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	hartrees
Energy at 0K	-837.015759
Energy at 298.15K
HF Energy	-837.015759
Nuclear repulsion energy	149.775256

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	3171	3040	4.48	56.89	0.75	0.86
2	A	3154	3024	4.58	80.78	0.75	0.85
3	A	3065	2937	15.80	200.50	0.03	0.05
4	A	2656	2545	3.98	165.48	0.22	0.36
5	A	1476	1414	8.70	4.15	0.72	0.84
6	A	1455	1394	9.15	5.39	0.75	0.86
7	A	1338	1283	1.95	0.57	0.30	0.46
8	A	973	933	4.99	1.40	0.08	0.15
9	A	968	928	2.96	0.57	0.14	0.24
10	A	883	847	4.91	10.12	0.41	0.59
11	A	716	686	1.76	12.51	0.23	0.37
12	A	526	504	0.61	11.85	0.12	0.22
13	A	336	322	12.20	0.89	0.75	0.86
14	A	237	227	0.19	5.11	0.51	0.67
15	A	165	158	0.36	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	0.679	-0.005
S2	-0.472	-0.700	0.015
S3	1.343	0.243	-0.088
H4	1.552	0.435	1.228
H5	-1.486	1.294	-0.885
H6	-2.629	0.231	-0.043
H7	-1.548	1.277	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8062	3.0134	3.4280	1.0847	1.0882	1.0850
S2	1.8062		2.0474	2.6182	2.4117	2.3500	2.4172
S3	3.0134	2.0474		1.3460	3.1215	3.9717	3.2236
H4	3.4280	2.6182	1.3460		3.7989	4.3740	3.2286
H5	1.0847	2.4117	3.1215	3.7989		1.7735	1.7828
H6	1.0882	2.3500	3.9717	4.3740	1.7735		1.7734
H7	1.0850	2.4172	3.2236	3.2286	1.7828	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.701	S2	C1	H5	110.577
S2	C1	H6	105.880	S2	C1	H7	110.976
S2	S3	H4	98.884	H5	C1	H6	109.409
H5	C1	H7	110.507	H6	C1	H7	109.374

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

using model chemistry: B1B95/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	-0.866
2	S	-0.026
3	S	-0.269
4	H	0.198
5	H	0.343
6	H	0.296
7	H	0.325

	x	y	z	Total
	-1.066	1.176	0.753	1.756
CHELPG
AIM
ESP

	x	y	z
x	10.742	0.175	0.164
y	0.175	7.893	0.054
z	0.164	0.054	6.919

<r²>	101.292
(<r²>)^1/2	10.064

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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