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	hartrees
Energy at 0K	-836.980176
Energy at 298.15K
HF Energy	-836.980176
Nuclear repulsion energy	148.612087

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	3138	3138	6.86	58.66	0.75	0.86
2	A	3120	3120	6.61	88.56	0.75	0.86
3	A	3039	3039	17.81	187.32	0.03	0.05
4	A	2613	2613	7.60	165.57	0.26	0.41
5	A	1479	1479	8.45	7.18	0.74	0.85
6	A	1458	1458	8.50	9.96	0.75	0.86
7	A	1346	1346	3.05	0.62	0.65	0.78
8	A	974	974	5.27	2.79	0.36	0.53
9	A	969	969	3.53	2.34	0.55	0.71
10	A	885	885	4.54	14.75	0.57	0.73
11	A	683	683	1.84	12.25	0.29	0.45
12	A	498	498	0.69	10.76	0.20	0.34
13	A	333	333	12.56	6.09	0.75	0.86
14	A	240	240	0.19	4.96	0.57	0.73
15	A	167	167	0.43	0.04	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.661	0.678	-0.005
S2	-0.474	-0.701	0.015
S3	1.357	0.245	-0.088
H4	1.571	0.445	1.228
H5	-1.522	1.294	-0.890
H6	-2.649	0.218	-0.036
H7	-1.574	1.283	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8203	3.0505	3.4676	1.0871	1.0908	1.0876
S2	1.8203		2.0633	2.6397	2.4292	2.3626	2.4334
S3	3.0505	2.0633		1.3483	3.1683	4.0072	3.2614
H4	3.4676	2.6397	1.3483		3.8444	4.4121	3.2721
H5	1.0871	2.4292	3.1683	3.8444		1.7771	1.7857
H6	1.0908	2.3626	4.0072	4.4121	1.7771		1.7769
H7	1.0876	2.4334	3.2614	3.2721	1.7857	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.353	S2	C1	H5	110.806
S2	C1	H6	105.757	S2	C1	H7	111.091
S2	S3	H4	99.234	H5	C1	H6	109.364
H5	C1	H7	110.393	H6	C1	H7	109.308

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.260
2	S	-0.064
3	S	-0.139
4	H	0.109
5	H	0.124
6	H	0.115
7	H	0.115

	x	y	z	Total
	-1.024	1.177	0.767	1.739
CHELPG
AIM
ESP

	x	y	z
x	10.107	0.253	0.161
y	0.253	6.742	0.097
z	0.161	0.097	5.924

<r²>	102.920
(<r²>)^1/2	10.145

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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