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	hartrees
Energy at 0K	-836.579982
Energy at 298.15K
HF Energy	-836.579982
Nuclear repulsion energy	148.321324

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	3179	3057	3.99	56.97	0.75	0.86
2	A	3161	3040	4.32	82.55	0.74	0.85
3	A	3057	2940	15.10	199.89	0.03	0.05
4	A	2642	2541	3.61	166.50	0.21	0.35
5	A	1436	1381	9.20	4.31	0.72	0.84
6	A	1417	1363	9.64	5.37	0.75	0.86
7	A	1308	1257	1.95	0.55	0.53	0.69
8	A	958	922	6.09	2.00	0.08	0.14
9	A	953	916	2.28	0.32	0.31	0.48
10	A	871	838	3.40	10.72	0.42	0.59
11	A	714	687	2.05	12.38	0.23	0.38
12	A	520	500	0.67	12.81	0.14	0.25
13	A	322	310	13.78	0.98	0.75	0.86
14	A	240	231	0.25	5.11	0.51	0.68
15	A	167	161	0.46	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	0.690	-0.004
S2	-0.483	-0.707	0.014
S3	1.357	0.243	-0.088
H4	1.564	0.425	1.244
H5	-1.492	1.307	-0.896
H6	-2.648	0.243	-0.038
H7	-1.548	1.294	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8172	3.0363	3.4532	1.0956	1.0992	1.0960
S2	1.8172		2.0732	2.6424	2.4299	2.3652	2.4355
S3	3.0363	2.0732		1.3607	3.1472	4.0058	3.2449
H4	3.4532	2.6424	1.3607		3.8342	4.4068	3.2484
H5	1.0956	2.4299	3.1472	3.8342		1.7905	1.8024
H6	1.0992	2.3652	4.0058	4.4068	1.7905		1.7908
H7	1.0960	2.4355	3.2449	3.2484	1.8024	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.407	S2	C1	H5	110.619
S2	C1	H6	105.745	S2	C1	H7	111.016
S2	S3	H4	98.488	H5	C1	H6	109.338
H5	C1	H7	110.657	H6	C1	H7	109.331

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

using model chemistry: PBE1PBE/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	0.249
2	S	0.023
3	S	-0.187
4	H	0.192
5	H	-0.081
6	H	-0.103
7	H	-0.093

	x	y	z	Total
	-1.086	1.235	0.805	1.831
CHELPG
AIM
ESP

	x	y	z
x	10.770	0.163	0.163
y	0.163	7.860	0.061
z	0.163	0.061	6.882

<r²>	102.909
(<r²>)^1/2	10.144

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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