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	hartrees
Energy at 0K	-59.925598
Energy at 298.15K
HF Energy	-59.925598
Nuclear repulsion energy	45.760137

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	3387	3048	19.72	53.45	0.75	0.86
2	A	3368	3031	9.21	89.13	0.75	0.86
3	A	3250	2924	35.39	169.35	0.02	0.04
4	A	2692	2423	16.24	231.05	0.31	0.47
5	A	1627	1464	11.51	14.62	0.64	0.78
6	A	1613	1452	13.58	19.98	0.75	0.86
7	A	1514	1363	9.74	0.36	0.66	0.79
8	A	1101	991	12.17	9.20	0.63	0.77
9	A	1100	990	5.47	11.84	0.75	0.85
10	A	889	800	5.58	30.48	0.74	0.85
11	A	700	630	4.78	48.21	0.36	0.53
12	A	451	406	1.50	74.32	0.27	0.42
13	A	242	218	33.72	48.70	0.74	0.85
14	A	231	208	2.70	8.08	0.70	0.82
15	A	166	150	1.24	0.64	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.692	0.757	0.003
S2	-0.561	-0.737	0.007
S3	1.449	0.242	-0.086
H4	1.688	0.321	1.245
H5	-1.505	1.353	-0.874
H6	-2.696	0.359	-0.024
H7	-1.546	1.339	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8742	3.1846	3.6280	1.0765	1.0796	1.0769
S2	1.8742		2.2374	2.7765	2.4567	2.4001	2.4637
S3	3.1846	2.2374		1.3553	3.2525	4.1468	3.3377
H4	3.6280	2.7765	1.3553		3.9686	4.5642	3.4083
H5	1.0765	2.4567	3.2525	3.9686		1.7686	1.7716
H6	1.0796	2.4001	4.1468	4.5642	1.7686		1.7692
H7	1.0769	2.4637	3.3377	3.4083	1.7716	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.160	S2	C1	H5	109.760
S2	C1	H6	105.511	S2	C1	H7	110.256
S2	S3	H4	98.216	H5	C1	H6	110.225
H5	C1	H7	110.714	H6	C1	H7	110.251

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

using model chemistry: HF/LANL2DZ

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	-0.694
2	S	0.027
3	S	-0.132
4	H	0.091
5	H	0.244
6	H	0.234
7	H	0.230

	x	y	z	Total
	-1.613	1.756	1.401	2.766
CHELPG
AIM
ESP

	x	y	z
x	10.172	1.028	0.369
y	1.028	4.955	0.061
z	0.369	0.061	3.960

<r²>	81.031
(<r²>)^1/2	9.002

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

using model chemistry: HF/LANL2DZ

States and conformations

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