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	hartrees
Energy at 0K	-836.548170
Energy at 298.15K
HF Energy	-836.548170
Nuclear repulsion energy	148.029853

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	3076	3054	5.93	59.32	0.75	0.86
2	A	3059	3038	5.78	93.15	0.74	0.85
3	A	2972	2952	16.10	199.21	0.03	0.06
4	A	2530	2513	10.08	183.99	0.25	0.39
5	A	1424	1414	8.86	8.07	0.74	0.85
6	A	1402	1392	8.65	9.47	0.75	0.86
7	A	1285	1276	2.08	1.90	0.50	0.67
8	A	937	930	5.19	2.50	0.39	0.56
9	A	932	926	4.51	2.15	0.50	0.67
10	A	845	839	4.61	20.06	0.54	0.70
11	A	670	665	2.90	10.36	0.23	0.37
12	A	495	492	0.78	8.46	0.21	0.35
13	A	331	328	12.55	6.60	0.75	0.86
14	A	231	229	0.23	5.75	0.56	0.72
15	A	158	157	0.47	0.02	0.62	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.682	-0.005
S2	-0.475	-0.705	0.015
S3	1.361	0.245	-0.089
H4	1.575	0.447	1.243
H5	-1.516	1.306	-0.894
H6	-2.660	0.217	-0.047
H7	-1.582	1.285	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8269	3.0579	3.4795	1.0955	1.0993	1.0961
S2	1.8269		2.0699	2.6524	2.4394	2.3718	2.4448
S3	3.0579	2.0699		1.3638	3.1701	4.0210	3.2762
H4	3.4795	2.6524	1.3638		3.8545	4.4327	3.2837
H5	1.0955	2.4394	3.1701	3.8545		1.7916	1.8016
H6	1.0993	2.3718	4.0210	4.4327	1.7916		1.7917
H7	1.0961	2.4448	3.2762	3.2837	1.8016	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.213	S2	C1	H5	110.669
S2	C1	H6	105.589	S2	C1	H7	111.045
S2	S3	H4	99.078	H5	C1	H6	109.426
H5	C1	H7	110.586	H6	C1	H7	109.392

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.265
2	S	-0.055
3	S	-0.124
4	H	0.104
5	H	0.122
6	H	0.106
7	H	0.112

	x	y	z	Total
	-1.025	1.172	0.778	1.741
CHELPG
AIM
ESP

	x	y	z
x	10.344	0.239	0.193
y	0.239	6.847	0.098
z	0.193	0.098	5.962

<r²>	103.397
(<r²>)^1/2	10.168

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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