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	hartrees
Energy at 0K	-474.383493
Energy at 298.15K	-474.387133
HF Energy	-474.383493
Nuclear repulsion energy	91.433723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3131	7.17
2	A'	3219	3106	0.71
3	A'	3161	3050	1.06
4	A'	2471	2384	24.20
5	A'	1679	1621	35.31
6	A'	1482	1430	10.43
7	A'	1332	1285	4.34
8	A'	1107	1068	23.93
9	A'	894	863	10.67
10	A'	630	608	22.58
11	A'	381	368	3.52
12	A"	1009	974	28.30
13	A"	945	912	62.56
14	A"	612	591	16.35
15	A"	247	238	28.78

Atom	x (Å)	y (Å)
C1	1.285	1.141
C2	0.000	0.809
S3	-0.693	-0.892
H4	2.083	0.405
H5	1.583	2.184
H6	-0.797	1.543
H7	0.510	-1.556

	C1	C2	S3	H4	H5	H6	H7
C1		1.3272	2.8367	1.0852	1.0850	2.1204	2.8062
C2	1.3272		1.8373	2.1216	2.0967	1.0831	2.4199
S3	2.8367	1.8373		3.0640	3.8269	2.4374	1.3744
H4	1.0852	2.1216	3.0640		1.8479	3.0962	2.5139
H5	1.0850	2.0967	3.8269	1.8479		2.4647	3.8912
H6	2.1204	1.0831	2.4374	3.0962	2.4647		3.3635
H7	2.8062	2.4199	1.3744	2.5139	3.8912	3.3635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	126.633	C1	C2	H6	122.894
C2	C1	H4	122.840	C2	C1	H5	120.408
C2	S3	H7	96.726	S3	C2	H6	110.473
H4	C1	H5	116.752

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/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	-0.365
2	C	-0.476
3	S	0.127
4	H	0.190
5	H	0.206
6	H	0.237
7	H	0.081

	x	y	z	Total
	1.352	0.580	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	6.488	1.269	0.000
y	1.269	6.452	0.000
z	0.000	0.000	1.797

<r²>	75.885
(<r²>)^1/2	8.711

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)