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	hartrees
Energy at 0K	-476.547553
Energy at 298.15K	-476.551181
HF Energy	-476.547553
Nuclear repulsion energy	92.939318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3125	5.32
2	A'	3094	3059	0.77
3	A'	3073	3039	2.31
4	A'	2599	2570	1.06
5	A'	1599	1581	58.14
6	A'	1378	1363	8.59
7	A'	1263	1248	0.73
8	A'	1044	1032	21.47
9	A'	859	850	3.77
10	A'	684	676	18.65
11	A'	364	360	3.51
12	A"	949	938	19.26
13	A"	841	832	41.40
14	A"	586	579	17.46
15	A"	283	280	9.69

Atom	x (Å)	y (Å)
C1	1.290	1.113
C2	0.000	0.760
S3	-0.694	-0.860
H4	2.098	0.380
H5	1.568	2.166
H6	-0.788	1.517
H7	0.479	-1.542

	C1	C2	S3	H4	H5	H6	H7
C1		1.3376	2.7976	1.0906	1.0895	2.1169	2.7760
C2	1.3376		1.7623	2.1321	2.1061	1.0923	2.3520
S3	2.7976	1.7623		3.0544	3.7778	2.3787	1.3572
H4	1.0906	2.1321	3.0544		1.8633	3.1016	2.5126
H5	1.0895	2.1061	3.7778	1.8633		2.4436	3.8649
H6	2.1169	1.0923	2.3787	3.1016	2.4436		3.3114
H7	2.7760	2.3520	1.3572	2.5126	3.8649	3.3114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.453	C1	C2	H6	120.874
C2	C1	H4	122.499	C2	C1	H5	120.052
C2	S3	H7	97.010	S3	C2	H6	110.673
H4	C1	H5	117.449

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.714
2	C	-0.163
3	S	-0.145
4	H	0.308
5	H	0.265
6	H	0.357
7	H	0.092

	x	y	z	Total
	0.701	0.234	0.000	0.739
CHELPG
AIM
ESP

	x	y	z
x	8.484	1.791	0.000
y	1.791	8.622	0.000
z	0.000	0.000	5.659

<r²>	74.059
(<r²>)^1/2	8.606

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)