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	hartrees
Energy at 0K	-471.410442
Energy at 298.15K	-471.414158
HF Energy	-471.410442
Nuclear repulsion energy	92.636528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3160	0.25
2	A'	3440	3070	1.14
3	A'	3389	3025	22.93
4	A'	2965	2646	21.07
5	A'	1808	1613	26.97
6	A'	1569	1400	8.70
7	A'	1407	1255	0.41
8	A'	1196	1068	19.96
9	A'	1023	913	3.18
10	A'	801	715	11.56
11	A'	406	362	2.02
12	A"	1092	975	9.48
13	A"	928	828	23.85
14	A"	634	566	3.28
15	A"	370	330	10.92

Atom	x (Å)	y (Å)
C1	1.301	1.096
C2	0.000	0.768
S3	-0.704	-0.858
H4	2.098	0.344
H5	1.620	2.143
H6	-0.763	1.559
H7	0.497	-1.503

	C1	C2	S3	H4	H5	H6	H7
C1		1.3412	2.7986	1.0958	1.0949	2.1155	2.7201
C2	1.3412		1.7716	2.1408	2.1248	1.0991	2.3251
S3	2.7986	1.7716		3.0488	3.7951	2.4173	1.3630
H4	1.0958	2.1408	3.0488		1.8609	3.1089	2.4449
H5	1.0949	2.1248	3.7951	1.8609		2.4542	3.8150
H6	2.1155	1.0991	2.4173	3.1089	2.4542		3.3113
H7	2.7201	2.3251	1.3630	2.4449	3.8150	3.3113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.525	C1	C2	H6	119.869
C2	C1	H4	122.590	C2	C1	H5	121.104
C2	S3	H7	94.866	S3	C2	H6	112.606
H4	C1	H5	116.306

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/STO-3G

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	-0.184
2	C	-0.179
3	S	0.152
4	H	0.063
5	H	0.073
6	H	0.081
7	H	-0.006

	x	y	z	Total
	0.272	-0.346	0.000	0.440
CHELPG
AIM
ESP

	x	y	z
x	3.913	0.817	0.000
y	0.817	3.921	0.000
z	0.000	0.000	0.526

<r²>	72.457
(<r²>)^1/2	8.512

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)