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	hartrees
Energy at 0K	-476.790717
Energy at 298.15K	-476.794394
HF Energy	-476.790717
Nuclear repulsion energy	92.799837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3129	8.43
2	A'	3186	3072	2.17
3	A'	3156	3043	2.80
4	A'	2681	2585	7.92
5	A'	1659	1599	55.07
6	A'	1432	1380	10.51
7	A'	1311	1264	0.82
8	A'	1086	1047	30.36
9	A'	902	870	6.94
10	A'	691	666	21.30
11	A'	379	365	3.83
12	A"	986	951	25.32
13	A"	886	854	53.76
14	A"	603	581	19.95
15	A"	276	266	14.33

Atom	x (Å)	y (Å)
C1	1.290	1.119
C2	0.000	0.765
S3	-0.693	-0.865
H4	2.098	0.392
H5	1.566	2.168
H6	-0.783	1.520
H7	0.472	-1.546

	C1	C2	S3	H4	H5	H6	H7
C1		1.3371	2.8046	1.0865	1.0853	2.1113	2.7870
C2	1.3371		1.7716	2.1305	2.1022	1.0876	2.3588
S3	2.8046	1.7716		3.0606	3.7818	2.3868	1.3492
H4	1.0865	2.1305	3.0606		1.8541	3.0936	2.5293
H5	1.0853	2.1022	3.7818	1.8541		2.4365	3.8717
H6	2.1113	1.0876	2.3868	3.0936	2.4365		3.3127
H7	2.7870	2.3588	1.3492	2.5293	3.8717	3.3127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.347	C1	C2	H6	120.742
C2	C1	H4	122.717	C2	C1	H5	120.048
C2	S3	H7	97.269	S3	C2	H6	110.911
H4	C1	H5	117.235

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	-0.279
2	C	-0.192
3	S	-0.040
4	H	0.131
5	H	0.144
6	H	0.168
7	H	0.067

	x	y	z	Total
	0.931	0.287	0.000	0.974
CHELPG
AIM
ESP

	x	y	z
x	7.635	1.724	0.000
y	1.724	7.336	0.000
z	0.000	0.000	4.662

<r²>	74.430
(<r²>)^1/2	8.627

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)