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	hartrees
Energy at 0K	-836.679616
Energy at 298.15K
HF Energy	-836.477143
Nuclear repulsion energy	148.811444

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	3166	3025	5.98	54.34	0.75	0.86
2	A	3149	3009	5.56	83.75	0.75	0.86
3	A	3066	2929	17.45	172.73	0.02	0.05
4	A	2659	2540	5.27	158.93	0.25	0.40
5	A	1495	1428	7.99	7.25	0.74	0.85
6	A	1475	1409	8.24	8.52	0.75	0.86
7	A	1357	1296	3.52	0.45	0.68	0.81
8	A	983	939	5.10	2.20	0.37	0.54
9	A	980	936	3.57	1.85	0.53	0.69
10	A	888	849	4.21	13.85	0.58	0.74
11	A	702	671	1.52	13.22	0.26	0.42
12	A	513	490	0.67	12.11	0.20	0.34
13	A	325	310	13.50	6.17	0.75	0.86
14	A	240	230	0.16	5.02	0.58	0.74
15	A	171	163	0.39	0.02	0.62	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.687	-0.005
S2	-0.478	-0.706	0.015
S3	1.353	0.244	-0.087
H4	1.556	0.440	1.228
H5	-1.497	1.296	-0.890
H6	-2.639	0.244	-0.032
H7	-1.544	1.290	0.891

	C1	S2	S3	H4	H5	H6	H7
C1		1.8186	3.0329	3.4399	1.0845	1.0881	1.0850
S2	1.8186		2.0652	2.6308	2.4219	2.3614	2.4268
S3	3.0329	2.0652		1.3452	3.1422	3.9927	3.2315
H4	3.4399	2.6308	1.3452		3.8128	4.3844	3.2313
H5	1.0845	2.4219	3.1422	3.8128		1.7747	1.7820
H6	1.0881	2.3614	3.9927	4.3844	1.7747		1.7741
H7	1.0850	2.4268	3.2315	3.2313	1.7820	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.504	S2	C1	H5	110.513
S2	C1	H6	105.914	S2	C1	H7	110.856
S2	S3	H4	98.763	H5	C1	H6	109.542
H5	C1	H7	110.450	H6	C1	H7	109.457

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.293
2	S	-0.049
3	S	-0.130
4	H	0.108
5	H	0.129
6	H	0.115
7	H	0.119

	x	y	z	Total
	-1.010	1.196	0.798	1.757
CHELPG
AIM
ESP

	x	y	z
x	9.865	0.261	0.159
y	0.261	6.649	0.084
z	0.159	0.084	5.747

<r²>	102.496
(<r²>)^1/2	10.124

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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