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DHf: 70.8 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dipole: 2.3 Debye, REF: J. P. Pasinski, R. A. Beaudet, J. Chem. Phys., 61, 683 (1974).
C4B2H6 D=2.26 DR=PB1974 H=70.8 HR=PW91D B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 B 2.33991755 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 1.57937937 +1 42.2338395 +1 0.0000000 +0 1 2 0 0.0000 C 1.57795394 +1 74.9149294 +1 -112.8429147 +1 2 1 3 0.0000 C 1.51674539 +1 105.0715515 +1 -0.0055799 +1 4 2 1 0.0000 C 1.54569467 +1 60.6375244 +1 72.5908118 +1 5 4 2 0.0000 H 1.17400503 +1 145.0196740 +1 -101.7617857 +1 1 2 3 0.0000 H 1.17409847 +1 144.9396086 +1 -145.8931309 +1 2 1 4 0.0000 H 1.06908801 +1 127.8242636 +1 -147.9313616 +1 3 1 2 0.0000 H 1.07047349 +1 129.7297788 +1 -164.8408389 +1 4 2 5 0.0000 H 1.07064365 +1 123.4457395 +1 121.4095709 +1 5 4 6 0.0000 H 1.06707598 +1 130.0379146 +1 118.5537597 +1 6 5 4 0.0000