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	hartrees
Energy at 0K	-836.838440
Energy at 298.15K
HF Energy	-836.838440
Nuclear repulsion energy	148.298101

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	3188	3188	3.16	55.21	0.75	0.86
2	A	3170	3170	3.46	81.63	0.74	0.85
3	A	3072	3072	13.40	194.32	0.03	0.05
4	A	2648	2648	1.79	166.20	0.22	0.36
5	A	1443	1443	8.58	4.15	0.71	0.83
6	A	1425	1425	9.94	5.19	0.75	0.86
7	A	1311	1311	2.37	0.51	0.24	0.39
8	A	962	962	6.40	2.15	0.07	0.13
9	A	955	955	1.83	0.24	0.42	0.59
10	A	876	876	3.23	8.69	0.43	0.60
11	A	719	719	1.68	15.35	0.25	0.40
12	A	518	518	0.63	16.65	0.16	0.27
13	A	244	244	1.03	4.19	0.50	0.67
14	A	187	187	6.40	1.22	0.70	0.82
15	A	160	160	6.47	0.95	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.633	0.702	-0.006
S2	-0.487	-0.714	0.015
S3	1.355	0.242	-0.088
H4	1.540	0.441	1.240
H5	-1.467	1.309	-0.901
H6	-2.642	0.274	-0.033
H7	-1.514	1.305	0.899

	C1	S2	S3	H4	H5	H6	H7
C1		1.8211	3.0237	3.4185	1.0936	1.0970	1.0940
S2	1.8211		2.0778	2.6351	2.4267	2.3710	2.4316
S3	3.0237	2.0778		1.3556	3.1245	3.9976	3.2147
H4	3.4185	2.6351	1.3556		3.7921	4.3748	3.1924
H5	1.0936	2.4267	3.1245	3.7921		1.7904	1.7999
H6	1.0970	2.3710	3.9976	4.3748	1.7904		1.7900
H7	1.0940	2.4316	3.2147	3.1924	1.7999	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.504	S2	C1	H5	110.220
S2	C1	H6	106.013	S2	C1	H7	110.563
S2	S3	H4	98.050	H5	C1	H6	109.631
H5	C1	H7	110.732	H6	C1	H7	109.570

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

using model chemistry: M06-2X/aug-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	0.577
2	S	0.070
3	S	-0.068
4	H	0.070
5	H	-0.204
6	H	-0.225
7	H	-0.220

	x	y	z	Total
	-1.065	1.236	0.791	1.813
CHELPG
AIM
ESP

	x	y	z
x	10.740	0.163	0.168
y	0.163	7.860	0.059
z	0.168	0.059	6.853

<r²>	102.741
(<r²>)^1/2	10.136

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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