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	hartrees
Energy at 0K	-476.746587
Energy at 298.15K	-476.750275
HF Energy	-476.746587
Nuclear repulsion energy	93.213328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3118	7.20
2	A'	3177	3060	1.95
3	A'	3147	3031	2.58
4	A'	2691	2592	2.89
5	A'	1664	1602	52.80
6	A'	1421	1369	8.79
7	A'	1308	1259	0.96
8	A'	1081	1041	29.90
9	A'	896	863	6.32
10	A'	700	674	21.55
11	A'	377	363	3.99
12	A"	990	954	26.55
13	A"	884	852	49.28
14	A"	603	581	18.37
15	A"	276	266	18.42

Atom	x (Å)	y (Å)
C1	1.282	1.114
C2	0.000	0.761
S3	-0.689	-0.861
H4	2.090	0.389
H5	1.556	2.163
H6	-0.785	1.512
H7	0.477	-1.538

	C1	C2	S3	H4	H5	H6	H7
C1		1.3297	2.7902	1.0851	1.0840	2.1049	2.7712
C2	1.3297		1.7622	2.1225	2.0940	1.0862	2.3478
S3	2.7902	1.7622		3.0470	3.7658	2.3747	1.3483
H4	1.0851	2.1225	3.0470		1.8524	3.0860	2.5128
H5	1.0840	2.0940	3.7658	1.8524		2.4293	3.8546
H6	2.1049	1.0862	2.3747	3.0860	2.4293		3.3004
H7	2.7712	2.3478	1.3483	2.5128	3.8546	3.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.407	C1	C2	H6	120.881
C2	C1	H4	122.708	C2	C1	H5	120.002
C2	S3	H7	97.117	S3	C2	H6	110.712
H4	C1	H5	117.291

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3PW91/6-311G**

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	0.038
4	H	0.119
5	H	0.132
6	H	0.163
7	H	0.086

	x	y	z	Total
	0.946	0.289	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	7.299	1.622	0.000
y	1.622	7.080	0.000
z	0.000	0.000	3.027

<r²>	73.594
(<r²>)^1/2	8.579

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)