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	hartrees
Energy at 0K	-836.943033
Energy at 298.15K
HF Energy	-836.943033
Nuclear repulsion energy	146.697620

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	3151	3058	5.44	58.97	0.75	0.86
2	A	3132	3039	5.76	84.54	0.75	0.85
3	A	3039	2949	16.71	202.03	0.03	0.06
4	A	2597	2521	4.70	168.94	0.22	0.36
5	A	1439	1397	8.60	4.60	0.71	0.83
6	A	1421	1379	8.42	5.56	0.75	0.86
7	A	1308	1269	3.50	0.54	0.41	0.58
8	A	954	926	5.33	1.75	0.08	0.15
9	A	951	922	2.49	0.47	0.21	0.34
10	A	859	834	3.20	11.32	0.41	0.58
11	A	677	657	1.68	15.12	0.24	0.39
12	A	487	473	0.80	14.63	0.15	0.27
13	A	307	298	12.42	1.05	0.74	0.85
14	A	234	227	0.25	5.65	0.50	0.67
15	A	163	159	0.41	0.01	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	0.698	-0.004
S2	-0.491	-0.713	0.014
S3	1.377	0.246	-0.088
H4	1.585	0.423	1.247
H5	-1.517	1.314	-0.897
H6	-2.669	0.247	-0.034
H7	-1.566	1.303	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8369	3.0779	3.4945	1.0954	1.0992	1.0958
S2	1.8369		2.1016	2.6682	2.4477	2.3802	2.4522
S3	3.0779	2.1016		1.3630	3.1888	4.0455	3.2805
H4	3.4945	2.6682	1.3630		3.8746	4.4453	3.2892
H5	1.0954	2.4477	3.1888	3.8746		1.7918	1.8024
H6	1.0992	2.3802	4.0455	4.4453	1.7918		1.7920
H7	1.0958	2.4522	3.2805	3.2892	1.8024	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.586	S2	C1	H5	110.618
S2	C1	H6	105.560	S2	C1	H7	110.936
S2	S3	H4	98.479	H5	C1	H6	109.459
H5	C1	H7	110.683	H6	C1	H7	109.448

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

using model chemistry: B3LYPultrafine/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	0.655
2	S	0.042
3	S	-0.080
4	H	0.076
5	H	-0.220
6	H	-0.244
7	H	-0.230

	x	y	z	Total
	-1.076	1.199	0.770	1.786
CHELPG
AIM
ESP

	x	y	z
x	11.104	0.164	0.165
y	0.164	8.034	0.061
z	0.165	0.061	6.990

<r²>	105.090
(<r²>)^1/2	10.251

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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