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	hartrees
Energy at 0K	-476.796200
Energy at 298.15K	-476.799871
HF Energy	-476.796200
Nuclear repulsion energy	93.218440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3136	9.49
2	A'	3111	3068	2.20
3	A'	3091	3048	4.12
4	A'	2629	2593	3.02
5	A'	1608	1586	52.01
6	A'	1402	1383	9.26
7	A'	1285	1267	0.51
8	A'	1066	1052	21.73
9	A'	885	873	3.80
10	A'	681	671	19.18
11	A'	376	371	3.47
12	A"	962	949	19.25
13	A"	848	837	41.21
14	A"	591	583	15.90
15	A"	301	296	10.65

Atom	x (Å)	y (Å)
C1	1.289	1.108
C2	0.000	0.758
S3	-0.693	-0.856
H4	2.092	0.375
H5	1.570	2.157
H6	-0.782	1.515
H7	0.470	-1.537

	C1	C2	S3	H4	H5	H6	H7
C1		1.3362	2.7908	1.0866	1.0856	2.1107	2.7685
C2	1.3362		1.7565	2.1266	2.1028	1.0885	2.3418
S3	2.7908	1.7565		3.0451	3.7681	2.3731	1.3473
H4	1.0866	2.1266	3.0451		1.8564	3.0913	2.5072
H5	1.0856	2.1028	3.7681	1.8564		2.4374	3.8536
H6	2.1107	1.0885	2.3731	3.0913	2.4374		3.2983
H7	2.7685	2.3418	1.3473	2.5072	3.8536	3.2983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.438	C1	C2	H6	120.699
C2	C1	H4	122.406	C2	C1	H5	120.163
C2	S3	H7	97.084	S3	C2	H6	110.863
H4	C1	H5	117.431

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B97D3/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	-0.210
2	C	-0.028
3	S	-0.087
4	H	0.065
5	H	0.086
6	H	0.084
7	H	0.089

	x	y	z	Total
	0.684	0.200	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	7.887	1.740	0.000
y	1.740	7.803	0.000
z	0.000	0.000	4.293

<r²>	73.538
(<r²>)^1/2	8.575

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)