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	hartrees
Energy at 0K	-492.481073
Energy at 298.15K	-492.484974
HF Energy	-492.391811
Nuclear repulsion energy	92.701240

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'	3727	3727	38.33	91.12	0.65	0.79
2	A'	3587	3587	66.31	171.27	0.16	0.28
3	A'	3188	3188	19.03	120.88	0.34	0.51
4	A'	1715	1715	142.60	5.12	0.75	0.86
5	A'	1494	1494	152.03	2.70	0.20	0.33
6	A'	1357	1357	150.97	4.83	0.52	0.69
7	A'	1182	1182	18.62	13.98	0.49	0.66
8	A'	838	838	13.99	20.36	0.27	0.43
9	A'	432	432	2.32	6.10	0.65	0.79
10	A"	977	977	38.64	1.13	0.75	0.86
11	A"	708	708	213.65	0.78	0.75	0.86
12	A"	550	550	139.78	0.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.667
S2	-0.778	-0.845
N3	1.335	0.868
H4	-0.585	1.585
H5	1.959	0.073
H6	1.735	1.794

	C1	S2	N3	H4	H5	H6
C1		1.7007	1.3502	1.0883	2.0473	2.0689
S2	1.7007		2.7207	2.4377	2.8876	3.6446
N3	1.3502	2.7207		2.0494	1.0106	1.0090
H4	1.0883	2.4377	2.0494		2.9593	2.3287
H5	2.0473	2.8876	1.0106	2.9593		1.7361
H6	2.0689	3.6446	1.0090	2.3287	1.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.581	C1	N3	H6	121.873
S2	C1	N3	125.798	S2	C1	H4	120.263
H5	N3	H6	118.547

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	-0.155
2	S	-0.074
3	N	-0.656
4	H	0.180
5	H	0.358
6	H	0.346

	x	y	z	Total
	3.489	3.534	0.000	4.966
CHELPG
AIM
ESP

	x	y	z
x	5.949	2.449	0.000
y	2.449	6.619	0.000
z	0.000	0.000	2.009

<r²>	69.663
(<r²>)^1/2	8.346

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)