PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thioformaldehyde
2061 Thioformaldehyde
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ΔHf: 24.3 kcal/mol, REF: J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
Dipole: 1.6 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 9.3 eV, REF: B. Solouki, P. Rosmus, H. Bock, Chem. Phys. Lett., 98, 6054 (1976).
PM7
Thioformaldehyde
D=1.65 I=9.34 IR=SRB1976 DR=MCC1963 H=24.3 HR=GZ1989
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.57334303 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.08744423 +1 124.3190586 +1 0.0000000 +0 2 1 0
H 1.08743821 +1 124.3039203 +1 179.9996866 +1 2 1 3