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	hartrees
Energy at 0K	-476.518413
Energy at 298.15K	-476.522026
HF Energy	-476.518413
Nuclear repulsion energy	92.624914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3127	11.43
2	A'	3099	3067	2.49
3	A'	3072	3040	4.60
4	A'	2554	2527	9.00
5	A'	1614	1597	53.94
6	A'	1388	1374	9.00
7	A'	1277	1264	0.53
8	A'	1058	1047	29.46
9	A'	876	867	5.81
10	A'	679	672	21.03
11	A'	370	366	3.93
12	A"	944	934	29.88
13	A"	815	806	48.56
14	A"	580	574	19.72
15	A"	284	281	19.31

Atom	x (Å)	y (Å)
C1	1.290	1.122
C2	0.000	0.762
S3	-0.694	-0.866
H4	2.108	0.397
H5	1.563	2.180
H6	-0.794	1.515
H7	0.488	-1.546

	C1	C2	S3	H4	H5	H6	H7
C1		1.3393	2.8086	1.0936	1.0921	2.1209	2.7865
C2	1.3393		1.7697	2.1395	2.1102	1.0945	2.3596
S3	2.8086	1.7697		3.0733	3.7907	2.3832	1.3641
H4	1.0936	2.1395	3.0733		1.8644	3.1104	2.5297
H5	1.0921	2.1102	3.7907	1.8644		2.4492	3.8780
H6	2.1209	1.0945	2.3832	3.1104	2.4492		3.3194
H7	2.7865	2.3596	1.3641	2.5297	3.8780	3.3194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.686	C1	C2	H6	120.922
C2	C1	H4	122.832	C2	C1	H5	120.087
C2	S3	H7	96.844	S3	C2	H6	110.392
H4	C1	H5	117.081

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBE/6-311G*

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	-0.429
2	C	-0.357
3	S	-0.039
4	H	0.203
5	H	0.216
6	H	0.241
7	H	0.164

	x	y	z	Total
	0.927	0.245	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	7.436	1.706	0.000
y	1.706	7.336	0.000
z	0.000	0.000	2.948

<r²>	74.477
(<r²>)^1/2	8.630

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)