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	hartrees
Energy at 0K	-492.789017
Energy at 298.15K	-492.792683
HF Energy	-492.789017
Nuclear repulsion energy	94.340712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3576	49.12
2	A'	3557	3432	48.48
3	A'	3097	2988	29.30
4	A'	1613	1557	226.31
5	A'	1462	1411	138.38
6	A'	1325	1278	70.73
7	A'	1132	1092	16.47
8	A'	893	862	12.23
9	A'	431	416	2.51
10	A"	958	924	24.44
11	A"	637	615	5.01
12	A"	317	306	178.53

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.777	-0.810
N3	1.329	0.823
H4	-0.556	1.594
H5	1.938	0.011
H6	1.740	1.748

	C1	S2	N3	H4	H5	H6
C1		1.6464	1.3415	1.1022	2.0381	2.0616
S2	1.6464		2.6646	2.4137	2.8362	3.5881
N3	1.3415	2.6646		2.0363	1.0146	1.0121
H4	1.1022	2.4137	2.0363		2.9534	2.3004
H5	2.0381	2.8362	1.0146	2.9534		1.7480
H6	2.0616	3.5881	1.0121	2.3004	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.127	C1	N3	H6	121.680
S2	C1	N3	125.900	S2	C1	H4	121.586
H5	N3	H6	119.193

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.019
2	S	-0.245
3	N	-0.051
4	H	0.074
5	H	0.123
6	H	0.118

	x	y	z	Total
	3.315	3.101	0.000	4.540
CHELPG
AIM
ESP

	x	y	z
x	6.075	2.100	0.000
y	2.100	6.496	0.000
z	0.000	0.000	2.394

<r²>	67.133
(<r²>)^1/2	8.193

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)