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	hartrees
Energy at 0K	-836.859640
Energy at 298.15K
HF Energy	-836.859640
Nuclear repulsion energy	149.270549

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	3178	3178	4.34	52.94	0.75	0.86
2	A	3162	3162	4.03	80.77	0.74	0.85
3	A	3063	3063	14.60	125.67	0.02	0.05
4	A	2674	2674	4.63	131.62	0.30	0.46
5	A	1483	1483	8.42	10.58	0.74	0.85
6	A	1464	1464	8.09	15.07	0.75	0.86
7	A	1355	1355	3.34	2.23	0.52	0.68
8	A	982	982	8.19	3.63	0.43	0.60
9	A	977	977	3.36	3.19	0.71	0.83
10	A	898	898	6.12	16.85	0.61	0.76
11	A	718	718	1.64	11.11	0.28	0.44
12	A	531	531	0.57	13.43	0.19	0.33
13	A	330	330	16.41	3.43	0.75	0.86
14	A	247	247	0.22	4.62	0.56	0.72
15	A	168	168	0.45	0.02	0.70	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	0.680	-0.006
S2	-0.472	-0.702	0.016
S3	1.347	0.243	-0.088
H4	1.553	0.453	1.226
H5	-1.499	1.295	-0.895
H6	-2.640	0.228	-0.036
H7	-1.551	1.287	0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8135	3.0253	3.4343	1.0904	1.0935	1.0908
S2	1.8135		2.0532	2.6264	2.4232	2.3599	2.4282
S3	3.0253	2.0532		1.3458	3.1399	3.9879	3.2336
H4	3.4343	2.6264	1.3458		3.8105	4.3843	3.2306
H5	1.0904	2.4232	3.1399	3.8105		1.7826	1.7915
H6	1.0935	2.3599	3.9879	4.3843	1.7826		1.7820
H7	1.0908	2.4282	3.2336	3.2306	1.7915	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.788	S2	C1	H5	110.641
S2	C1	H6	105.876	S2	C1	H7	111.001
S2	S3	H4	99.074	H5	C1	H6	109.426
H5	C1	H7	110.440	H6	C1	H7	109.342

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.435
2	S	-0.056
3	S	-0.211
4	H	0.183
5	H	0.177
6	H	0.173
7	H	0.167

	x	y	z	Total
	-1.115	1.306	0.878	1.929
CHELPG
AIM
ESP

	x	y	z
x	9.194	0.365	0.156
y	0.365	6.202	0.080
z	0.156	0.080	5.513

<r²>	101.634
(<r²>)^1/2	10.081

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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