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	hartrees
Energy at 0K	-476.861256
Energy at 298.15K	-476.864954
HF Energy	-476.861256
Nuclear repulsion energy	93.366519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	901	873	44.55
2	?_a	900	872	4.39
3	A'	3224	3123	5.94
4	A'	3163	3065	1.11
5	A'	3139	3041	2.14
6	A'	2663	2580	1.11
7	A'	1648	1597	53.15
8	A'	1433	1388	9.12
9	A'	1313	1272	0.92
10	A'	1087	1054	22.17
11	A'	692	670	19.32
12	A'	379	367	3.52
13	A"	994	963	16.75
14	A"	606	587	16.84
15	A"	279	270	9.61

Atom	x (Å)	y (Å)
C1	1.281	1.111
C2	0.000	0.761
S3	-0.689	-0.859
H4	2.082	0.384
H5	1.559	2.155
H6	-0.778	1.514
H7	0.470	-1.540

	C1	C2	S3	H4	H5	H6	H7
C1		1.3279	2.7856	1.0813	1.0804	2.0987	2.7721
C2	1.3279		1.7604	2.1159	2.0909	1.0826	2.3489
S3	2.7856	1.7604		3.0367	3.7595	2.3742	1.3443
H4	1.0813	2.1159	3.0367		1.8464	3.0754	2.5101
H5	1.0804	2.0909	3.7595	1.8464		2.4237	3.8520
H6	2.0987	1.0826	2.3742	3.0754	2.4237		3.2992
H7	2.7721	2.3489	1.3443	2.5101	3.8520	3.2992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.288	C1	C2	H6	120.720
C2	C1	H4	122.525	C2	C1	H5	120.151
C2	S3	H7	97.419	S3	C2	H6	110.992
H4	C1	H5	117.324

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.793
2	C	-0.617
3	S	0.286
4	H	0.357
5	H	0.373
6	H	0.394
7	H	0.002

	x	y	z	Total
	0.744	0.293	0.000	0.799
CHELPG
AIM
ESP

	x	y	z
x	8.301	1.718	-0.000
y	1.718	8.345	0.000
z	-0.000	0.000	5.588

<r²>	73.603
(<r²>)^1/2	8.579

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)