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	hartrees
Energy at 0K	-836.942077
Energy at 298.15K
HF Energy	-836.942077
Nuclear repulsion energy	149.908922

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	3190	3055	3.85	52.63	0.75	0.86
2	A	3172	3038	3.72	81.27	0.74	0.85
3	A	3072	2942	13.18	132.76	0.03	0.05
4	A	2662	2549	5.15	135.06	0.29	0.45
5	A	1475	1413	8.11	10.62	0.74	0.85
6	A	1455	1393	7.51	15.09	0.75	0.86
7	A	1340	1283	3.76	3.19	0.49	0.66
8	A	972	931	7.86	3.72	0.44	0.61
9	A	967	926	4.03	3.35	0.69	0.82
10	A	888	850	6.78	18.48	0.60	0.75
11	A	720	690	1.96	10.00	0.26	0.42
12	A	534	511	0.59	11.68	0.19	0.32
13	A	347	332	15.16	3.53	0.75	0.86
14	A	239	229	0.25	4.60	0.55	0.71
15	A	166	159	0.45	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	0.676	-0.005
S2	-0.468	-0.699	0.015
S3	1.341	0.243	-0.088
H4	1.552	0.445	1.226
H5	-1.491	1.294	-0.888
H6	-2.631	0.221	-0.044
H7	-1.555	1.277	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8060	3.0124	3.4287	1.0880	1.0916	1.0884
S2	1.8060		2.0421	2.6184	2.4151	2.3508	2.4214
S3	3.0124	2.0421		1.3462	3.1245	3.9718	3.2285
H4	3.4287	2.6184	1.3462		3.8018	4.3774	3.2329
H5	1.0880	2.4151	3.1245	3.8018		1.7785	1.7879
H6	1.0916	2.3508	3.9718	4.3774	1.7785		1.7780
H7	1.0884	2.4214	3.2285	3.2329	1.7879	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.870	S2	C1	H5	110.670
S2	C1	H6	105.797	S2	C1	H7	111.125
S2	S3	H4	99.142	H5	C1	H6	109.367
H5	C1	H7	110.464	H6	C1	H7	109.294

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

using model chemistry: B1B95/6-31G(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	-0.418
2	S	-0.048
3	S	-0.206
4	H	0.179
5	H	0.169
6	H	0.164
7	H	0.160

	x	y	z	Total
	-1.094	1.264	0.846	1.874
CHELPG
AIM
ESP

	x	y	z
x	9.219	0.347	0.168
y	0.347	6.168	0.080
z	0.168	0.080	5.481

<r²>	100.890
(<r²>)^1/2	10.044

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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