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	hartrees
Energy at 0K	-834.669216
Energy at 298.15K
HF Energy	-834.669216
Nuclear repulsion energy	149.982154

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	3076	3052	1.16	63.84	0.75	0.86
2	A	3063	3039	2.11	92.92	0.73	0.85
3	A	2967	2944	9.77	240.61	0.03	0.06
4	A	2536	2516	4.49	204.03	0.21	0.35
5	A	1393	1382	11.35	4.58	0.73	0.84
6	A	1370	1359	12.14	5.85	0.75	0.86
7	A	1263	1253	0.83	1.09	0.75	0.86
8	A	929	922	4.70	1.48	0.09	0.17
9	A	924	916	4.22	0.98	0.10	0.18
10	A	842	835	4.91	15.36	0.40	0.57
11	A	708	703	3.95	8.32	0.21	0.34
12	A	517	513	0.63	8.67	0.11	0.20
13	A	327	325	12.50	0.98	0.75	0.86
14	A	232	231	0.25	5.67	0.51	0.67
15	A	160	158	0.47	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.626	0.678	-0.005
S2	-0.474	-0.698	0.016
S3	1.339	0.240	-0.089
H4	1.553	0.446	1.242
H5	-1.463	1.306	-0.889
H6	-2.631	0.232	-0.059
H7	-1.546	1.277	0.910

	C1	S2	S3	H4	H5	H6	H7
C1		1.7953	2.9986	3.4227	1.0967	1.1001	1.0970
S2	1.7953		2.0432	2.6300	2.4117	2.3503	2.4189
S3	2.9986	2.0432		1.3636	3.1030	3.9695	3.2243
H4	3.4227	2.6300	1.3636		3.7915	4.3859	3.2251
H5	1.0967	2.4117	3.1030	3.7915		1.7907	1.8014
H6	1.1001	2.3503	3.9695	4.3859	1.7907		1.7911
H7	1.0970	2.4189	3.2243	3.2251	1.8014	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.545	S2	C1	H5	110.672
S2	C1	H6	106.026	S2	C1	H7	111.201
S2	S3	H4	99.115	H5	C1	H6	109.204
H5	C1	H7	110.404	H6	C1	H7	109.214

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

using model chemistry: SVWN/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	-0.636
2	S	0.009
3	S	-0.213
4	H	0.139
5	H	0.263
6	H	0.195
7	H	0.243

	x	y	z	Total
	-1.070	1.177	0.760	1.763
CHELPG
AIM
ESP

	x	y	z
x	11.227	0.159	0.208
y	0.159	8.248	0.073
z	0.208	0.073	7.270

<r²>	101.073
(<r²>)^1/2	10.054

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

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

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