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	hartrees
Energy at 0K	-476.534961
Energy at 298.15K	-476.538640
HF Energy	-476.400135
Nuclear repulsion energy	93.028036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3132	7.66
2	A'	3226	3072	2.68
3	A'	3194	3042	2.73
4	A'	2739	2609	6.62
5	A'	1664	1585	46.38
6	A'	1450	1381	10.78
7	A'	1326	1263	0.64
8	A'	1101	1049	30.81
9	A'	917	874	7.37
10	A'	709	675	19.35
11	A'	383	365	4.04
12	A"	995	948	28.81
13	A"	878	836	51.42
14	A"	603	574	19.18
15	A"	263	251	14.38

Atom	x (Å)	y (Å)
C1	1.294	1.107
C2	0.000	0.764
S3	-0.695	-0.859
H4	2.091	0.373
H5	1.577	2.152
H6	-0.773	1.525
H7	0.466	-1.531

	C1	C2	S3	H4	H5	H6	H7
C1		1.3391	2.7975	1.0838	1.0823	2.1089	2.7650
C2	1.3391		1.7657	2.1276	2.1011	1.0848	2.3415
S3	2.7975	1.7657		3.0470	3.7725	2.3855	1.3416
H4	1.0838	2.1276	3.0470		1.8518	3.0873	2.5033
H5	1.0823	2.1011	3.7725	1.8518		2.4322	3.8467
H6	2.1089	1.0848	2.3855	3.0873	2.4322		3.2974
H7	2.7650	2.3415	1.3416	2.5033	3.8467	3.2974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.053	C1	C2	H6	120.571
C2	C1	H4	122.488	C2	C1	H5	120.017
C2	S3	H7	96.848	S3	C2	H6	111.377
H4	C1	H5	117.495

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP/6-31+G**

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	-0.262
2	C	-0.210
3	S	-0.035
4	H	0.131
5	H	0.145
6	H	0.169
7	H	0.062

	x	y	z	Total
	0.945	0.302	0.000	0.992
CHELPG
AIM
ESP

	x	y	z
x	7.489	1.651	0.000
y	1.651	7.132	0.000
z	0.000	0.000	4.608

<r²>	74.166
(<r²>)^1/2	8.612

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)