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	hartrees
Energy at 0K	-492.867741
Energy at 298.15K	-492.871505
HF Energy	-492.867741
Nuclear repulsion energy	95.060441

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'	3753	3585	54.49	77.34	0.60	0.75
2	A'	3614	3452	64.15	151.44	0.13	0.23
3	A'	3122	2982	20.17	128.73	0.30	0.47
4	A'	1651	1577	204.47	3.44	0.72	0.84
5	A'	1480	1413	183.10	0.48	0.65	0.79
6	A'	1328	1269	136.85	2.55	0.50	0.67
7	A'	1157	1105	25.38	8.03	0.33	0.49
8	A'	902	861	17.99	16.30	0.18	0.31
9	A'	442	422	2.00	3.88	0.56	0.72
10	A"	981	937	24.70	1.59	0.75	0.86
11	A"	642	613	6.83	0.78	0.75	0.86
12	A"	389	371	181.65	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.634
S2	-0.773	-0.801
N3	1.324	0.814
H4	-0.552	1.573
H5	1.930	0.012
H6	1.730	1.731

	C1	S2	N3	H4	H5	H6
C1		1.6307	1.3360	1.0895	2.0279	2.0481
S2	1.6307		2.6472	2.3849	2.8228	3.5607
N3	1.3360	2.6472		2.0242	1.0056	1.0030
H4	1.0895	2.3849	2.0242		2.9328	2.2875
H5	2.0279	2.8228	1.0056	2.9328		1.7313
H6	2.0481	3.5607	1.0030	2.2875	1.7313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.330	C1	N3	H6	121.586
S2	C1	N3	126.041	S2	C1	H4	121.218
H5	N3	H6	119.085

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: wB97X-D/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	-0.294
3	N	-0.175
4	H	0.106
5	H	0.161
6	H	0.151

	x	y	z	Total
	3.237	3.126	0.000	4.500
CHELPG
AIM
ESP

	x	y	z
x	6.974	1.990	0.000
y	1.990	7.193	0.000
z	0.000	0.000	3.813

<r²>	66.646
(<r²>)^1/2	8.164

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)