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	hartrees
Energy at 0K	-492.746937
Energy at 298.15K	-492.750787
HF Energy	-492.746937
Nuclear repulsion energy	92.596807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3640	3640	21.58	116.34	0.66	0.79
2	A'	3494	3494	26.20	251.59	0.17	0.29
3	A'	3097	3097	32.15	141.64	0.34	0.50
4	A'	1662	1662	136.61	6.29	0.75	0.86
5	A'	1451	1451	146.15	3.79	0.22	0.36
6	A'	1326	1326	110.24	4.14	0.63	0.77
7	A'	1148	1148	16.07	15.01	0.53	0.70
8	A'	823	823	12.65	13.42	0.27	0.43
9	A'	424	424	2.82	4.88	0.69	0.82
10	A"	937	937	42.78	0.76	0.75	0.86
11	A"	684	684	166.05	1.26	0.75	0.86
12	A"	534	534	154.19	1.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.668
S2	-0.783	-0.841
N3	1.341	0.858
H4	-0.575	1.600
H5	1.959	0.054
H6	1.751	1.785

	C1	S2	N3	H4	H5	H6
C1		1.6998	1.3543	1.0946	2.0533	2.0767
S2	1.6998		2.7195	2.4493	2.8840	3.6487
N3	1.3543	2.7195		2.0543	1.0146	1.0137
H4	1.0946	2.4493	2.0543		2.9685	2.3328
H5	2.0533	2.8840	1.0146	2.9685		1.7442
H6	2.0767	3.6487	1.0137	2.3328	1.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.482	C1	N3	H6	121.897
S2	C1	N3	125.474	S2	C1	H4	120.910
H5	N3	H6	118.621

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/6-31G

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	-0.178
2	S	-0.069
3	N	-0.616
4	H	0.179
5	H	0.348
6	H	0.336

	x	y	z	Total
	3.533	3.446	0.000	4.935
CHELPG
AIM
ESP

	x	y	z
x	6.047	2.352	0.000
y	2.352	6.605	0.000
z	0.000	0.000	2.056

<r²>	69.432
(<r²>)^1/2	8.333

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)