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	hartrees
Energy at 0K	-836.814153
Energy at 298.15K
HF Energy	-836.814153
Nuclear repulsion energy	141.616150

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	3238	3066	4.88	54.48	0.75	0.86
2	A	3218	3047	3.50	90.83	0.74	0.85
3	A	3106	2940	11.33	145.15	0.03	0.06
4	A	2512	2378	39.21	188.79	0.34	0.50
5	A	1525	1443	16.51	16.34	0.69	0.82
6	A	1506	1426	16.75	24.20	0.75	0.86
7	A	1405	1330	1.18	3.79	0.40	0.57
8	A	1014	960	11.84	7.96	0.63	0.78
9	A	1014	959	7.75	8.71	0.73	0.85
10	A	818	774	4.12	31.76	0.70	0.82
11	A	675	639	1.34	17.24	0.36	0.53
12	A	447	423	0.84	30.59	0.28	0.44
13	A	254	240	32.17	20.61	0.75	0.86
14	A	214	202	0.70	7.04	0.62	0.77
15	A	150	142	1.29	0.22	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.684	0.759	-0.001
S2	-0.556	-0.740	0.010
S3	1.442	0.241	-0.088
H4	1.656	0.368	1.268
H5	-1.480	1.369	-0.878
H6	-2.697	0.357	-0.053
H7	-1.559	1.337	0.913

	C1	S2	S3	H4	H5	H6	H7
C1		1.8753	3.1694	3.5937	1.0881	1.0916	1.0884
S2	1.8753		2.2274	2.7746	2.4678	2.4070	2.4767
S3	3.1694	2.2274		1.3785	3.2302	4.1411	3.3486
H4	3.5937	2.7746	1.3785		3.9295	4.5494	3.3771
H5	1.0881	2.4678	3.2302	3.9295		1.7851	1.7931
H6	1.0916	2.4070	4.1411	4.5494	1.7851		1.7856
H7	1.0884	2.4767	3.3486	3.3771	1.7931	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.811	S2	C1	H5	109.905
S2	C1	H6	105.368	S2	C1	H7	110.543
S2	S3	H4	97.834	H5	C1	H6	109.964
H5	C1	H7	110.938	H6	C1	H7	109.979

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

using model chemistry: mPW1PW91/6-31G

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	-0.714
2	S	0.076
3	S	-0.108
4	H	0.086
5	H	0.228
6	H	0.219
7	H	0.214

	x	y	z	Total
	-1.346	1.576	1.309	2.451
CHELPG
AIM
ESP

	x	y	z
x	9.577	0.787	0.245
y	0.787	5.471	0.089
z	0.245	0.089	4.725

<r²>	111.202
(<r²>)^1/2	10.545

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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