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	hartrees
Energy at 0K	-492.864701
Energy at 298.15K	-492.868332
HF Energy	-492.864701
Nuclear repulsion energy	94.350500

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'	3632	3581	27.61	135.54	0.60	0.75
2	A'	3491	3443	23.65	270.72	0.15	0.26
3	A'	3024	2981	38.88	156.97	0.32	0.48
4	A'	1601	1578	153.43	6.00	0.74	0.85
5	A'	1427	1407	148.08	0.62	0.47	0.64
6	A'	1287	1269	107.14	3.65	0.68	0.81
7	A'	1120	1104	14.46	11.33	0.43	0.60
8	A'	867	854	10.97	12.72	0.18	0.30
9	A'	426	421	2.39	3.62	0.65	0.79
10	A"	929	916	25.77	0.81	0.75	0.86
11	A"	620	612	2.50	1.47	0.75	0.86
12	A"	312	307	160.10	1.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.780	-0.808
N3	1.334	0.820
H4	-0.549	1.588
H5	1.941	0.012
H6	1.744	1.741

	C1	S2	N3	H4	H5	H6
C1		1.6446	1.3460	1.0948	2.0403	2.0621
S2	1.6446		2.6674	2.4066	2.8413	3.5866
N3	1.3460	2.6674		2.0334	1.0104	1.0085
H4	1.0948	2.4066	2.0334		2.9466	2.2976
H5	2.0403	2.8413	1.0104	2.9466		1.7405
H6	2.0621	3.5866	1.0085	2.2976	1.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.274	C1	N3	H6	121.623
S2	C1	N3	125.943	S2	C1	H4	121.628
H5	N3	H6	119.103

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/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	-0.031
2	S	-0.273
3	N	-0.115
4	H	0.116
5	H	0.156
6	H	0.147

	x	y	z	Total
	3.197	2.984	0.000	4.373
CHELPG
AIM
ESP

	x	y	z
x	7.205	2.134	0.000
y	2.134	7.337	0.000
z	0.000	0.000	3.471

<r²>	67.428
(<r²>)^1/2	8.211

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)