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	hartrees
Energy at 0K	-23.213406
Energy at 298.15K	-23.217196
HF Energy	-23.213406
Nuclear repulsion energy	35.429215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3070	19.76
2	A'	3353	3029	5.02
3	A'	3306	2986	6.31
4	A'	2863	2586	6.38
5	A'	1786	1614	40.44
6	A'	1544	1395	10.41
7	A'	1408	1272	2.45
8	A'	1173	1060	31.46
9	A'	973	879	7.85
10	A'	751	678	17.14
11	A'	402	363	4.20
12	A"	1094	988	24.76
13	A"	1019	920	66.67
14	A"	651	588	16.57
15	A"	245	221	19.10

Atom	x (Å)	y (Å)
C1	1.282	1.113
C2	0.000	0.774
S3	-0.689	-0.865
H4	2.078	0.387
H5	1.564	2.153
H6	-0.770	1.528
H7	0.461	-1.546

	C1	C2	S3	H4	H5	H6	H7
C1		1.3258	2.7923	1.0782	1.0772	2.0931	2.7831
C2	1.3258		1.7777	2.1139	2.0852	1.0779	2.3654
S3	2.7923	1.7777		3.0371	3.7661	2.3946	1.3368
H4	1.0782	2.1139	3.0371		1.8395	3.0683	2.5200
H5	1.0772	2.0852	3.7661	1.8395		2.4160	3.8599
H6	2.0931	1.0779	2.3946	3.0683	2.4160		3.3117
H7	2.7831	2.3654	1.3368	2.5200	3.8599	3.3117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.639	C1	C2	H6	120.745
C2	C1	H4	122.792	C2	C1	H5	120.033
C2	S3	H7	97.834	S3	C2	H6	111.616
H4	C1	H5	117.175

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HF/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	-0.457
2	C	-0.116
3	S	-0.146
4	H	0.187
5	H	0.187
6	H	0.221
7	H	0.124

	x	y	z	Total
	1.098	0.496	0.000	1.204
CHELPG
AIM
ESP

	x	y	z
x	7.321	1.494	0.000
y	1.494	6.624	0.000
z	0.000	0.000	3.456

<r²>	54.247
(<r²>)^1/2	7.365

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)