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	hartrees
Energy at 0K	-476.807114
Energy at 298.15K	-476.810778
HF Energy	-476.807114
Nuclear repulsion energy	93.165404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3174	8.75
2	A'	3109	3109	1.79
3	A'	3087	3087	3.60
4	A'	2619	2619	1.96
5	A'	1604	1604	54.84
6	A'	1400	1400	9.84
7	A'	1285	1285	0.61
8	A'	1064	1064	21.52
9	A'	883	883	3.70
10	A'	679	679	19.76
11	A'	377	377	3.39
12	A"	961	961	18.90
13	A"	850	850	41.02
14	A"	589	589	17.11
15	A"	291	291	9.33

Atom	x (Å)	y (Å)
C1	1.290	1.106
C2	0.000	0.761
S3	-0.693	-0.857
H4	2.090	0.371
H5	1.573	2.154
H6	-0.780	1.518
H7	0.470	-1.537

	C1	C2	S3	H4	H5	H6	H7
C1		1.3357	2.7908	1.0860	1.0850	2.1112	2.7678
C2	1.3357		1.7599	2.1257	2.1012	1.0875	2.3457
S3	2.7908	1.7599		3.0421	3.7684	2.3766	1.3480
H4	1.0860	2.1257	3.0421		1.8560	3.0908	2.5031
H5	1.0850	2.1012	3.7684	1.8560		2.4377	3.8524
H6	2.1112	1.0875	2.3766	3.0908	2.4377		3.3015
H7	2.7678	2.3457	1.3480	2.5031	3.8524	3.3015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.197	C1	C2	H6	120.863
C2	C1	H4	122.414	C2	C1	H5	120.093
C2	S3	H7	97.114	S3	C2	H6	110.940
H4	C1	H5	117.493

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B97D3/aug-cc-pVQZ

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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Number	Element	Mulliken
1	C	-0.735
2	C	-0.674
3	S	0.320
4	H	0.358
5	H	0.334
6	H	0.398
7	H	-0.001

	x	y	z	Total
	0.701	0.249	0.000	0.744
CHELPG
AIM
ESP

	x	y	z
x	8.464	1.788	0.000
y	1.788	8.560	0.000
z	0.000	0.000	5.674

<r²>	73.695
(<r²>)^1/2	8.585

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)