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	hartrees
Energy at 0K	-836.889977
Energy at 298.15K
HF Energy	-836.889977
Nuclear repulsion energy	147.144771

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	3169	3043	7.40	60.20	0.75	0.86
2	A	3150	3025	6.76	89.95	0.75	0.86
3	A	3064	2943	16.79	137.78	0.03	0.05
4	A	2616	2513	28.05	168.87	0.32	0.49
5	A	1508	1448	10.18	15.11	0.73	0.85
6	A	1489	1429	8.70	21.56	0.75	0.86
7	A	1382	1327	5.06	6.23	0.41	0.58
8	A	995	956	10.41	6.40	0.59	0.74
9	A	991	952	5.59	6.66	0.73	0.84
10	A	893	857	10.00	32.88	0.64	0.78
11	A	687	659	1.47	12.27	0.33	0.50
12	A	490	470	0.79	16.87	0.28	0.43
13	A	320	307	19.90	9.47	0.75	0.86
14	A	236	226	0.27	5.57	0.58	0.74
15	A	170	163	0.63	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.668	0.691	-0.006
S2	-0.485	-0.710	0.016
S3	1.372	0.244	-0.089
H4	1.592	0.454	1.234
H5	-1.521	1.312	-0.892
H6	-2.665	0.238	-0.042
H7	-1.582	1.297	0.899

	C1	S2	S3	H4	H5	H6	H7
C1		1.8341	3.0744	3.4958	1.0919	1.0952	1.0925
S2	1.8341		2.0911	2.6744	2.4459	2.3775	2.4522
S3	3.0744	2.0911		1.3566	3.1863	4.0373	3.2881
H4	3.4958	2.6744	1.3566		3.8653	4.4488	3.3008
H5	1.0919	2.4459	3.1863	3.8653		1.7842	1.7924
H6	1.0952	2.3775	4.0373	4.4488	1.7842		1.7836
H7	1.0925	2.4522	3.2881	3.3008	1.7924	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.924	S2	C1	H5	110.859
S2	C1	H6	105.727	S2	C1	H7	111.299
S2	S3	H4	99.531	H5	C1	H6	109.328
H5	C1	H7	110.279	H6	C1	H7	109.225

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

using model chemistry: B3LYP/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	-0.581
2	S	0.028
3	S	-0.132
4	H	0.112
5	H	0.198
6	H	0.189
7	H	0.187

	x	y	z	Total
	-1.112	1.367	0.988	2.020
CHELPG
AIM
ESP

	x	y	z
x	8.890	0.505	0.209
y	0.505	5.550	0.117
z	0.209	0.117	4.899

<r²>	104.501
(<r²>)^1/2	10.223

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

using model chemistry: B3LYP/6-31G*

States and conformations

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