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	hartrees
Energy at 0K	-836.917025
Energy at 298.15K
HF Energy	-836.917025
Nuclear repulsion energy	148.706945

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	3156	3046	6.32	56.01	0.75	0.86
2	A	3137	3027	5.92	86.73	0.75	0.85
3	A	3045	2938	16.40	141.56	0.03	0.06
4	A	2636	2544	8.59	144.47	0.29	0.45
5	A	1489	1437	7.21	10.83	0.73	0.85
6	A	1469	1417	6.17	15.34	0.75	0.86
7	A	1344	1297	7.62	3.39	0.44	0.61
8	A	971	937	7.38	3.88	0.47	0.64
9	A	966	932	3.60	3.63	0.70	0.83
10	A	880	849	6.94	20.38	0.59	0.74
11	A	689	665	1.65	10.96	0.26	0.41
12	A	514	496	0.68	11.28	0.19	0.32
13	A	347	334	15.02	3.66	0.75	0.86
14	A	233	224	0.28	4.97	0.54	0.70
15	A	162	157	0.42	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.659	0.680	-0.005
S2	-0.471	-0.703	0.015
S3	1.353	0.246	-0.088
H4	1.569	0.445	1.230
H5	-1.509	1.299	-0.891
H6	-2.649	0.216	-0.044
H7	-1.573	1.281	0.902

	C1	S2	S3	H4	H5	H6	H7
C1		1.8241	3.0444	3.4640	1.0907	1.0943	1.0912
S2	1.8241		2.0586	2.6372	2.4306	2.3650	2.4371
S3	3.0444	2.0586		1.3501	3.1537	4.0024	3.2582
H4	3.4640	2.6372	1.3501		3.8342	4.4121	3.2680
H5	1.0907	2.4306	3.1537	3.8342		1.7857	1.7944
H6	1.0943	2.3650	4.0024	4.4121	1.7857		1.7852
H7	1.0912	2.4371	3.2582	3.2680	1.7944	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.105	S2	C1	H5	110.465
S2	C1	H6	105.521	S2	C1	H7	110.919
S2	S3	H4	99.257	H5	C1	H6	109.615
H5	C1	H7	110.653	H6	C1	H7	109.536

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

using model chemistry: TPSSh/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	-0.443
2	S	-0.048
3	S	-0.203
4	H	0.176
5	H	0.178
6	H	0.172
7	H	0.168

	x	y	z	Total
	-1.124	1.284	0.848	1.905
CHELPG
AIM
ESP

	x	y	z
x	9.412	0.352	0.172
y	0.352	6.248	0.081
z	0.172	0.081	5.532

<r²>	102.369
(<r²>)^1/2	10.118

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

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

States and conformations

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