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	hartrees
Energy at 0K	-836.561394
Energy at 298.15K
HF Energy	-836.561394
Nuclear repulsion energy	148.679063

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	3194	3038	5.05	60.47	0.75	0.86
2	A	3178	3022	4.83	90.91	0.74	0.85
3	A	3083	2932	15.18	138.36	0.02	0.04
4	A	2662	2532	23.63	169.87	0.32	0.48
5	A	1504	1431	11.58	14.89	0.74	0.85
6	A	1486	1413	10.87	21.22	0.75	0.86
7	A	1386	1318	1.90	6.83	0.42	0.59
8	A	1002	953	11.50	6.20	0.57	0.72
9	A	997	949	6.57	6.25	0.72	0.84
10	A	908	864	10.81	33.66	0.64	0.78
11	A	721	685	1.83	10.64	0.33	0.50
12	A	519	494	0.72	15.37	0.27	0.43
13	A	331	315	22.11	9.02	0.75	0.86
14	A	241	229	0.25	5.12	0.59	0.74
15	A	175	166	0.75	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	0.684	-0.006
S2	-0.477	-0.704	0.016
S3	1.354	0.243	-0.088
H4	1.574	0.457	1.229
H5	-1.497	1.307	-0.889
H6	-2.646	0.235	-0.048
H7	-1.567	1.288	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8157	3.0350	3.4581	1.0920	1.0950	1.0925
S2	1.8157		2.0644	2.6514	2.4304	2.3642	2.4375
S3	3.0350	2.0644		1.3527	3.1471	4.0000	3.2563
H4	3.4581	2.6514	1.3527		3.8270	4.4149	3.2662
H5	1.0920	2.4304	3.1471	3.8270		1.7821	1.7912
H6	1.0950	2.3642	4.0000	4.4149	1.7821		1.7814
H7	1.0925	2.4375	3.2563	3.2662	1.7912	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.738	S2	C1	H5	110.948
S2	C1	H6	105.967	S2	C1	H7	111.450
S2	S3	H4	99.672	H5	C1	H6	109.150
H5	C1	H7	110.160	H6	C1	H7	109.044

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.667
2	S	0.035
3	S	-0.145
4	H	0.127
5	H	0.223
6	H	0.215
7	H	0.211

	x	y	z	Total
	-1.121	1.412	1.032	2.077
CHELPG
AIM
ESP

	x	y	z
x	8.686	0.485	0.210
y	0.485	5.503	0.121
z	0.210	0.121	4.892

<r²>	102.622
(<r²>)^1/2	10.130

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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