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	hartrees
Energy at 0K	-836.543621
Energy at 298.15K
HF Energy	-836.543621
Nuclear repulsion energy	148.613655

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	3073	3047	4.40	60.18	0.75	0.86
2	A	3056	3031	4.93	85.74	0.74	0.85
3	A	2970	2946	15.40	206.17	0.04	0.07
4	A	2533	2513	7.09	174.67	0.24	0.39
5	A	1424	1413	9.35	4.70	0.70	0.82
6	A	1403	1391	9.20	5.92	0.75	0.86
7	A	1286	1276	1.39	0.70	0.55	0.71
8	A	936	928	4.06	1.29	0.11	0.19
9	A	930	923	4.09	1.05	0.13	0.23
10	A	848	841	5.70	14.97	0.45	0.62
11	A	673	668	2.87	10.93	0.21	0.35
12	A	496	492	0.67	8.54	0.11	0.21
13	A	336	333	11.53	0.69	0.73	0.84
14	A	233	231	0.21	5.97	0.50	0.67
15	A	159	158	0.43	0.01	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	0.675	-0.005
S2	-0.470	-0.700	0.016
S3	1.355	0.245	-0.089
H4	1.576	0.449	1.238
H5	-1.521	1.300	-0.893
H6	-2.655	0.202	-0.048
H7	-1.588	1.278	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8202	3.0505	3.4774	1.0954	1.0992	1.0958
S2	1.8202		2.0578	2.6458	2.4348	2.3646	2.4399
S3	3.0505	2.0578		1.3609	3.1676	4.0108	3.2743
H4	3.4774	2.6458	1.3609		3.8548	4.4291	3.2876
H5	1.0954	2.4348	3.1676	3.8548		1.7905	1.8012
H6	1.0992	2.3646	4.0108	4.4291	1.7905		1.7906
H7	1.0958	2.4399	3.2743	3.2876	1.8012	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.568	S2	C1	H5	110.789
S2	C1	H6	105.508	S2	C1	H7	111.147
S2	S3	H4	99.385	H5	C1	H6	109.347
H5	C1	H7	110.578	H6	C1	H7	109.330

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.331
2	S	-0.082
3	S	-0.198
4	H	0.150
5	H	0.162
6	H	0.147
7	H	0.152

	x	y	z	Total
	-1.071	1.153	0.736	1.737
CHELPG
AIM
ESP

	x	y	z
x	11.149	0.152	0.175
y	0.152	7.989	0.056
z	0.175	0.056	7.015

<r²>	103.019
(<r²>)^1/2	10.150

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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