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	hartrees
Energy at 0K	-476.431800
Energy at 298.15K	-476.435390
HF Energy	-476.431800
Nuclear repulsion energy	90.970986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3154	11.36
2	A'	3160	3117	1.07
3	A'	3105	3062	2.01
4	A'	2452	2418	35.23
5	A'	1632	1610	45.14
6	A'	1419	1400	9.72
7	A'	1292	1275	1.89
8	A'	1059	1045	26.26
9	A'	848	836	9.55
10	A'	642	633	22.32
11	A'	369	364	3.63
12	A"	965	952	37.34
13	A"	883	871	55.14
14	A"	593	585	16.05
15	A"	263	259	28.23

Atom	x (Å)	y (Å)
C1	1.298	1.149
C2	0.000	0.800
S3	-0.699	-0.893
H4	2.113	0.418
H5	1.582	2.205
H6	-0.807	1.538
H7	0.513	-1.572

	C1	C2	S3	H4	H5	H6	H7
C1		1.3437	2.8557	1.0943	1.0936	2.1407	2.8322
C2	1.3437		1.8316	2.1468	2.1157	1.0934	2.4275
S3	2.8557	1.8316		3.1023	3.8470	2.4327	1.3896
H4	1.0943	2.1468	3.1023		1.8635	3.1270	2.5538
H5	1.0936	2.1157	3.8470	1.8635		2.4810	3.9257
H6	2.1407	1.0934	2.4327	3.1270	2.4810		3.3786
H7	2.8322	2.4275	1.3896	2.5538	3.9257	3.3786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.475	C1	C2	H6	122.558
C2	C1	H4	123.085	C2	C1	H5	120.114
C2	S3	H7	96.845	S3	C2	H6	109.967
H4	C1	H5	116.801

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBE/6-31G

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	-0.288
2	C	-0.376
3	S	0.102
4	H	0.144
5	H	0.158
6	H	0.189
7	H	0.070

	x	y	z	Total
	1.287	0.502	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	6.906	1.450	0.000
y	1.450	6.920	0.000
z	0.000	0.000	2.322

<r²>	76.431
(<r²>)^1/2	8.742

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)