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	hartrees
Energy at 0K	-486.972974
Energy at 298.15K
HF Energy	-486.972974
Nuclear repulsion energy	93.780801

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'	3972	3503	9.48	50.10	0.72	0.84
2	A'	3745	3304	58.74	110.53	0.15	0.26
3	A'	3342	2948	9.06	49.20	0.41	0.58
4	A'	1754	1547	105.11	13.41	0.64	0.78
5	A'	1607	1418	90.01	2.99	0.59	0.74
6	A'	1379	1217	88.87	7.59	0.71	0.83
7	A'	1207	1065	5.08	5.92	0.17	0.30
8	A'	972	858	0.54	11.58	0.29	0.45
9	A'	430	380	2.02	3.12	0.57	0.73
10	A"	952	840	10.95	0.08	0.75	0.86
11	A"	580	512	3.48	2.42	0.75	0.86
12	A"	310i	273i	244.67	0.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.622
S2	-0.821	-0.766
N3	1.390	0.755
H4	-0.453	1.634
H5	2.000	-0.081
H6	1.856	1.678

	C1	S2	N3	H4	H5	H6
C1		1.6122	1.3965	1.1095	2.1195	2.1358
S2	1.6122		2.6835	2.4280	2.9026	3.6249
N3	1.3965	2.6835		2.0425	1.0345	1.0341
H4	1.1095	2.4280	2.0425		2.9933	2.3102
H5	2.1195	2.9026	1.0345	2.9933		1.7647
H6	2.1358	3.6249	1.0341	2.3102	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	120.631	C1	N3	H6	122.273
S2	C1	N3	126.085	S2	C1	H4	125.267
H5	N3	H6	117.096

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/STO-3G

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	-0.111
2	S	-0.011
3	N	-0.369
4	H	0.071
5	H	0.212
6	H	0.209

	x	y	z	Total
	2.437	1.663	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	3.441	1.568	0.000
y	1.568	3.448	0.000
z	0.000	0.000	0.666

<r²>	66.205
(<r²>)^1/2	8.137

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)