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	hartrees
Energy at 0K	-836.534670
Energy at 298.15K
HF Energy	-836.534670
Nuclear repulsion energy	148.757626

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	3185	3042	3.96	66.04	0.75	0.86
2	A	3172	3030	3.91	94.42	0.72	0.84
3	A	3072	2934	16.54	160.27	0.02	0.04
4	A	2671	2552	10.67	170.62	0.30	0.46
5	A	1477	1411	13.18	8.91	0.71	0.83
6	A	1458	1393	12.17	13.19	0.75	0.86
7	A	1365	1304	0.64	3.01	0.68	0.81
8	A	990	946	9.16	3.60	0.28	0.44
9	A	985	941	4.57	2.26	0.66	0.79
10	A	893	854	10.78	27.91	0.57	0.73
11	A	720	688	2.08	12.85	0.32	0.48
12	A	519	496	0.84	14.99	0.21	0.35
13	A	325	310	22.00	1.44	0.75	0.85
14	A	241	231	0.18	5.08	0.55	0.71
15	A	176	168	0.92	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.683	-0.005
S2	-0.478	-0.704	0.016
S3	1.353	0.243	-0.088
H4	1.572	0.448	1.229
H5	-1.492	1.309	-0.887
H6	-2.644	0.237	-0.052
H7	-1.567	1.285	0.903

	C1	S2	S3	H4	H5	H6	H7
C1		1.8142	3.0331	3.4547	1.0918	1.0944	1.0923
S2	1.8142		2.0640	2.6460	2.4280	2.3630	2.4354
S3	3.0331	2.0640		1.3509	3.1420	3.9979	3.2552
H4	3.4547	2.6460	1.3509		3.8217	4.4115	3.2646
H5	1.0918	2.4280	3.1420	3.8217		1.7816	1.7911
H6	1.0944	2.3630	3.9979	4.4115	1.7816		1.7811
H7	1.0923	2.4354	3.2552	3.2646	1.7911	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.712	S2	C1	H5	110.882
S2	C1	H6	106.006	S2	C1	H7	111.415
S2	S3	H4	99.454	H5	C1	H6	109.157
H5	C1	H7	110.183	H6	C1	H7	109.078

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

using model chemistry: PBE1PBE/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	-0.633
2	S	0.023
3	S	-0.105
4	H	0.091
5	H	0.215
6	H	0.203
7	H	0.205

	x	y	z	Total
	-1.096	1.389	1.026	2.045
CHELPG
AIM
ESP

	x	y	z
x	9.405	0.247	0.200
y	0.247	6.607	0.088
z	0.200	0.088	5.820

<r²>	102.750
(<r²>)^1/2	10.137

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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