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	hartrees
Energy at 0K	-23.777515
Energy at 298.15K	-23.781130
HF Energy	-23.777515
Nuclear repulsion energy	34.583258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3129	22.20
2	A'	3166	3086	3.06
3	A'	3105	3026	4.05
4	A'	2482	2419	25.91
5	A'	1622	1581	49.69
6	A'	1428	1391	12.68
7	A'	1300	1267	3.08
8	A'	1070	1043	29.58
9	A'	864	842	8.00
10	A'	648	632	21.05
11	A'	368	359	3.28
12	A"	982	957	45.15
13	A"	908	885	64.88
14	A"	594	579	19.54
15	A"	248	241	24.27

Atom	x (Å)	y (Å)
C1	1.306	1.155
C2	0.000	0.806
S3	-0.703	-0.897
H4	2.114	0.426
H5	1.587	2.207
H6	-0.799	1.544
H7	0.507	-1.586

	C1	C2	S3	H4	H5	H6	H7
C1		1.3517	2.8716	1.0887	1.0884	2.1405	2.8552
C2	1.3517		1.8426	2.1481	2.1163	1.0879	2.4452
S3	2.8716	1.8426		3.1122	3.8568	2.4435	1.3920
H4	1.0887	2.1481	3.1122		1.8573	3.1206	2.5751
H5	1.0884	2.1163	3.8568	1.8573		2.4758	3.9433
H6	2.1405	1.0879	2.4435	3.1206	2.4758		3.3918
H7	2.8552	2.4452	1.3920	2.5751	3.9433	3.3918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.383	C1	C2	H6	122.299
C2	C1	H4	122.982	C2	C1	H5	119.912
C2	S3	H7	97.238	S3	C2	H6	110.318
H4	C1	H5	117.105

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/CEP-121G

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	-0.281
2	C	-0.296
3	S	0.073
4	H	0.134
5	H	0.137
6	H	0.178
7	H	0.056

	x	y	z	Total
	1.223	0.496	0.000	1.319
CHELPG
AIM
ESP

	x	y	z
x	7.508	1.613	0.000
y	1.613	7.323	0.000
z	0.000	0.000	3.019

<r²>	56.392
(<r²>)^1/2	7.509

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)