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	hartrees
Energy at 0K	-836.626031
Energy at 298.15K
HF Energy	-836.626031
Nuclear repulsion energy	148.475012

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	3166	3041	5.95	61.49	0.75	0.86
2	A	3152	3027	5.45	96.21	0.73	0.85
3	A	3059	2938	17.12	165.59	0.02	0.04
4	A	2654	2549	6.60	162.15	0.28	0.44
5	A	1469	1411	12.95	10.13	0.75	0.86
6	A	1453	1396	10.73	11.90	0.75	0.86
7	A	1360	1306	1.91	2.23	0.62	0.77
8	A	989	950	10.59	3.09	0.56	0.72
9	A	985	946	9.25	2.95	0.64	0.78
10	A	877	842	8.30	21.27	0.57	0.73
11	A	714	686	2.16	10.92	0.34	0.51
12	A	500	480	0.94	16.12	0.30	0.46
13	A	321	308	21.34	9.05	0.75	0.86
14	A	240	231	0.36	3.94	0.62	0.77
15	A	184	177	0.85	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	0.692	-0.005
S2	-0.487	-0.707	0.015
S3	1.357	0.241	-0.088
H4	1.566	0.440	1.233
H5	-1.481	1.313	-0.887
H6	-2.638	0.253	-0.048
H7	-1.550	1.293	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8122	3.0308	3.4444	1.0898	1.0930	1.0903
S2	1.8122		2.0757	2.6476	2.4247	2.3570	2.4316
S3	3.0308	2.0757		1.3519	3.1372	3.9960	3.2458
H4	3.4444	2.6476	1.3519		3.8128	4.3991	3.2473
H5	1.0898	2.4247	3.1372	3.8128		1.7794	1.7890
H6	1.0930	2.3570	3.9960	4.3991	1.7794		1.7796
H7	1.0903	2.4316	3.2458	3.2473	1.7890	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.224	S2	C1	H5	110.874
S2	C1	H6	105.774	S2	C1	H7	111.368
S2	S3	H4	98.953	H5	C1	H6	109.212
H5	C1	H7	110.292	H6	C1	H7	109.193

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

using model chemistry: HSEh1PBE/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	-0.506
2	S	0.007
3	S	-0.107
4	H	0.100
5	H	0.177
6	H	0.165
7	H	0.165

	x	y	z	Total
	-1.091	1.404	1.022	2.051
CHELPG
AIM
ESP

	x	y	z
x	9.224	0.411	0.099
y	0.411	6.174	0.073
z	0.099	0.073	5.161

<r²>	103.045
(<r²>)^1/2	10.151

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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