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	hartrees
Energy at 0K	-836.962588
Energy at 298.15K
HF Energy	-836.962588
Nuclear repulsion energy	148.629754

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	3190	3067	4.36	62.99	0.75	0.86
2	A	3175	3052	3.95	98.42	0.74	0.85
3	A	3068	2949	16.85	165.19	0.02	0.04
4	A	2643	2540	8.47	180.53	0.27	0.43
5	A	1449	1393	9.50	12.05	0.75	0.85
6	A	1429	1373	9.50	15.11	0.75	0.86
7	A	1316	1265	3.77	2.34	0.42	0.59
8	A	961	924	7.23	4.12	0.50	0.66
9	A	956	919	4.47	3.87	0.67	0.81
10	A	874	840	4.07	25.09	0.64	0.78
11	A	713	685	2.57	11.44	0.28	0.43
12	A	518	498	0.86	11.97	0.26	0.41
13	A	339	325	17.00	13.03	0.75	0.86
14	A	239	229	0.30	5.44	0.62	0.76
15	A	169	162	0.57	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	0.689	-0.005
S2	-0.481	-0.706	0.015
S3	1.354	0.243	-0.088
H4	1.557	0.435	1.241
H5	-1.488	1.308	-0.896
H6	-2.643	0.240	-0.040
H7	-1.547	1.295	0.903

	C1	S2	S3	H4	H5	H6	H7
C1		1.8134	3.0285	3.4407	1.0955	1.0985	1.0961
S2	1.8134		2.0681	2.6378	2.4285	2.3600	2.4347
S3	3.0285	2.0681		1.3582	3.1410	3.9967	3.2411
H4	3.4407	2.6378	1.3582		3.8212	4.3946	3.2382
H5	1.0955	2.4285	3.1410	3.8212		1.7901	1.8005
H6	1.0985	2.3600	3.9967	4.3946	1.7901		1.7895
H7	1.0961	2.4347	3.2411	3.2382	1.8005	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.363	S2	C1	H5	110.769
S2	C1	H6	105.643	S2	C1	H7	111.200
S2	S3	H4	98.563	H5	C1	H6	109.357
H5	C1	H7	110.479	H6	C1	H7	109.259

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

using model chemistry: B1B95/cc-pVDZ

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	-0.150
2	S	-0.074
3	S	-0.110
4	H	0.105
5	H	0.081
6	H	0.075
7	H	0.073

	x	y	z	Total
	-0.987	1.227	0.904	1.816
CHELPG
AIM
ESP

	x	y	z
x	8.900	0.314	0.255
y	0.314	5.571	0.131
z	0.255	0.131	4.918

<r²>	102.222
(<r²>)^1/2	10.110

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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