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	hartrees
Energy at 0K	-836.958896
Energy at 298.15K
HF Energy	-836.958896
Nuclear repulsion energy	146.891752

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	3141	3037	7.69	61.84	0.75	0.86
2	A	3125	3021	7.05	97.29	0.74	0.85
3	A	3041	2940	18.45	166.46	0.03	0.05
4	A	2616	2529	9.11	162.11	0.29	0.45
5	A	1476	1427	12.05	10.40	0.75	0.85
6	A	1459	1411	9.43	12.03	0.75	0.86
7	A	1361	1316	3.98	1.68	0.65	0.79
8	A	985	953	9.47	3.10	0.59	0.74
9	A	982	949	8.83	3.05	0.63	0.78
10	A	865	837	7.44	20.35	0.57	0.73
11	A	680	657	1.82	13.04	0.34	0.51
12	A	470	454	1.10	18.86	0.30	0.47
13	A	311	301	19.39	9.60	0.75	0.86
14	A	235	228	0.35	4.44	0.61	0.76
15	A	178	172	0.73	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.659	0.701	-0.005
S2	-0.496	-0.713	0.015
S3	1.377	0.242	-0.088
H4	1.583	0.436	1.236
H5	-1.501	1.319	-0.888
H6	-2.657	0.260	-0.045
H7	-1.565	1.301	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8307	3.0711	3.4811	1.0890	1.0924	1.0896
S2	1.8307		2.1046	2.6707	2.4395	2.3709	2.4458
S3	3.0711	2.1046		1.3535	3.1749	4.0343	3.2788
H4	3.4811	2.6707	1.3535		3.8471	4.4329	3.2818
H5	1.0890	2.4395	3.1749	3.8471		1.7801	1.7890
H6	1.0924	2.3709	4.0343	4.4329	1.7801		1.7803
H7	1.0896	2.4458	3.2788	3.2818	1.7890	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.369	S2	C1	H5	110.764
S2	C1	H6	105.606	S2	C1	H7	111.207
S2	S3	H4	98.794	H5	C1	H6	109.375
H5	C1	H7	110.405	H6	C1	H7	109.356

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

using model chemistry: B3LYP/6-311G**

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	-0.453
2	S	0.007
3	S	-0.094
4	H	0.084
5	H	0.160
6	H	0.148
7	H	0.149

	x	y	z	Total
	-1.089	1.372	0.980	2.007
CHELPG
AIM
ESP

	x	y	z
x	9.530	0.446	0.086
y	0.446	6.313	0.066
z	0.086	0.066	5.228

<r²>	105.138
(<r²>)^1/2	10.254

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

using model chemistry: B3LYP/6-311G**

States and conformations

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