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	hartrees
Energy at 0K	-836.542882
Energy at 298.15K
HF Energy	-836.542882
Nuclear repulsion energy	148.668591

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	3076	3076	5.78	60.87	0.75	0.86
2	A	3060	3060	5.78	93.33	0.75	0.85
3	A	2972	2972	16.30	205.98	0.03	0.05
4	A	2532	2532	10.34	182.97	0.25	0.40
5	A	1423	1423	8.91	7.61	0.75	0.85
6	A	1401	1401	8.95	10.59	0.75	0.86
7	A	1287	1287	1.79	1.73	0.53	0.69
8	A	936	936	4.98	2.88	0.38	0.55
9	A	931	931	4.51	2.60	0.48	0.65
10	A	853	853	5.16	19.00	0.54	0.70
11	A	673	673	3.09	9.51	0.26	0.41
12	A	499	499	0.68	7.74	0.20	0.34
13	A	340	340	12.12	6.24	0.75	0.86
14	A	233	233	0.23	5.29	0.57	0.72
15	A	161	161	0.48	0.03	0.70	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.661	0.675	-0.005
S2	-0.470	-0.701	0.016
S3	1.354	0.245	-0.089
H4	1.572	0.453	1.238
H5	-1.518	1.301	-0.893
H6	-2.655	0.206	-0.048
H7	-1.584	1.279	0.906

	C1	S2	S3	H4	H5	H6	H7
C1		1.8203	3.0471	3.4716	1.0958	1.0996	1.0963
S2	1.8203		2.0567	2.6445	2.4353	2.3671	2.4403
S3	3.0471	2.0567		1.3611	3.1635	4.0095	3.2703
H4	3.4716	2.6445	1.3611		3.8484	4.4255	3.2799
H5	1.0958	2.4353	3.1635	3.8484		1.7908	1.8010
H6	1.0996	2.3671	4.0095	4.4255	1.7908		1.7909
H7	1.0963	2.4403	3.2703	3.2799	1.8010	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.445	S2	C1	H5	110.798
S2	C1	H6	105.661	S2	C1	H7	111.147
S2	S3	H4	99.358	H5	C1	H6	109.317
H5	C1	H7	110.494	H6	C1	H7	109.289

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

using model chemistry: PBEPBEultrafine/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	-0.247
2	S	-0.072
3	S	-0.143
4	H	0.114
5	H	0.122
6	H	0.113
7	H	0.113

	x	y	z	Total
	-1.018	1.164	0.758	1.722
CHELPG
AIM
ESP

	x	y	z
x	10.363	0.234	0.184
y	0.234	6.861	0.108
z	0.184	0.108	6.055

<r²>	102.715
(<r²>)^1/2	10.135

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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