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	hartrees
Energy at 0K	-471.423691
Energy at 298.15K	-471.427323
HF Energy	-471.423691
Nuclear repulsion energy	92.268557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3473	0.74
2	A'	3371	3371	0.64
3	A'	3319	3319	18.78
4	A'	2879	2879	24.96
5	A'	1762	1762	27.70
6	A'	1535	1535	9.43
7	A'	1377	1377	0.22
8	A'	1169	1169	17.76
9	A'	997	997	3.07
10	A'	785	785	11.17
11	A'	403	403	2.05
12	A"	1052	1052	10.60
13	A"	860	860	22.30
14	A"	613	613	3.43
15	A"	350	350	11.28

Atom	x (Å)	y (Å)
C1	1.310	1.096
C2	0.000	0.769
S3	-0.708	-0.858
H4	2.109	0.338
H5	1.630	2.149
H6	-0.768	1.562
H7	0.501	-1.506

	C1	C2	S3	H4	H5	H6	H7
C1		1.3504	2.8098	1.1011	1.1001	2.1303	2.7252
C2	1.3504		1.7750	2.1526	2.1358	1.1045	2.3296
S3	2.8098	1.7750		3.0611	3.8096	2.4216	1.3719
H4	1.1011	2.1526	3.0611		1.8725	3.1271	2.4471
H5	1.1001	2.1358	3.8096	1.8725		2.4695	3.8253
H6	2.1303	1.1045	2.4216	3.1271	2.4695		3.3207
H7	2.7252	2.3296	1.3719	2.4471	3.8253	3.3207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.540	C1	C2	H6	120.067
C2	C1	H4	122.496	C2	C1	H5	120.944
C2	S3	H7	94.649	S3	C2	H6	112.392
H4	C1	H5	116.560

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B97D3/STO-3G

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	-0.182
2	C	-0.173
3	S	0.143
4	H	0.061
5	H	0.071
6	H	0.078
7	H	0.002

	x	y	z	Total
	0.236	-0.422	0.000	0.484
CHELPG
AIM
ESP

	x	y	z
x	3.957	0.873	0.000
y	0.873	4.030	0.000
z	0.000	0.000	0.543

<r²>	72.879
(<r²>)^1/2	8.537

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)