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	hartrees
Energy at 0K	-492.632564
Energy at 298.15K	-492.636245
HF Energy	-492.632564
Nuclear repulsion energy	94.504167

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'	3726	3584	51.95	110.97	0.63	0.77
2	A'	3575	3439	51.47	185.17	0.15	0.26
3	A'	3110	2991	28.50	149.27	0.31	0.47
4	A'	1621	1559	244.47	5.67	0.63	0.77
5	A'	1471	1415	139.24	1.38	0.23	0.37
6	A'	1332	1281	63.98	3.50	0.64	0.78
7	A'	1136	1093	17.21	11.71	0.45	0.62
8	A'	901	867	13.06	12.06	0.23	0.37
9	A'	434	417	2.51	4.40	0.70	0.82
10	A"	964	928	24.12	0.94	0.75	0.86
11	A"	643	619	5.25	1.64	0.75	0.86
12	A"	322	310	179.69	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.775	-0.809
N3	1.326	0.821
H4	-0.556	1.593
H5	1.932	0.008
H6	1.737	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6438	1.3386	1.1018	2.0334	2.0581
S2	1.6438		2.6590	2.4111	2.8277	3.5819
N3	1.3386	2.6590		2.0342	1.0137	1.0111
H4	1.1018	2.4111	2.0342		2.9497	2.2978
H5	2.0334	2.8277	1.0137	2.9497		1.7476
H6	2.0581	3.5819	1.0111	2.2978	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.992	C1	N3	H6	121.677
S2	C1	N3	125.839	S2	C1	H4	121.588
H5	N3	H6	119.331

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.016
2	S	-0.246
3	N	-0.050
4	H	0.074
5	H	0.122
6	H	0.116

	x	y	z	Total
	3.311	3.112	0.000	4.544
CHELPG
AIM
ESP

	x	y	z
x	6.068	2.090	0.000
y	2.090	6.494	0.000
z	0.000	0.000	2.395

<r²>	66.965
(<r²>)^1/2	8.183

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)