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	hartrees
Energy at 0K	-836.901613
Energy at 298.15K
HF Energy	-836.901613
Nuclear repulsion energy	148.264941

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	3164	3026	6.86	60.83	0.75	0.86
2	A	3153	3016	5.86	92.06	0.73	0.84
3	A	3058	2925	18.75	151.55	0.02	0.03
4	A	2679	2563	6.07	153.11	0.29	0.45
5	A	1479	1415	12.24	10.13	0.75	0.85
6	A	1465	1401	10.49	12.06	0.75	0.86
7	A	1373	1314	2.37	1.43	0.72	0.83
8	A	996	953	10.94	3.12	0.56	0.72
9	A	992	949	8.09	2.85	0.67	0.80
10	A	887	848	7.85	17.69	0.61	0.75
11	A	712	681	1.80	12.74	0.36	0.52
12	A	508	486	0.85	18.96	0.29	0.45
13	A	319	305	21.63	9.36	0.75	0.86
14	A	246	235	0.29	3.87	0.63	0.78
15	A	182	174	0.80	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	0.697	-0.006
S2	-0.489	-0.710	0.015
S3	1.359	0.241	-0.087
H4	1.556	0.447	1.230
H5	-1.480	1.311	-0.891
H6	-2.640	0.265	-0.041
H7	-1.538	1.301	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8164	3.0325	3.4334	1.0894	1.0921	1.0899
S2	1.8164		2.0808	2.6447	2.4272	2.3626	2.4331
S3	3.0325	2.0808		1.3475	3.1392	3.9997	3.2379
H4	3.4334	2.6447	1.3475		3.8032	4.3879	3.2270
H5	1.0894	2.4272	3.1392	3.8032		1.7790	1.7878
H6	1.0921	2.3626	3.9997	4.3879	1.7790		1.7791
H7	1.0899	2.4331	3.2379	3.2270	1.7878	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.964	S2	C1	H5	110.796
S2	C1	H6	105.945	S2	C1	H7	111.222
S2	S3	H4	98.704	H5	C1	H6	109.277
H5	C1	H7	110.243	H6	C1	H7	109.245

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

using model chemistry: wB97X-D/6-311G**

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	-0.487
2	S	0.009
3	S	-0.101
4	H	0.090
5	H	0.170
6	H	0.160
7	H	0.158

	x	y	z	Total
	-1.096	1.411	1.021	2.058
CHELPG
AIM
ESP

	x	y	z
x	9.100	0.424	0.090
y	0.424	6.128	0.078
z	0.090	0.078	5.130

<r²>	103.156
(<r²>)^1/2	10.157

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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