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	hartrees
Energy at 0K	-492.581893
Energy at 298.15K	-492.585540
HF Energy	-492.443551
Nuclear repulsion energy	94.312658

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'	3724	3535	46.44	95.26	0.63	0.77
2	A'	3590	3408	66.81	162.22	0.15	0.26
3	A'	3153	2993	26.72	122.91	0.34	0.51
4	A'	1679	1594	180.91	4.53	0.74	0.85
5	A'	1495	1419	168.86	1.86	0.19	0.31
6	A'	1344	1275	124.04	4.89	0.65	0.79
7	A'	1164	1105	18.38	13.89	0.41	0.58
8	A'	893	848	12.49	17.59	0.26	0.41
9	A'	439	416	2.20	4.26	0.64	0.78
10	A"	973	923	27.71	0.98	0.75	0.86
11	A"	634	602	7.40	1.31	0.75	0.86
12	A"	304	289	242.34	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.779	-0.809
N3	1.333	0.822
H4	-0.549	1.585
H5	1.943	0.016
H6	1.745	1.744

	C1	S2	N3	H4	H5	H6
C1		1.6466	1.3450	1.0917	2.0414	2.0639
S2	1.6466		2.6688	2.4052	2.8449	3.5901
N3	1.3450	2.6688		2.0304	1.0114	1.0093
H4	1.0917	2.4052	2.0304		2.9450	2.2993
H5	2.0414	2.8449	1.0114	2.9450		1.7390
H6	2.0639	3.5901	1.0093	2.2993	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.395	C1	N3	H6	121.835
S2	C1	N3	125.985	S2	C1	H4	121.565
H5	N3	H6	118.769

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/6-31G*

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	-0.038
2	S	-0.209
3	N	-0.671
4	H	0.184
5	H	0.373
6	H	0.361

	x	y	z	Total
	3.353	3.199	0.000	4.635
CHELPG
AIM
ESP

	x	y	z
x	6.137	2.209	-0.000
y	2.209	6.482	-0.000
z	-0.000	-0.000	2.367

<r²>	67.453
(<r²>)^1/2	8.213

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)