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	hartrees
Energy at 0K	-492.677947
Energy at 298.15K	-492.681683
HF Energy	-492.677947
Nuclear repulsion energy	95.089458

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'	3734	3734	48.41	96.87	0.59	0.74
2	A'	3594	3594	51.70	192.73	0.13	0.24
3	A'	3102	3102	25.35	144.24	0.30	0.46
4	A'	1639	1639	205.90	3.79	0.73	0.84
5	A'	1473	1473	179.18	0.54	0.71	0.83
6	A'	1328	1328	98.93	2.87	0.63	0.78
7	A'	1147	1147	21.03	9.90	0.34	0.50
8	A'	903	903	14.29	13.81	0.18	0.31
9	A'	436	436	2.16	3.39	0.58	0.74
10	A"	970	970	25.61	1.29	0.75	0.86
11	A"	641	641	5.24	0.96	0.75	0.86
12	A"	371	371	174.28	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.634
S2	-0.773	-0.801
N3	1.322	0.814
H4	-0.552	1.576
H5	1.928	0.010
H6	1.729	1.732

	C1	S2	N3	H4	H5	H6
C1		1.6302	1.3346	1.0914	2.0261	2.0482
S2	1.6302		2.6456	2.3872	2.8194	3.5605
N3	1.3346	2.6456		2.0233	1.0064	1.0041
H4	1.0914	2.3872	2.0233		2.9325	2.2863
H5	2.0261	2.8194	1.0064	2.9325		1.7338
H6	2.0482	3.5605	1.0041	2.2863	1.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.207	C1	N3	H6	121.626
S2	C1	N3	126.039	S2	C1	H4	121.323
H5	N3	H6	119.167

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.050
2	S	-0.295
3	N	-0.227
4	H	0.098
5	H	0.190
6	H	0.184

	x	y	z	Total
	3.189	3.029	0.000	4.398
CHELPG
AIM
ESP

	x	y	z
x	7.089	1.990	0.000
y	1.990	7.283	0.000
z	0.000	0.000	3.813

<r²>	66.647
(<r²>)^1/2	8.164

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)