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	hartrees
Energy at 0K	-28.347529
Energy at 298.15K
HF Energy	-28.347529
Nuclear repulsion energy	37.791267

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	3160	3052	19.43	57.05	0.75	0.86
2	A	3141	3033	15.51	96.71	0.74	0.85
3	A	3053	2948	29.17	162.23	0.02	0.04
4	A	2602	2513	28.93	178.09	0.32	0.48
5	A	1476	1425	10.20	11.12	0.71	0.83
6	A	1456	1406	10.15	17.13	0.75	0.86
7	A	1350	1303	5.49	1.91	0.74	0.85
8	A	971	938	14.00	9.42	0.58	0.74
9	A	964	931	6.38	9.75	0.75	0.86
10	A	873	843	8.92	28.47	0.68	0.81
11	A	678	655	1.53	19.33	0.31	0.48
12	A	490	473	0.97	18.50	0.27	0.42
13	A	308	298	20.30	15.53	0.75	0.86
14	A	230	222	0.26	6.44	0.62	0.77
15	A	170	164	0.75	0.18	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.681	0.699	-0.004
S2	-0.489	-0.717	0.014
S3	1.382	0.248	-0.089
H4	1.597	0.435	1.249
H5	-1.527	1.323	-0.897
H6	-2.684	0.240	-0.043
H7	-1.591	1.307	0.910

	C1	S2	S3	H4	H5	H6	H7
C1		1.8512	3.0969	3.5192	1.1004	1.1042	1.1009
S2	1.8512		2.1079	2.6840	2.4644	2.3951	2.4723
S3	3.0969	2.1079		1.3675	3.2054	4.0661	3.3101
H4	3.5192	2.6840	1.3675		3.8936	4.4761	3.3228
H5	1.1004	2.4644	3.2054	3.8936		1.8003	1.8085
H6	1.1042	2.3951	4.0661	4.4761	1.8003		1.8001
H7	1.1009	2.4723	3.3101	3.3228	1.8085	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.734	S2	C1	H5	110.628
S2	C1	H6	105.468	S2	C1	H7	111.191
S2	S3	H4	98.882	H5	C1	H6	109.497
H5	C1	H7	110.481	H6	C1	H7	109.443

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

using model chemistry: B3LYP/CEP-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	-0.480
2	S	-0.073
3	S	-0.148
4	H	0.126
5	H	0.202
6	H	0.183
7	H	0.191

	x	y	z	Total
	-1.142	1.427	1.050	2.108
CHELPG
AIM
ESP

	x	y	z
x	9.183	0.515	0.131
y	0.515	5.615	0.081
z	0.131	0.081	4.394

<r²>	70.791
(<r²>)^1/2	8.414

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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