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	hartrees
Energy at 0K	-476.747886
Energy at 298.15K	-476.751505
HF Energy	-476.747886
Nuclear repulsion energy	91.861879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	861	859	40.27
2	?_a	860	859	3.39
3	A'	3159	3153	8.29
4	A'	3097	3091	1.75
5	A'	3069	3063	2.78
6	A'	2564	2559	3.12
7	A'	1586	1583	58.34
8	A'	1377	1374	10.56
9	A'	1265	1262	1.15
10	A'	1044	1042	20.91
11	A'	657	656	21.50
12	A'	368	367	3.17
13	A"	942	941	21.25
14	A"	585	584	16.71
15	A"	279	279	9.64

Atom	x (Å)	y (Å)
C1	1.300	1.132
C2	0.000	0.773
S3	-0.699	-0.875
H4	2.117	0.400
H5	1.575	2.194
H6	-0.798	1.530
H7	0.485	-1.564

	C1	C2	S3	H4	H5	H6	H7
C1		1.3485	2.8324	1.0972	1.0966	2.1348	2.8165
C2	1.3485		1.7902	2.1499	2.1211	1.0991	2.3868
S3	2.8324	1.7902		3.0912	3.8193	2.4064	1.3692
H4	1.0972	2.1499	3.0912		1.8735	3.1260	2.5540
H5	1.0966	2.1211	3.8193	1.8735		2.4642	3.9125
H6	2.1348	1.0991	2.4064	3.1260	2.4642		3.3484
H7	2.8165	2.3868	1.3692	2.5540	3.9125	3.3484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.404	C1	C2	H6	121.094
C2	C1	H4	122.724	C2	C1	H5	119.982
C2	S3	H7	97.235	S3	C2	H6	110.502
H4	C1	H5	117.294

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: BLYP/aug-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	0.805
2	C	0.973
3	S	0.184
4	H	-0.648
5	H	-0.535
6	H	-0.734
7	H	-0.045

	x	y	z	Total
	0.705	0.254	0.000	0.749
CHELPG
AIM
ESP

	x	y	z
x	8.563	1.832	-0.000
y	1.832	8.698	-0.001
z	-0.000	-0.001	5.653

<r²>	75.713
(<r²>)^1/2	8.701

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)