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	hartrees
Energy at 0K	-836.607105
Energy at 298.15K
HF Energy	-836.607105
Nuclear repulsion energy	148.247143

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	3182	3060	4.05	63.65	0.75	0.86
2	A	3166	3045	3.75	99.56	0.74	0.85
3	A	3058	2942	16.41	168.67	0.02	0.04
4	A	2638	2537	8.58	183.92	0.27	0.43
5	A	1446	1391	10.12	12.14	0.75	0.85
6	A	1426	1372	10.02	15.24	0.75	0.86
7	A	1316	1266	3.20	2.52	0.41	0.58
8	A	963	926	7.66	4.06	0.48	0.64
9	A	958	921	4.32	3.89	0.69	0.82
10	A	873	840	3.88	26.05	0.64	0.78
11	A	712	685	2.67	11.01	0.28	0.43
12	A	516	497	0.85	11.69	0.27	0.42
13	A	321	309	17.84	13.27	0.75	0.86
14	A	241	232	0.29	5.65	0.62	0.76
15	A	171	164	0.61	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.689	-0.005
S2	-0.483	-0.706	0.015
S3	1.358	0.242	-0.089
H4	1.563	0.438	1.244
H5	-1.499	1.307	-0.901
H6	-2.649	0.237	-0.034
H7	-1.550	1.300	0.903

	C1	S2	S3	H4	H5	H6	H7
C1		1.8167	3.0384	3.4522	1.0982	1.1013	1.0988
S2	1.8167		2.0737	2.6463	2.4342	2.3636	2.4398
S3	3.0384	2.0737		1.3618	3.1557	4.0082	3.2496
H4	3.4522	2.6463	1.3618		3.8379	4.4064	3.2478
H5	1.0982	2.4342	3.1557	3.8379		1.7945	1.8050
H6	1.1013	2.3636	4.0082	4.4064	1.7945		1.7939
H7	1.0988	2.4398	3.2496	3.2478	1.8050	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.504	S2	C1	H5	110.832
S2	C1	H6	105.559	S2	C1	H7	111.218
S2	S3	H4	98.639	H5	C1	H6	109.353
H5	C1	H7	110.487	H6	C1	H7	109.253

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.181
2	S	-0.074
3	S	-0.117
4	H	0.112
5	H	0.092
6	H	0.086
7	H	0.083

	x	y	z	Total
	-0.999	1.251	0.927	1.850
CHELPG
AIM
ESP

	x	y	z
x	8.954	0.324	0.256
y	0.324	5.592	0.134
z	0.256	0.134	4.941

<r²>	102.763
(<r²>)^1/2	10.137

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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