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	hartrees
Energy at 0K	-492.821353
Energy at 298.15K	-492.825101
HF Energy	-492.821353
Nuclear repulsion energy	94.582687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3577	46.64
2	A'	3573	3446	52.24
3	A'	3099	2988	26.31
4	A'	1641	1583	193.34
5	A'	1466	1414	178.30
6	A'	1322	1275	117.77
7	A'	1146	1105	22.03
8	A'	888	856	15.04
9	A'	433	418	1.81
10	A"	957	923	32.01
11	A"	630	608	7.25
12	A"	394	380	201.64

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.774	-0.810
N3	1.325	0.826
H4	-0.558	1.578
H5	1.938	0.024
H6	1.729	1.747

	C1	S2	N3	H4	H5	H6
C1		1.6436	1.3379	1.0920	2.0329	2.0536
S2	1.6436		2.6611	2.3984	2.8372	3.5788
N3	1.3379	2.6611		2.0277	1.0086	1.0066
H4	1.0920	2.3984	2.0277		2.9398	2.2934
H5	2.0329	2.8372	1.0086	2.9398		1.7356
H6	2.0536	3.5788	1.0066	2.2934	1.7356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.416	C1	N3	H6	121.672
S2	C1	N3	126.084	S2	C1	H4	121.178
H5	N3	H6	118.911

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3PW91/TZVP

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	-0.078
2	S	-0.227
3	N	-0.325
4	H	0.133
5	H	0.252
6	H	0.245

	x	y	z	Total
	3.282	3.135	0.000	4.538
CHELPG
AIM
ESP

	x	y	z
x	6.677	2.215	0.000
y	2.215	7.133	0.000
z	0.000	0.000	3.245

<r²>	67.256
(<r²>)^1/2	8.201

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)