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	hartrees
Energy at 0K	-476.622841
Energy at 298.15K	-476.626545
HF Energy	-476.455234
Nuclear repulsion energy	93.520719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	5.83
2	A'	3193	3193	1.71
3	A'	3168	3168	2.19
4	A'	2714	2714	1.22
5	A'	1651	1651	43.78
6	A'	1441	1441	8.95
7	A'	1317	1317	0.86
8	A'	1094	1094	22.70
9	A'	906	906	4.71
10	A'	705	705	17.96
11	A'	379	379	3.84
12	A"	999	999	20.30
13	A"	894	894	43.47
14	A"	608	608	15.65
15	A"	280	280	11.39

Atom	x (Å)	y (Å)
C1	1.287	1.100
C2	0.000	0.759
S3	-0.692	-0.853
H4	2.079	0.365
H5	1.572	2.141
H6	-0.770	1.519
H7	0.465	-1.527

	C1	C2	S3	H4	H5	H6	H7
C1		1.3314	2.7805	1.0806	1.0794	2.0996	2.7528
C2	1.3314		1.7547	2.1160	2.0928	1.0820	2.3334
S3	2.7805	1.7547		3.0265	3.7537	2.3739	1.3388
H4	1.0806	2.1160	3.0265		1.8476	3.0741	2.4867
H5	1.0794	2.0928	3.7537	1.8476		2.4230	3.8318
H6	2.0996	1.0820	2.3739	3.0741	2.4230		3.2874
H7	2.7528	2.3334	1.3388	2.4867	3.8318	3.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.043	C1	C2	H6	120.558
C2	C1	H4	122.292	C2	C1	H5	120.110
C2	S3	H7	97.007	S3	C2	H6	111.399
H4	C1	H5	117.598

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.232
2	C	-0.051
3	S	-0.072
4	H	0.077
5	H	0.096
6	H	0.097
7	H	0.085

	x	y	z	Total
	0.757	0.272	0.000	0.804
CHELPG
AIM
ESP

	x	y	z
x	7.655	1.615	0.000
y	1.615	7.457	0.000
z	0.000	0.000	4.213

<r²>	73.294
(<r²>)^1/2	8.561

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)