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	hartrees
Energy at 0K	-476.502691
Energy at 298.15K	-476.506310
HF Energy	-476.502691
Nuclear repulsion energy	92.363918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3163	5.58
2	A'	3105	3087	1.21
3	A'	3080	3063	2.61
4	A'	2603	2588	3.71
5	A'	1613	1604	51.62
6	A'	1355	1347	6.87
7	A'	1247	1240	0.88
8	A'	1037	1030	21.34
9	A'	855	850	3.62
10	A'	687	683	18.96
11	A'	367	365	3.31
12	A"	940	935	22.03
13	A"	818	813	33.05
14	A"	580	577	12.39
15	A"	291	289	15.33

Atom	x (Å)	y (Å)
C1	1.298	1.119
C2	0.000	0.763
S3	-0.698	-0.865
H4	2.113	0.379
H5	1.575	2.183
H6	-0.797	1.526
H7	0.488	-1.548

	C1	C2	S3	H4	H5	H6	H7
C1		1.3462	2.8142	1.1008	1.0994	2.1340	2.7873
C2	1.3462		1.7709	2.1479	2.1205	1.1029	2.3618
S3	2.8142	1.7709		3.0741	3.8018	2.3923	1.3687
H4	1.1008	2.1479	3.0741		1.8826	3.1276	2.5210
H5	1.0994	2.1205	3.8018	1.8826		2.4609	3.8860
H6	2.1340	1.1029	2.3923	3.1276	2.4609		3.3312
H7	2.7873	2.3618	1.3687	2.5210	3.8860	3.3312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.550	C1	C2	H6	120.911
C2	C1	H4	122.429	C2	C1	H5	119.905
C2	S3	H7	96.737	S3	C2	H6	110.539
H4	C1	H5	117.666

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.011
2	C	-0.166
3	S	-0.030
4	H	0.024
5	H	0.036
6	H	0.053
7	H	0.093

	x	y	z	Total
	0.738	0.134	0.000	0.750
CHELPG
AIM
ESP

	x	y	z
x	7.256	1.515	0.000
y	1.515	7.268	0.000
z	0.000	0.000	2.660

<r²>	74.397
(<r²>)^1/2	8.625

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)