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	hartrees
Energy at 0K	-836.912752
Energy at 298.15K
HF Energy	-836.912752
Nuclear repulsion energy	146.965600

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	3062	3062	8.33	61.68	0.75	0.86
2	A	3044	3044	8.10	94.12	0.75	0.86
3	A	2966	2966	18.84	205.06	0.03	0.06
4	A	2508	2508	12.47	180.47	0.25	0.41
5	A	1442	1442	7.99	7.95	0.74	0.85
6	A	1421	1421	7.56	10.75	0.75	0.86
7	A	1303	1303	3.99	1.10	0.52	0.68
8	A	942	942	4.39	2.95	0.44	0.61
9	A	938	938	4.15	2.82	0.50	0.67
10	A	850	850	4.80	18.88	0.54	0.70
11	A	636	636	2.32	12.33	0.27	0.42
12	A	464	464	0.82	9.22	0.21	0.35
13	A	329	329	11.07	6.60	0.75	0.86
14	A	230	230	0.21	5.71	0.56	0.72
15	A	160	160	0.42	0.03	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.686	0.684	-0.005
S2	-0.478	-0.707	0.015
S3	1.375	0.247	-0.089
H4	1.592	0.449	1.239
H5	-1.547	1.304	-0.895
H6	-2.675	0.211	-0.039
H7	-1.603	1.289	0.902

	C1	S2	S3	H4	H5	H6	H7
C1		1.8419	3.0927	3.5141	1.0934	1.0974	1.0939
S2	1.8419		2.0868	2.6684	2.4528	2.3817	2.4566
S3	3.0927	2.0868		1.3601	3.2104	4.0506	3.3064
H4	3.5141	2.6684	1.3601		3.8913	4.4614	3.3208
H5	1.0934	2.4528	3.2104	3.8913		1.7888	1.7979
H6	1.0974	2.3817	4.0506	4.4614	1.7888		1.7888
H7	1.0939	2.4566	3.3064	3.3208	1.7979	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.672	S2	C1	H5	110.767
S2	C1	H6	105.431	S2	C1	H7	111.022
S2	S3	H4	99.281	H5	C1	H6	109.474
H5	C1	H7	110.565	H6	C1	H7	109.444

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

using model chemistry: BLYP/Def2TZVPP

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	-0.254
2	S	-0.069
3	S	-0.138
4	H	0.110
5	H	0.124
6	H	0.113
7	H	0.115

	x	y	z	Total
	-0.999	1.128	0.728	1.674
CHELPG
AIM
ESP

	x	y	z
x	10.560	0.239	0.178
y	0.239	6.931	0.103
z	0.178	0.103	6.083

<r²>	105.002
(<r²>)^1/2	10.247

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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