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	hartrees
Energy at 0K	-836.568569
Energy at 298.15K
HF Energy	-836.568569
Nuclear repulsion energy	148.680374

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	3192	3046	4.79	59.38	0.75	0.86
2	A	3176	3031	4.43	89.92	0.74	0.85
3	A	3075	2935	14.28	142.65	0.02	0.04
4	A	2664	2542	15.18	165.54	0.31	0.47
5	A	1487	1419	11.24	14.46	0.74	0.85
6	A	1467	1400	10.36	20.73	0.75	0.86
7	A	1368	1305	1.89	6.61	0.40	0.57
8	A	993	948	11.11	5.97	0.55	0.71
9	A	988	943	5.88	5.93	0.73	0.84
10	A	896	856	10.47	32.80	0.64	0.78
11	A	719	686	1.94	10.60	0.33	0.50
12	A	518	495	0.75	15.46	0.27	0.43
13	A	328	313	21.68	8.91	0.75	0.86
14	A	241	230	0.26	5.18	0.59	0.74
15	A	175	167	0.74	0.03	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.649	0.683	-0.006
S2	-0.478	-0.704	0.016
S3	1.355	0.243	-0.088
H4	1.572	0.453	1.229
H5	-1.500	1.305	-0.890
H6	-2.645	0.233	-0.046
H7	-1.567	1.288	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8150	3.0367	3.4569	1.0911	1.0940	1.0916
S2	1.8150		2.0652	2.6479	2.4288	2.3611	2.4356
S3	3.0367	2.0652		1.3514	3.1498	3.9997	3.2564
H4	3.4569	2.6479	1.3514		3.8280	4.4109	3.2648
H5	1.0911	2.4288	3.1498	3.8280		1.7810	1.7909
H6	1.0940	2.3611	3.9997	4.4109	1.7810		1.7803
H7	1.0916	2.4356	3.2564	3.2648	1.7909	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.809	S2	C1	H5	110.921
S2	C1	H6	105.837	S2	C1	H7	111.410
S2	S3	H4	99.491	H5	C1	H6	109.184
H5	C1	H7	110.270	H6	C1	H7	109.090

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

using model chemistry: HSEh1PBE/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	-0.545
2	S	0.029
3	S	-0.110
4	H	0.095
5	H	0.183
6	H	0.176
7	H	0.172

	x	y	z	Total
	-1.115	1.411	1.020	2.067
CHELPG
AIM
ESP

	x	y	z
x	8.745	0.469	0.211
y	0.469	5.550	0.118
z	0.211	0.118	4.937

<r²>	102.621
(<r²>)^1/2	10.130

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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