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	hartrees
Energy at 0K	-476.667863
Energy at 298.15K	-476.671413
HF Energy	-476.667863
Nuclear repulsion energy	90.424763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3150	16.98
2	A'	3143	3119	1.30
3	A'	3087	3064	2.71
4	A'	2414	2395	41.78
5	A'	1618	1606	41.10
6	A'	1424	1413	11.34
7	A'	1293	1284	3.52
8	A'	1059	1051	24.24
9	A'	846	839	8.44
10	A'	613	608	23.48
11	A'	365	363	3.07
12	A"	962	954	34.37
13	A"	882	875	45.73
14	A"	585	580	13.75
15	A"	253	251	25.39

Atom	x (Å)	y (Å)
C1	1.298	1.165
C2	0.000	0.811
S3	-0.699	-0.905
H4	2.116	0.441
H5	1.579	2.222
H6	-0.814	1.540
H7	0.518	-1.583

	C1	C2	S3	H4	H5	H6	H7
C1		1.3450	2.8760	1.0935	1.0935	2.1441	2.8571
C2	1.3450		1.8529	2.1487	2.1172	1.0924	2.4497
S3	2.8760	1.8529		3.1205	3.8684	2.4476	1.3930
H4	1.0935	2.1487	3.1205		1.8607	3.1295	2.5793
H5	1.0935	2.1172	3.8684	1.8607		2.4875	3.9505
H6	2.1441	1.0924	2.4476	3.1295	2.4875		3.3952
H7	2.8571	2.4497	1.3930	2.5793	3.9505	3.3952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.429	C1	C2	H6	122.872
C2	C1	H4	123.232	C2	C1	H5	120.163
C2	S3	H7	96.984	S3	C2	H6	109.698
H4	C1	H5	116.605

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: BLYP/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	-0.232
2	C	-0.305
3	S	0.088
4	H	0.115
5	H	0.127
6	H	0.153
7	H	0.053

	x	y	z	Total
	1.240	0.543	0.000	1.354
CHELPG
AIM
ESP

	x	y	z
x	6.925	1.462	0.000
y	1.462	7.016	0.000
z	0.000	0.000	2.288

<r²>	77.319
(<r²>)^1/2	8.793

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)