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	hartrees
Energy at 0K	-474.239930
Energy at 298.15K	-474.243693
HF Energy	-474.239930
Nuclear repulsion energy	93.410272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3137	5.34
2	A'	3203	3074	1.53
3	A'	3179	3051	1.58
4	A'	2728	2618	6.34
5	A'	1683	1615	35.82
6	A'	1485	1425	7.76
7	A'	1353	1299	0.26
8	A'	1134	1089	26.94
9	A'	945	907	8.94
10	A'	716	687	16.96
11	A'	400	384	3.64
12	A"	1022	981	23.72
13	A"	940	902	75.33
14	A"	625	600	18.60
15	A"	281	270	21.68

Atom	x (Å)	y (Å)
C1	1.290	1.093
C2	0.000	0.761
S3	-0.695	-0.851
H4	2.083	0.350
H5	1.589	2.136
H6	-0.771	1.528
H7	0.472	-1.523

	C1	C2	S3	H4	H5	H6	H7
C1		1.3321	2.7782	1.0862	1.0850	2.1063	2.7408
C2	1.3321		1.7556	2.1229	2.1013	1.0873	2.3323
S3	2.7782	1.7556		3.0262	3.7601	2.3805	1.3462
H4	1.0862	2.1229	3.0262		1.8524	3.0870	2.4706
H5	1.0850	2.1013	3.7601	1.8524		2.4370	3.8255
H6	2.1063	1.0873	2.3805	3.0870	2.4370		3.2945
H7	2.7408	2.3323	1.3462	2.4706	3.8255	3.2945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.728	C1	C2	H6	120.716
C2	C1	H4	122.449	C2	C1	H5	120.430
C2	S3	H7	96.629	S3	C2	H6	111.556
H4	C1	H5	117.121

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBE1PBE/3-21G*

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	-0.436
2	C	-0.430
3	S	0.027
4	H	0.212
5	H	0.229
6	H	0.256
7	H	0.143

	x	y	z	Total
	1.035	0.349	0.000	1.092
CHELPG
AIM
ESP

	x	y	z
x	6.568	1.344	0.000
y	1.344	6.257	0.000
z	0.000	0.000	2.125

<r²>	73.098
(<r²>)^1/2	8.550

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)