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	hartrees
Energy at 0K	-836.462166
Energy at 298.15K
HF Energy	-836.462166
Nuclear repulsion energy	147.085907

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	3095	3060	5.00	69.01	0.75	0.86
2	A	3081	3046	4.99	101.84	0.72	0.84
3	A	2985	2951	17.37	183.63	0.03	0.05
4	A	2541	2512	18.56	192.88	0.28	0.44
5	A	1431	1415	13.65	8.93	0.71	0.83
6	A	1410	1394	11.48	12.65	0.75	0.86
7	A	1311	1296	0.91	4.12	0.67	0.80
8	A	951	940	7.63	3.26	0.26	0.41
9	A	946	935	6.01	2.65	0.50	0.67
10	A	848	839	11.24	35.61	0.54	0.70
11	A	673	665	2.98	12.17	0.29	0.44
12	A	481	476	1.01	11.46	0.20	0.34
13	A	322	318	19.99	1.31	0.75	0.85
14	A	229	227	0.22	6.18	0.52	0.69
15	A	170	168	0.92	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.670	0.688	-0.005
S2	-0.483	-0.708	0.016
S3	1.372	0.245	-0.089
H4	1.597	0.453	1.242
H5	-1.520	1.320	-0.893
H6	-2.670	0.226	-0.055
H7	-1.598	1.293	0.911

	C1	S2	S3	H4	H5	H6	H7
C1		1.8328	3.0755	3.5049	1.0998	1.1029	1.1003
S2	1.8328		2.0882	2.6794	2.4522	2.3792	2.4592
S3	3.0755	2.0882		1.3663	3.1882	4.0424	3.3043
H4	3.5049	2.6794	1.3663		3.8759	4.4656	3.3194
H5	1.0998	2.4522	3.1882	3.8759		1.7951	1.8061
H6	1.1029	2.3792	4.0424	4.4656	1.7951		1.7951
H7	1.1003	2.4592	3.3043	3.3194	1.8061	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.128	S2	C1	H5	110.994
S2	C1	H6	105.565	S2	C1	H7	111.489
S2	S3	H4	99.599	H5	C1	H6	109.166
H5	C1	H7	110.351	H6	C1	H7	109.131

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.645
2	S	0.030
3	S	-0.107
4	H	0.094
5	H	0.216
6	H	0.204
7	H	0.208

	x	y	z	Total
	-1.083	1.344	0.991	1.990
CHELPG
AIM
ESP

	x	y	z
x	10.040	0.220	0.206
y	0.220	6.969	0.091
z	0.206	0.091	6.091

<r²>	104.885
(<r²>)^1/2	10.241

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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