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	hartrees
Energy at 0K	-492.905472
Energy at 298.15K	-492.909206
HF Energy	-492.905472
Nuclear repulsion energy	95.133934

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'	3737	3576	47.25	97.12	0.60	0.75
2	A'	3596	3442	53.35	182.10	0.14	0.24
3	A'	3112	2979	25.99	133.77	0.31	0.48
4	A'	1640	1569	204.78	4.48	0.73	0.84
5	A'	1474	1411	178.55	0.51	0.52	0.69
6	A'	1328	1271	99.33	2.97	0.55	0.71
7	A'	1144	1095	20.47	9.96	0.39	0.56
8	A'	901	862	13.84	14.35	0.17	0.29
9	A'	430	412	2.37	3.60	0.64	0.78
10	A"	970	929	24.01	0.96	0.75	0.86
11	A"	641	613	5.60	1.11	0.75	0.86
12	A"	367	351	172.48	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.636
S2	-0.772	-0.802
N3	1.321	0.815
H4	-0.551	1.574
H5	1.924	0.011
H6	1.728	1.730

	C1	S2	N3	H4	H5	H6
C1		1.6315	1.3331	1.0878	2.0227	2.0456
S2	1.6315		2.6444	2.3859	2.8157	3.5582
N3	1.3331	2.6444		2.0197	1.0044	1.0022
H4	1.0878	2.3859	2.0197		2.9265	2.2838
H5	2.0227	2.8157	1.0044	2.9265		1.7303
H6	2.0456	3.5582	1.0022	2.2838	1.7303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.176	C1	N3	H6	121.669
S2	C1	N3	125.948	S2	C1	H4	121.364
H5	N3	H6	119.155

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/cc-pVTZ

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	-0.039
2	S	-0.288
3	N	-0.174
4	H	0.145
5	H	0.182
6	H	0.174

	x	y	z	Total
	3.211	3.069	0.000	4.442
CHELPG
AIM
ESP

	x	y	z
x	6.857	2.035	0.000
y	2.035	7.066	0.000
z	0.000	0.000	3.429

<r²>	66.495
(<r²>)^1/2	8.154

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)