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	hartrees
Energy at 0K	-836.873856
Energy at 298.15K
HF Energy	-836.873856
Nuclear repulsion energy	144.967534

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	3069	3069	7.11	64.26	0.75	0.86
2	A	3049	3049	7.32	93.70	0.74	0.85
3	A	2960	2960	18.89	230.05	0.04	0.07
4	A	2490	2490	8.23	191.42	0.22	0.36
5	A	1400	1400	8.20	5.23	0.71	0.83
6	A	1381	1381	7.07	6.18	0.75	0.86
7	A	1261	1261	4.03	0.65	0.43	0.60
8	A	921	921	4.16	1.41	0.09	0.17
9	A	918	918	3.13	0.82	0.13	0.23
10	A	823	823	3.62	14.35	0.39	0.57
11	A	630	630	2.03	15.42	0.22	0.36
12	A	455	455	0.96	12.99	0.13	0.24
13	A	301	301	10.61	0.97	0.75	0.85
14	A	223	223	0.28	6.60	0.48	0.65
15	A	154	154	0.36	0.01	0.72	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.692	0.705	-0.004
S2	-0.497	-0.719	0.013
S3	1.395	0.248	-0.089
H4	1.609	0.424	1.258
H5	-1.540	1.326	-0.901
H6	-2.696	0.242	-0.038
H7	-1.595	1.311	0.912

	C1	S2	S3	H4	H5	H6	H7
C1		1.8598	3.1223	3.5449	1.1018	1.1057	1.1022
S2	1.8598		2.1278	2.6998	2.4717	2.4005	2.4767
S3	3.1223	2.1278		1.3754	3.2308	4.0913	3.3273
H4	3.5449	2.6998	1.3754		3.9233	4.4988	3.3416
H5	1.1018	2.4717	3.2308	3.9233		1.8040	1.8144
H6	1.1057	2.4005	4.0913	4.4988	1.8040		1.8045
H7	1.1022	2.4767	3.3273	3.3416	1.8144	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.862	S2	C1	H5	110.515
S2	C1	H6	105.235	S2	C1	H7	110.864
S2	S3	H4	98.545	H5	C1	H6	109.617
H5	C1	H7	110.822	H6	C1	H7	109.636

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

using model chemistry: BLYP/daug-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	1.159
2	S	0.025
3	S	-0.127
4	H	0.084
5	H	-0.396
6	H	-0.411
7	H	-0.334

	x	y	z	Total
	-1.058	1.139	0.718	1.712
CHELPG
AIM
ESP

	x	y	z
x	11.885	0.137	0.192
y	0.137	8.613	0.066
z	0.192	0.066	7.538

<r²>	107.398
(<r²>)^1/2	10.363

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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