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	hartrees
Energy at 0K	-476.776746
Energy at 298.15K	-476.780414
HF Energy	-476.776746
Nuclear repulsion energy	92.819051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3113	10.35
2	A'	3193	3059	3.30
3	A'	3166	3033	3.16
4	A'	2678	2566	14.96
5	A'	1682	1611	37.74
6	A'	1448	1387	8.61
7	A'	1321	1266	1.44
8	A'	1095	1049	26.95
9	A'	906	868	6.41
10	A'	693	664	18.96
11	A'	379	364	3.69
12	A"	995	953	22.40
13	A"	882	845	40.60
14	A"	603	578	11.49
15	A"	277	265	19.03

Atom	x (Å)	y (Å)
C1	1.287	1.117
C2	0.000	0.768
S3	-0.692	-0.865
H4	2.095	0.389
H5	1.569	2.166
H6	-0.784	1.521
H7	0.475	-1.545

	C1	C2	S3	H4	H5	H6	H7
C1		1.3341	2.8016	1.0869	1.0859	2.1108	2.7834
C2	1.3341		1.7734	2.1286	2.1017	1.0877	2.3607
S3	2.8016	1.7734		3.0564	3.7816	2.3880	1.3507
H4	1.0869	2.1286	3.0564		1.8527	3.0935	2.5231
H5	1.0859	2.1017	3.7816	1.8527		2.4401	3.8688
H6	2.1108	1.0877	2.3880	3.0935	2.4401		3.3145
H7	2.7834	2.3607	1.3507	2.5231	3.8688	3.3145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.174	C1	C2	H6	120.952
C2	C1	H4	122.771	C2	C1	H5	120.225
C2	S3	H7	97.240	S3	C2	H6	110.874
H4	C1	H5	117.004

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYPultrafine/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	-0.321
2	C	-0.238
3	S	-0.013
4	H	0.143
5	H	0.154
6	H	0.177
7	H	0.099

	x	y	z	Total
	0.967	0.371	0.000	1.036
CHELPG
AIM
ESP

	x	y	z
x	6.829	1.427	0.000
y	1.427	6.659	0.000
z	0.000	0.000	2.673

<r²>	73.924
(<r²>)^1/2	8.598

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)