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	hartrees
Energy at 0K	-836.706811
Energy at 298.15K
HF Energy	-836.706811
Nuclear repulsion energy	141.149225

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	3220	3083	5.64	55.11	0.75	0.86
2	A	3199	3063	4.00	91.84	0.74	0.85
3	A	3088	2957	11.62	148.46	0.03	0.06
4	A	2486	2381	42.28	187.79	0.34	0.50
5	A	1516	1452	16.24	16.72	0.69	0.82
6	A	1498	1434	16.12	24.61	0.75	0.86
7	A	1394	1335	1.39	4.18	0.39	0.56
8	A	1006	963	11.18	8.38	0.65	0.79
9	A	1005	962	8.20	8.79	0.73	0.84
10	A	808	774	3.80	32.88	0.69	0.82
11	A	663	635	1.32	16.71	0.36	0.53
12	A	440	421	0.83	28.77	0.28	0.44
13	A	253	242	31.05	20.93	0.75	0.86
14	A	211	202	0.73	7.20	0.61	0.76
15	A	148	142	1.24	0.21	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.691	0.760	-0.001
S2	-0.557	-0.741	0.010
S3	1.448	0.241	-0.088
H4	1.662	0.367	1.271
H5	-1.490	1.371	-0.880
H6	-2.705	0.354	-0.052
H7	-1.568	1.340	0.914

	C1	S2	S3	H4	H5	H6	H7
C1		1.8810	3.1833	3.6081	1.0897	1.0934	1.0901
S2	1.8810		2.2353	2.7828	2.4742	2.4116	2.4830
S3	3.1833	2.2353		1.3821	3.2458	4.1552	3.3623
H4	3.6081	2.7828	1.3821		3.9462	4.5635	3.3917
H5	1.0897	2.4742	3.2458	3.9462		1.7882	1.7964
H6	1.0934	2.4116	4.1552	4.5635	1.7882		1.7887
H7	1.0901	2.4830	3.3623	3.3917	1.7964	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.958	S2	C1	H5	109.908
S2	C1	H6	105.252	S2	C1	H7	110.537
S2	S3	H4	97.786	H5	C1	H6	109.987
H5	C1	H7	110.998	H6	C1	H7	110.008

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

using model chemistry: B3PW91/6-31G

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	-0.699
2	S	0.073
3	S	-0.106
4	H	0.083
5	H	0.224
6	H	0.215
7	H	0.210

	x	y	z	Total
	-1.345	1.563	1.292	2.434
CHELPG
AIM
ESP

	x	y	z
x	9.653	0.784	0.245
y	0.784	5.500	0.088
z	0.245	0.088	4.753

<r²>	111.843
(<r²>)^1/2	10.576

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

using model chemistry: B3PW91/6-31G

States and conformations

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