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	hartrees
Energy at 0K	-836.932673
Energy at 298.15K
HF Energy	-836.932673
Nuclear repulsion energy	146.723166

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	3150	3055	6.55	64.33	0.75	0.86
2	A	3132	3038	5.77	100.56	0.74	0.85
3	A	3036	2945	18.38	169.12	0.02	0.04
4	A	2594	2516	12.00	183.92	0.27	0.43
5	A	1448	1405	8.97	12.63	0.74	0.85
6	A	1428	1385	8.18	15.91	0.75	0.86
7	A	1316	1277	5.98	2.36	0.38	0.55
8	A	959	930	7.11	4.13	0.50	0.66
9	A	954	926	3.74	4.16	0.70	0.83
10	A	862	836	3.74	26.54	0.63	0.77
11	A	679	659	2.13	12.73	0.28	0.44
12	A	487	472	0.93	12.91	0.27	0.42
13	A	312	302	15.55	13.84	0.75	0.86
14	A	236	229	0.29	6.05	0.61	0.76
15	A	167	162	0.50	0.02	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.698	-0.005
S2	-0.491	-0.712	0.014
S3	1.376	0.244	-0.089
H4	1.580	0.435	1.247
H5	-1.519	1.315	-0.903
H6	-2.668	0.243	-0.030
H7	-1.564	1.309	0.903

	C1	S2	S3	H4	H5	H6	H7
C1		1.8349	3.0759	3.4878	1.0988	1.1021	1.0994
S2	1.8349		2.1007	2.6692	2.4509	2.3782	2.4553
S3	3.0759	2.1007		1.3647	3.1927	4.0451	3.2809
H4	3.4878	2.6692	1.3647		3.8730	4.4402	3.2813
H5	1.0988	2.4509	3.1927	3.8730		1.7971	1.8064
H6	1.1021	2.3782	4.0451	4.4402	1.7971		1.7965
H7	1.0994	2.4553	3.2809	3.2813	1.8064	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.600	S2	C1	H5	110.809
S2	C1	H6	105.400	S2	C1	H7	111.107
S2	S3	H4	98.521	H5	C1	H6	109.481
H5	C1	H7	110.527	H6	C1	H7	109.377

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.113
2	S	-0.068
3	S	-0.097
4	H	0.090
5	H	0.068
6	H	0.061
7	H	0.060

	x	y	z	Total
	-0.964	1.185	0.871	1.758
CHELPG
AIM
ESP

	x	y	z
x	9.147	0.328	0.265
y	0.328	5.640	0.132
z	0.265	0.132	4.971

<r²>	104.635
(<r²>)^1/2	10.229

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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