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	hartrees
Energy at 0K	-471.105959
Energy at 298.15K	-471.109684
HF Energy	-471.053637
Nuclear repulsion energy	92.676766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3585	0.27
2	A'	3483	3483	1.70
3	A'	3430	3430	19.73
4	A'	3025	3025	20.43
5	A'	1808	1808	17.78
6	A'	1585	1585	8.86
7	A'	1420	1420	0.74
8	A'	1212	1212	20.22
9	A'	1037	1037	3.11
10	A'	811	811	9.56
11	A'	408	408	2.04
12	A"	1112	1112	8.09
13	A"	941	941	20.17
14	A"	639	639	2.49
15	A"	358	358	11.01

Atom	x (Å)	y (Å)
C1	1.304	1.089
C2	0.000	0.770
S3	-0.705	-0.856
H4	2.094	0.330
H5	1.631	2.133
H6	-0.756	1.567
H7	0.489	-1.497

	C1	C2	S3	H4	H5	H6	H7
C1		1.3427	2.7963	1.0951	1.0940	2.1146	2.7112
C2	1.3427		1.7721	2.1397	2.1256	1.0982	2.3193
S3	2.7963	1.7721		3.0400	3.7935	2.4232	1.3560
H4	1.0951	2.1397	3.0400		1.8612	3.1064	2.4316
H5	1.0940	2.1256	3.7935	1.8612		2.4529	3.8052
H6	2.1146	1.0982	2.4232	3.1064	2.4529		3.3073
H7	2.7112	2.3193	1.3560	2.4316	3.8052	3.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.186	C1	C2	H6	119.739
C2	C1	H4	122.412	C2	C1	H5	121.123
C2	S3	H7	94.774	S3	C2	H6	113.075
H4	C1	H5	116.465

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP/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	-0.169
2	C	-0.168
3	S	0.151
4	H	0.059
5	H	0.068
6	H	0.075
7	H	-0.015

	x	y	z	Total
	0.339	-0.242	0.000	0.417
CHELPG
AIM
ESP

	x	y	z
x	3.806	0.736	0.000
y	0.736	3.792	0.000
z	0.000	0.000	0.502

<r²>	72.425
(<r²>)^1/2	8.510

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)