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	hartrees
Energy at 0K	-836.622194
Energy at 298.15K
HF Energy	-836.622194
Nuclear repulsion energy	149.454442

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	3161	3040	3.74	56.53	0.75	0.86
2	A	3145	3024	3.98	79.97	0.75	0.85
3	A	3054	2936	14.61	201.47	0.03	0.05
4	A	2650	2548	3.59	166.35	0.22	0.35
5	A	1469	1412	9.28	4.06	0.72	0.84
6	A	1448	1392	9.69	5.27	0.75	0.86
7	A	1336	1284	1.53	0.56	0.32	0.48
8	A	974	936	5.56	1.56	0.08	0.15
9	A	969	931	2.76	0.43	0.15	0.26
10	A	884	850	4.55	10.38	0.41	0.58
11	A	717	689	1.93	11.84	0.23	0.37
12	A	526	506	0.60	11.44	0.12	0.21
13	A	330	317	12.90	0.86	0.75	0.86
14	A	241	232	0.20	5.17	0.51	0.67
15	A	166	160	0.39	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	0.678	-0.005
S2	-0.472	-0.699	0.015
S3	1.347	0.243	-0.088
H4	1.559	0.438	1.231
H5	-1.497	1.294	-0.890
H6	-2.636	0.224	-0.040
H7	-1.555	1.280	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8085	3.0231	3.4413	1.0882	1.0918	1.0886
S2	1.8085		2.0511	2.6263	2.4171	2.3535	2.4225
S3	3.0231	2.0511		1.3503	3.1355	3.9831	3.2347
H4	3.4413	2.6263	1.3503		3.8167	4.3886	3.2423
H5	1.0882	2.4171	3.1355	3.8167		1.7791	1.7887
H6	1.0918	2.3535	3.9831	4.3886	1.7791		1.7790
H7	1.0886	2.4225	3.2347	3.2423	1.7887	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.941	S2	C1	H5	110.637
S2	C1	H6	105.812	S2	C1	H7	111.026
S2	S3	H4	99.009	H5	C1	H6	109.384
H5	C1	H7	110.508	H6	C1	H7	109.351

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.620
2	S	-0.051
3	S	-0.206
4	H	0.138
5	H	0.265
6	H	0.229
7	H	0.245

	x	y	z	Total
	-1.079	1.199	0.774	1.789
CHELPG
AIM
ESP

	x	y	z
x	10.795	0.175	0.166
y	0.175	7.928	0.055
z	0.166	0.055	6.960

<r²>	101.768
(<r²>)^1/2	10.088

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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