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	hartrees
Energy at 0K	-836.986882
Energy at 298.15K
HF Energy	-836.986882
Nuclear repulsion energy	147.970529

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	3138	3033	6.92	57.30	0.75	0.86
2	A	3120	3016	6.46	88.09	0.75	0.86
3	A	3039	2937	17.67	181.15	0.03	0.05
4	A	2609	2522	7.58	167.43	0.25	0.41
5	A	1480	1430	8.33	7.56	0.74	0.85
6	A	1459	1410	8.16	8.87	0.75	0.86
7	A	1344	1300	3.46	0.64	0.59	0.74
8	A	974	941	5.80	2.37	0.35	0.52
9	A	970	937	3.28	1.91	0.60	0.75
10	A	877	848	4.02	15.56	0.57	0.72
11	A	679	657	1.74	13.26	0.26	0.41
12	A	494	478	0.77	11.89	0.21	0.35
13	A	323	312	12.97	6.49	0.75	0.86
14	A	237	230	0.19	5.42	0.57	0.73
15	A	164	158	0.42	0.02	0.64	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.685	-0.005
S2	-0.479	-0.705	0.015
S3	1.364	0.245	-0.088
H4	1.575	0.440	1.232
H5	-1.522	1.298	-0.891
H6	-2.654	0.228	-0.035
H7	-1.572	1.288	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8272	3.0619	3.4769	1.0868	1.0904	1.0873
S2	1.8272		2.0763	2.6487	2.4331	2.3676	2.4380
S3	3.0619	2.0763		1.3514	3.1751	4.0190	3.2677
H4	3.4769	2.6487	1.3514		3.8516	4.4207	3.2773
H5	1.0868	2.4331	3.1751	3.8516		1.7777	1.7862
H6	1.0904	2.3676	4.0190	4.4207	1.7777		1.7776
H7	1.0873	2.4380	3.2677	3.2773	1.7862	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.142	S2	C1	H5	110.645
S2	C1	H6	105.691	S2	C1	H7	110.987
S2	S3	H4	99.006	H5	C1	H6	109.476
H5	C1	H7	110.495	H6	C1	H7	109.424

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

using model chemistry: B3LYPultrafine/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	-0.269
2	S	-0.047
3	S	-0.124
4	H	0.101
5	H	0.121
6	H	0.106
7	H	0.111

	x	y	z	Total
	-1.033	1.185	0.785	1.758
CHELPG
AIM
ESP

	x	y	z
x	10.101	0.260	0.171
y	0.260	6.729	0.088
z	0.171	0.088	5.831

<r²>	103.609
(<r²>)^1/2	10.179

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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