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	hartrees
Energy at 0K	-836.783976
Energy at 298.15K
HF Energy	-836.783976
Nuclear repulsion energy	148.725738

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	3207	3037	4.51	59.67	0.75	0.86
2	A	3192	3023	3.86	90.41	0.74	0.85
3	A	3100	2936	13.24	132.15	0.02	0.04
4	A	2687	2544	16.79	164.65	0.33	0.49
5	A	1510	1430	9.89	15.52	0.73	0.85
6	A	1493	1414	10.04	21.62	0.75	0.86
7	A	1388	1315	3.29	5.54	0.45	0.62
8	A	1004	951	10.91	6.38	0.56	0.71
9	A	999	946	4.52	6.36	0.73	0.85
10	A	923	874	10.12	29.19	0.66	0.80
11	A	727	688	1.44	13.32	0.35	0.52
12	A	521	494	0.72	20.26	0.27	0.43
13	A	257	243	14.64	5.27	0.71	0.83
14	A	233	221	6.49	9.04	0.69	0.82
15	A	178	168	1.17	0.20	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.634	0.695	-0.008
S2	-0.482	-0.712	0.016
S3	1.350	0.242	-0.088
H4	1.544	0.471	1.226
H5	-1.473	1.308	-0.896
H6	-2.639	0.267	-0.038
H7	-1.529	1.303	0.893

	C1	S2	S3	H4	H5	H6	H7
C1		1.8187	3.0193	3.4160	1.0906	1.0933	1.0911
S2	1.8187		2.0681	2.6391	2.4277	2.3692	2.4339
S3	3.0193	2.0681		1.3476	3.1244	3.9895	3.2218
H4	3.4160	2.6391	1.3476		3.7825	4.3744	3.2013
H5	1.0906	2.4277	3.1244	3.7825		1.7824	1.7895
H6	1.0933	2.3692	3.9895	4.3744	1.7824		1.7810
H7	1.0911	2.4339	3.2218	3.2013	1.7895	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.746	S2	C1	H5	110.613
S2	C1	H6	106.209	S2	C1	H7	111.056
S2	S3	H4	98.999	H5	C1	H6	109.405
H5	C1	H7	110.221	H6	C1	H7	109.241

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

using model chemistry: M06-2X/6-31G*

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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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	-0.634
2	S	0.032
3	S	-0.137
4	H	0.121
5	H	0.212
6	H	0.206
7	H	0.200

	x	y	z	Total
	-1.097	1.404	1.007	2.046
CHELPG
AIM
ESP

	x	y	z
x	8.686	0.476	0.206
y	0.476	5.555	0.133
z	0.206	0.133	4.932

<r²>	102.359
(<r²>)^1/2	10.117

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

using model chemistry: M06-2X/6-31G*

States and conformations

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