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	hartrees
Energy at 0K	-474.314620
Energy at 298.15K	-474.318176
HF Energy	-474.314620
Nuclear repulsion energy	90.605776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3143	9.69
2	A'	3135	3118	0.39
3	A'	3080	3063	1.49
4	A'	2374	2361	29.25
5	A'	1617	1608	37.54
6	A'	1441	1433	12.01
7	A'	1295	1288	4.07
8	A'	1072	1066	23.06
9	A'	864	859	8.89
10	A'	599	595	24.03
11	A'	367	365	2.97
12	A"	963	958	33.67
13	A"	883	878	50.08
14	A"	585	582	15.36
15	A"	250	249	26.00

Atom	x (Å)	y (Å)
C1	1.295	1.155
C2	0.000	0.817
S3	-0.698	-0.903
H4	2.101	0.418
H5	1.589	2.207
H6	-0.808	1.549
H7	0.522	-1.564

	C1	C2	S3	H4	H5	H6	H7
C1		1.3379	2.8647	1.0922	1.0924	2.1394	2.8270
C2	1.3379		1.8565	2.1383	2.1113	1.0904	2.4380
S3	2.8647	1.8565		3.0950	3.8607	2.4545	1.3877
H4	1.0922	2.1383	3.0950		1.8605	3.1211	2.5344
H5	1.0924	2.1113	3.8607	1.8605		2.4863	3.9195
H6	2.1394	1.0904	2.4545	3.1211	2.4863		3.3855
H7	2.8270	2.4380	1.3877	2.5344	3.9195	3.3855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	126.718	C1	C2	H6	123.217
C2	C1	H4	122.942	C2	C1	H5	120.284
C2	S3	H7	96.368	S3	C2	H6	110.065
H4	C1	H5	116.774

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: BLYP/3-21G

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	-0.339
2	C	-0.436
3	S	0.115
4	H	0.174
5	H	0.190
6	H	0.218
7	H	0.079

	x	y	z	Total
	1.268	0.523	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	6.611	1.363	0.000
y	1.363	6.700	0.000
z	0.000	0.000	1.817

<r²>	77.000
(<r²>)^1/2	8.775

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)