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	hartrees
Energy at 0K	-492.593687
Energy at 298.15K	-492.597440
HF Energy	-492.593687
Nuclear repulsion energy	94.623863

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'	3755	3587	56.95	93.29	0.59	0.74
2	A'	3609	3447	63.07	200.47	0.12	0.21
3	A'	3133	2993	24.38	151.95	0.35	0.52
4	A'	1653	1579	225.42	3.82	0.63	0.77
5	A'	1477	1411	195.16	2.28	0.14	0.25
6	A'	1337	1277	111.17	6.22	0.61	0.76
7	A'	1152	1100	23.89	11.41	0.17	0.28
8	A'	901	861	17.26	14.55	0.15	0.26
9	A'	439	419	1.79	4.06	0.54	0.70
10	A"	966	923	35.32	3.05	0.75	0.86
11	A"	628	600	5.53	0.30	0.75	0.86
12	A"	396	379	221.20	0.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.775	-0.807
N3	1.327	0.821
H4	-0.557	1.580
H5	1.938	0.016
H6	1.734	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6403	1.3396	1.0939	2.0355	2.0556
S2	1.6403		2.6590	2.3973	2.8357	3.5773
N3	1.3396	2.6590		2.0311	1.0099	1.0077
H4	1.0939	2.3973	2.0311		2.9443	2.2961
H5	2.0355	2.8357	1.0099	2.9443		1.7383
H6	2.0556	3.5773	1.0077	2.2961	1.7383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.408	C1	N3	H6	121.615
S2	C1	N3	126.026	S2	C1	H4	121.210
H5	N3	H6	118.977

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/6-31+G**

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	-0.109
2	S	-0.293
3	N	-0.438
4	H	0.181
5	H	0.337
6	H	0.321

	x	y	z	Total
	3.311	3.207	0.000	4.609
CHELPG
AIM
ESP

	x	y	z
x	7.173	2.105	0.000
y	2.105	7.442	0.000
z	0.000	0.000	3.719

<r²>	67.392
(<r²>)^1/2	8.209

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)