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	hartrees
Energy at 0K	-836.836156
Energy at 298.15K
HF Energy	-836.836156
Nuclear repulsion energy	148.450748

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	3193	3028	5.74	60.40	0.75	0.86
2	A	3179	3015	5.06	88.75	0.74	0.85
3	A	3083	2924	16.40	127.84	0.02	0.04
4	A	2678	2540	21.29	163.35	0.33	0.49
5	A	1514	1436	11.26	14.98	0.73	0.85
6	A	1497	1420	10.91	21.34	0.75	0.86
7	A	1400	1328	1.87	4.97	0.44	0.61
8	A	1010	958	11.34	6.04	0.56	0.72
9	A	1005	953	5.02	6.11	0.74	0.85
10	A	918	870	9.73	29.62	0.66	0.80
11	A	720	683	1.49	12.83	0.35	0.52
12	A	524	497	0.72	18.38	0.27	0.43
13	A	327	310	22.70	9.05	0.75	0.86
14	A	246	234	0.18	5.09	0.60	0.75
15	A	172	163	0.71	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	0.688	-0.006
S2	-0.480	-0.707	0.016
S3	1.356	0.243	-0.088
H4	1.567	0.459	1.226
H5	-1.498	1.306	-0.894
H6	-2.648	0.245	-0.039
H7	-1.556	1.296	0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8195	3.0377	3.4501	1.0917	1.0942	1.0921
S2	1.8195		2.0699	2.6483	2.4325	2.3684	2.4386
S3	3.0377	2.0699		1.3484	3.1507	4.0042	3.2491
H4	3.4501	2.6483	1.3484		3.8217	4.4056	3.2495
H5	1.0917	2.4325	3.1507	3.8217		1.7821	1.7906
H6	1.0942	2.3684	4.0042	4.4056	1.7821		1.7814
H7	1.0921	2.4386	3.2491	3.2495	1.7906	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.516	S2	C1	H5	110.862
S2	C1	H6	106.061	S2	C1	H7	111.293
S2	S3	H4	99.388	H5	C1	H6	109.230
H5	C1	H7	110.154	H6	C1	H7	109.130

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: wB97X-D/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	-0.643
2	S	0.031
3	S	-0.142
4	H	0.123
5	H	0.217
6	H	0.210
7	H	0.205

	x	y	z	Total
	-1.134	1.430	1.040	2.100
CHELPG
AIM
ESP

	x	y	z
x	8.600	0.495	0.200
y	0.495	5.492	0.122
z	0.200	0.122	4.887

<r²>	102.779
(<r²>)^1/2	10.138

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)