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	hartrees
Energy at 0K	-476.648671
Energy at 298.15K	-476.652334
HF Energy	-476.648671
Nuclear repulsion energy	91.579280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3135	10.92
2	A'	3238	3101	1.27
3	A'	3179	3045	1.93
4	A'	2539	2432	33.43
5	A'	1689	1618	41.29
6	A'	1463	1401	9.67
7	A'	1334	1278	2.35
8	A'	1096	1050	27.21
9	A'	880	842	11.03
10	A'	665	637	21.40
11	A'	380	364	3.89
12	A"	1011	968	32.93
13	A"	944	904	66.18
14	A"	616	589	16.66
15	A"	258	247	30.02

Atom	x (Å)	y (Å)
C1	1.288	1.143
C2	0.000	0.796
S3	-0.694	-0.888
H4	2.098	0.418
H5	1.570	2.191
H6	-0.798	1.532
H7	0.501	-1.570

	C1	C2	S3	H4	H5	H6	H7
C1		1.3340	2.8372	1.0863	1.0856	2.1219	2.8247
C2	1.3340		1.8207	2.1314	2.1005	1.0853	2.4185
S3	2.8372	1.8207		3.0817	3.8214	2.4213	1.3762
H4	1.0863	2.1314	3.0817		1.8495	3.1021	2.5500
H5	1.0856	2.1005	3.8214	1.8495		2.4582	3.9101
H6	2.1219	1.0853	2.4213	3.1021	2.4582		3.3627
H7	2.8247	2.4185	1.3762	2.5500	3.9101	3.3627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.466	C1	C2	H6	122.252
C2	C1	H4	123.106	C2	C1	H5	120.132
C2	S3	H7	97.342	S3	C2	H6	110.282
H4	C1	H5	116.761

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3PW91/6-31G

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	-0.314
2	C	-0.400
3	S	0.110
4	H	0.159
5	H	0.173
6	H	0.206
7	H	0.067

	x	y	z	Total
	1.364	0.579	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	6.784	1.364	0.000
y	1.364	6.688	0.000
z	0.000	0.000	2.295

<r²>	75.638
(<r²>)^1/2	8.697

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)