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	hartrees
Energy at 0K	-490.186395
Energy at 298.15K	-490.190308
HF Energy	-490.076666
Nuclear repulsion energy	94.070799

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'	3642	3642	39.45	96.85	0.64	0.78
2	A'	3509	3509	65.98	153.87	0.16	0.27
3	A'	3129	3129	25.39	111.97	0.34	0.51
4	A'	1705	1705	120.17	6.67	0.74	0.85
5	A'	1497	1497	133.52	4.06	0.28	0.43
6	A'	1331	1331	178.33	6.10	0.48	0.65
7	A'	1192	1192	13.26	12.70	0.43	0.61
8	A'	887	887	11.01	16.08	0.28	0.44
9	A'	444	444	2.34	4.60	0.63	0.77
10	A"	995	995	27.37	0.90	0.75	0.86
11	A"	697	697	130.03	1.47	0.75	0.86
12	A"	536	536	189.58	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.783	-0.809
N3	1.340	0.822
H4	-0.552	1.581
H5	1.950	0.011
H6	1.754	1.747

	C1	S2	N3	H4	H5	H6
C1		1.6480	1.3519	1.0900	2.0496	2.0736
S2	1.6480		2.6773	2.4008	2.8538	3.6015
N3	1.3519	2.6773		2.0385	1.0155	1.0134
H4	1.0900	2.4008	2.0385		2.9543	2.3123
H5	2.0496	2.8538	1.0155	2.9543		1.7474
H6	2.0736	3.6015	1.0134	2.3123	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.259	C1	N3	H6	121.828
S2	C1	N3	126.079	S2	C1	H4	121.175
H5	N3	H6	118.913

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/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	-0.055
2	S	-0.147
3	N	-0.697
4	H	0.221
5	H	0.345
6	H	0.332

	x	y	z	Total
	3.432	3.236	0.000	4.717
CHELPG
AIM
ESP

	x	y	z
x	5.712	2.175	0.000
y	2.175	6.069	0.000
z	0.000	0.000	1.894

<r²>	67.692
(<r²>)^1/2	8.228

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)