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	hartrees
Energy at 0K	-23.768566
Energy at 298.15K	-23.772161
HF Energy	-23.768566
Nuclear repulsion energy	34.416286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3149	30.05
2	A'	3210	3108	4.43
3	A'	3152	3052	4.57
4	A'	2491	2412	44.57
5	A'	1648	1596	45.41
6	A'	1425	1380	12.27
7	A'	1296	1255	4.38
8	A'	1063	1029	33.95
9	A'	869	841	10.89
10	A'	650	629	23.62
11	A'	365	354	3.49
12	A"	979	948	60.32
13	A"	924	895	100.52
14	A"	594	575	19.05
15	A"	255	247	32.99

Atom	x (Å)	y (Å)
C1	1.328	1.141
C2	0.000	0.808
S3	-0.713	-0.892
H4	2.131	0.399
H5	1.616	2.199
H6	-0.793	1.560
H7	0.489	-1.588

	C1	C2	S3	H4	H5	H6	H7
C1		1.3691	2.8806	1.0940	1.0959	2.1620	2.8555
C2	1.3691		1.8432	2.1704	2.1319	1.0928	2.4456
S3	2.8806	1.8432		3.1236	3.8696	2.4527	1.3890
H4	1.0940	2.1704	3.1236		1.8721	3.1466	2.5782
H5	1.0959	2.1319	3.8696	1.8721		2.4924	3.9510
H6	2.1620	1.0928	2.4527	3.1466	2.4924		3.3989
H7	2.8555	2.4456	1.3890	2.5782	3.9510	3.3989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	126.844	C1	C2	H6	122.454
C2	C1	H4	123.183	C2	C1	H5	119.323
C2	S3	H7	97.338	S3	C2	H6	110.701
H4	C1	H5	117.494

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/CEP-31G

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	-0.339
2	C	-0.378
3	S	-0.002
4	H	0.226
5	H	0.174
6	H	0.266
7	H	0.054

	x	y	z	Total
	1.358	0.514	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	7.115	1.766	0.000
y	1.766	6.770	0.000
z	0.000	0.000	2.033

<r²>	56.565
(<r²>)^1/2	7.521

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)