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	hartrees
Energy at 0K	-832.727037
Energy at 298.15K
HF Energy	-832.727037
Nuclear repulsion energy	138.817596

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	3152	3099	6.58	47.22	0.75	0.86
2	A	3125	3072	4.70	83.01	0.75	0.86
3	A	3026	2975	9.57	141.86	0.05	0.09
4	A	2381	2341	37.23	150.89	0.33	0.50
5	A	1506	1480	14.06	17.14	0.67	0.80
6	A	1491	1466	13.57	24.55	0.75	0.86
7	A	1354	1331	3.96	4.12	0.35	0.52
8	A	977	961	10.30	7.17	0.64	0.78
9	A	971	955	5.87	9.89	0.75	0.86
10	A	776	762	1.75	34.70	0.69	0.82
11	A	597	587	2.00	15.70	0.34	0.51
12	A	402	395	0.70	21.63	0.29	0.45
13	A	237	233	26.74	27.04	0.75	0.86
14	A	199	196	0.70	9.46	0.63	0.77
15	A	141	138	1.25	0.48	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	0.812	-0.002
S2	-0.593	-0.766	0.009
S3	1.472	0.238	-0.087
H4	1.637	0.352	1.283
H5	-1.435	1.397	-0.893
H6	-2.711	0.448	-0.042
H7	-1.499	1.379	0.917

	C1	S2	S3	H4	H5	H6	H7
C1		1.9134	3.2006	3.5825	1.0934	1.0980	1.0939
S2	1.9134		2.2981	2.8010	2.4901	2.4413	2.4992
S3	3.2006	2.2981		1.3847	3.2315	4.1882	3.3368
H4	3.5825	2.8010	1.3847		3.9068	4.5459	3.3197
H5	1.0934	2.4901	3.2315	3.9068		1.8040	1.8113
H6	1.0980	2.4413	4.1882	4.5459	1.8040		1.8043
H7	1.0939	2.4992	3.3368	3.3197	1.8113	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	98.508	S2	C1	H5	108.733
S2	C1	H6	105.076	S2	C1	H7	109.362
S2	S3	H4	95.835	H5	C1	H6	110.817
H5	C1	H7	111.803	H6	C1	H7	110.803

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

using model chemistry: B97D3/3-21G

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	-0.800
2	S	0.083
3	S	-0.128
4	H	0.101
5	H	0.257
6	H	0.245
7	H	0.243

	x	y	z	Total
	-1.281	1.518	1.224	2.334
CHELPG
AIM
ESP

	x	y	z
x	9.637	0.798	0.225
y	0.798	5.320	0.090
z	0.225	0.090	4.478

<r²>	114.274
(<r²>)^1/2	10.690

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

using model chemistry: B97D3/3-21G

States and conformations

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