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	hartrees
Energy at 0K	-836.584690
Energy at 298.15K
HF Energy	-836.445053
Nuclear repulsion energy	147.840573

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	3169	3169	7.57	60.19	0.75	0.86
2	A	3155	3155	6.85	93.35	0.74	0.85
3	A	3066	3066	19.39	156.05	0.02	0.04
4	A	2683	2683	7.70	154.13	0.29	0.45
5	A	1488	1488	11.31	10.29	0.75	0.86
6	A	1470	1470	8.75	12.00	0.75	0.86
7	A	1384	1384	4.14	1.58	0.69	0.81
8	A	1001	1001	6.97	2.79	0.68	0.81
9	A	996	996	10.54	3.09	0.55	0.71
10	A	883	883	8.36	17.81	0.59	0.74
11	A	708	708	1.59	13.07	0.35	0.52
12	A	488	488	0.94	19.80	0.30	0.46
13	A	313	313	19.63	9.17	0.75	0.86
14	A	241	241	0.26	3.92	0.63	0.77
15	A	187	187	0.72	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	0.702	-0.005
S2	-0.494	-0.713	0.015
S3	1.364	0.241	-0.087
H4	1.566	0.437	1.229
H5	-1.477	1.318	-0.888
H6	-2.643	0.275	-0.042
H7	-1.537	1.304	0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8202	3.0389	3.4440	1.0884	1.0916	1.0889
S2	1.8202		2.0907	2.6530	2.4298	2.3663	2.4360
S3	3.0389	2.0907		1.3461	3.1413	4.0072	3.2418
H4	3.4440	2.6530	1.3461		3.8094	4.3991	3.2381
H5	1.0884	2.4298	3.1413	3.8094		1.7784	1.7850
H6	1.0916	2.3663	4.0072	4.3991	1.7784		1.7782
H7	1.0889	2.4360	3.2418	3.2381	1.7850	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.754	S2	C1	H5	110.783
S2	C1	H6	105.989	S2	C1	H7	111.220
S2	S3	H4	98.739	H5	C1	H6	109.333
H5	C1	H7	110.136	H6	C1	H7	109.274

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

using model chemistry: B2PLYP/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	-0.444
2	S	0.012
3	S	-0.085
4	H	0.076
5	H	0.155
6	H	0.143
7	H	0.143

	x	y	z	Total
	-1.040	1.360	0.980	1.973
CHELPG
AIM
ESP

	x	y	z
x	9.261	0.439	0.079
y	0.439	6.220	0.064
z	0.079	0.064	5.146

<r²>	103.918
(<r²>)^1/2	10.194

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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