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	hartrees
Energy at 0K	-490.462272
Energy at 298.15K	-490.466218
HF Energy	-490.462272
Nuclear repulsion energy	94.593944

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'	3665	3507	43.23	97.32	0.65	0.79
2	A'	3532	3379	63.74	156.17	0.16	0.27
3	A'	3128	2993	24.12	114.06	0.34	0.50
4	A'	1692	1619	145.70	6.80	0.75	0.85
5	A'	1496	1431	166.55	3.93	0.25	0.40
6	A'	1347	1289	144.03	4.65	0.52	0.68
7	A'	1186	1135	16.95	11.94	0.46	0.63
8	A'	900	861	13.80	12.13	0.27	0.43
9	A'	442	423	2.50	4.15	0.65	0.79
10	A"	996	953	27.19	0.96	0.75	0.86
11	A"	721	690	173.14	1.25	0.75	0.86
12	A"	558	533	157.64	1.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.778	-0.804
N3	1.331	0.816
H4	-0.551	1.578
H5	1.939	0.005
H6	1.747	1.738

	C1	S2	N3	H4	H5	H6
C1		1.6377	1.3433	1.0901	2.0397	2.0654
S2	1.6377		2.6599	2.3921	2.8352	3.5835
N3	1.3433	2.6599		2.0309	1.0138	1.0118
H4	1.0901	2.3921	2.0309		2.9456	2.3044
H5	2.0397	2.8352	1.0138	2.9456		1.7443
H6	2.0654	3.5835	1.0118	2.3044	1.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.179	C1	N3	H6	121.933
S2	C1	N3	126.034	S2	C1	H4	121.237
H5	N3	H6	118.888

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/3-21G

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	-0.094
2	S	-0.128
3	N	-0.720
4	H	0.242
5	H	0.357
6	H	0.343

	x	y	z	Total
	3.432	3.229	0.000	4.712
CHELPG
AIM
ESP

	x	y	z
x	5.608	2.085	0.000
y	2.085	6.005	0.000
z	0.000	0.000	1.924

<r²>	66.906
(<r²>)^1/2	8.180

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)