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	hartrees
Energy at 0K	-60.694174
Energy at 298.15K
HF Energy	-60.694174
Nuclear repulsion energy	45.072349

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	3210	3086	16.44	47.00	0.75	0.86
2	A	3186	3063	9.46	85.08	0.75	0.86
3	A	3072	2953	17.98	170.90	0.03	0.05
4	A	2462	2367	30.82	181.93	0.31	0.47
5	A	1498	1440	14.23	14.70	0.65	0.78
6	A	1479	1422	16.67	18.22	0.75	0.86
7	A	1383	1329	0.80	1.13	0.44	0.61
8	A	999	960	10.37	11.50	0.73	0.84
9	A	996	958	13.39	9.67	0.68	0.81
10	A	787	756	1.91	36.04	0.73	0.84
11	A	641	616	1.42	25.86	0.33	0.49
12	A	408	392	0.77	28.94	0.28	0.44
13	A	239	229	26.46	47.19	0.75	0.86
14	A	208	199	1.04	8.57	0.67	0.80
15	A	152	146	1.15	0.56	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.703	0.781	-0.001
S2	-0.585	-0.750	0.009
S3	1.480	0.239	-0.088
H4	1.676	0.351	1.279
H5	-1.494	1.386	-0.884
H6	-2.726	0.393	-0.045
H7	-1.561	1.363	0.912

	C1	S2	S3	H4	H5	H6	H7
C1		1.8960	3.2296	3.6383	1.0910	1.0953	1.0916
S2	1.8960		2.2910	2.8171	2.4875	2.4278	2.4962
S3	3.2296	2.2910		1.3856	3.2851	4.2087	3.3924
H4	3.6383	2.8171	1.3856		3.9745	4.5969	3.4107
H5	1.0910	2.4875	3.2851	3.9745		1.7913	1.7979
H6	1.0953	2.4278	4.2087	4.5969	1.7913		1.7929
H7	1.0916	2.4962	3.3924	3.4107	1.7979	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.525	S2	C1	H5	109.820
S2	C1	H6	105.355	S2	C1	H7	110.428
S2	S3	H4	96.941	H5	C1	H6	110.032
H5	C1	H7	110.924	H6	C1	H7	110.140

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

using model chemistry: B3LYP/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	-0.770
2	S	0.030
3	S	-0.135
4	H	0.105
5	H	0.266
6	H	0.251
7	H	0.253

	x	y	z	Total
	-1.377	1.552	1.253	2.424
CHELPG
AIM
ESP

	x	y	z
x	9.909	0.836	0.275
y	0.836	5.058	0.091
z	0.275	0.091	4.130

<r²>	82.323
(<r²>)^1/2	9.073

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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