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	hartrees
Energy at 0K	-492.652862
Energy at 298.15K	-492.656595
HF Energy	-492.652862
Nuclear repulsion energy	95.095218

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'	3736	3736	49.26	94.23	0.59	0.75
2	A'	3597	3597	53.34	188.02	0.13	0.24
3	A'	3103	3103	24.58	142.14	0.30	0.46
4	A'	1638	1638	209.23	3.68	0.73	0.84
5	A'	1473	1473	179.85	0.58	0.71	0.83
6	A'	1328	1328	96.86	2.87	0.62	0.77
7	A'	1146	1146	21.34	9.77	0.33	0.50
8	A'	904	904	14.22	13.95	0.18	0.31
9	A'	435	435	2.18	3.38	0.58	0.73
10	A"	970	970	25.65	1.29	0.75	0.86
11	A"	641	641	4.96	0.94	0.75	0.86
12	A"	368	368	174.50	0.65	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.634
S2	-0.773	-0.801
N3	1.323	0.814
H4	-0.552	1.576
H5	1.927	0.009
H6	1.729	1.732

	C1	S2	N3	H4	H5	H6
C1		1.6300	1.3347	1.0917	2.0261	2.0483
S2	1.6300		2.6451	2.3873	2.8186	3.5602
N3	1.3347	2.6451		2.0237	1.0066	1.0043
H4	1.0917	2.3873	2.0237		2.9329	2.2866
H5	2.0261	2.8186	1.0066	2.9329		1.7344
H6	2.0483	3.5602	1.0043	2.2866	1.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.190	C1	N3	H6	121.616
S2	C1	N3	126.018	S2	C1	H4	121.334
H5	N3	H6	119.194

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/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	0.045
2	S	-0.292
3	N	-0.240
4	H	0.097
5	H	0.198
6	H	0.192

	x	y	z	Total
	3.197	3.035	0.000	4.408
CHELPG
AIM
ESP

	x	y	z
x	7.075	1.984	0.000
y	1.984	7.265	0.000
z	0.000	0.000	3.810

<r²>	66.621
(<r²>)^1/2	8.162

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)