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	hartrees
Energy at 0K	-836.838441
Energy at 298.15K
HF Energy	-836.838441
Nuclear repulsion energy	146.400991

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	3077	3060	6.73	54.61	0.75	0.86
2	A	3057	3040	6.53	84.58	0.75	0.86
3	A	2972	2955	14.72	146.49	0.04	0.07
4	A	2507	2493	11.52	146.44	0.29	0.45
5	A	1439	1431	7.27	11.79	0.73	0.85
6	A	1418	1410	5.34	16.61	0.75	0.86
7	A	1297	1290	8.77	4.88	0.41	0.59
8	A	939	934	7.31	4.20	0.51	0.67
9	A	934	929	3.89	4.12	0.71	0.83
10	A	843	838	6.64	23.27	0.57	0.72
11	A	640	637	1.86	10.77	0.25	0.39
12	A	469	467	0.76	10.95	0.20	0.34
13	A	321	319	13.35	4.09	0.75	0.86
14	A	227	225	0.32	5.72	0.53	0.69
15	A	158	157	0.40	0.01	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.689	0.689	-0.005
S2	-0.482	-0.711	0.015
S3	1.380	0.248	-0.089
H4	1.598	0.451	1.243
H5	-1.546	1.310	-0.898
H6	-2.683	0.215	-0.040
H7	-1.604	1.296	0.906

	C1	S2	S3	H4	H5	H6	H7
C1		1.8490	3.1016	3.5247	1.0971	1.1011	1.0977
S2	1.8490		2.0961	2.6802	2.4599	2.3886	2.4654
S3	3.1016	2.0961		1.3652	3.2160	4.0626	3.3148
H4	3.5247	2.6802	1.3652		3.9001	4.4753	3.3287
H5	1.0971	2.4599	3.2160	3.9001		1.7962	1.8052
H6	1.1011	2.3886	4.0626	4.4753	1.7962		1.7959
H7	1.0977	2.4654	3.3148	3.3287	1.8052	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.482	S2	C1	H5	110.617
S2	C1	H6	105.296	S2	C1	H7	110.993
S2	S3	H4	99.313	H5	C1	H6	109.592
H5	C1	H7	110.667	H6	C1	H7	109.533

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

using model chemistry: BLYP/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.322
2	S	-0.061
3	S	-0.188
4	H	0.158
5	H	0.143
6	H	0.137
7	H	0.134

	x	y	z	Total
	-1.096	1.228	0.810	1.835
CHELPG
AIM
ESP

	x	y	z
x	9.790	0.371	0.176
y	0.371	6.366	0.083
z	0.176	0.083	5.611

<r²>	105.269
(<r²>)^1/2	10.260

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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