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	hartrees
Energy at 0K	-476.823872
Energy at 298.15K	-476.827551
HF Energy	-476.823872
Nuclear repulsion energy	93.004751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3107	14.96
2	A'	3172	3055	3.33
3	A'	3138	3022	6.08
4	A'	2633	2536	9.16
5	A'	1655	1595	47.47
6	A'	1443	1390	10.60
7	A'	1322	1274	0.83
8	A'	1095	1054	30.77
9	A'	903	870	6.36
10	A'	693	667	21.44
11	A'	372	358	4.17
12	A"	990	953	29.39
13	A"	867	835	48.40
14	A"	599	577	18.19
15	A"	286	276	19.57

Atom	x (Å)	y (Å)
C1	1.287	1.115
C2	0.000	0.763
S3	-0.692	-0.862
H4	2.094	0.389
H5	1.563	2.164
H6	-0.784	1.515
H7	0.478	-1.539

	C1	C2	S3	H4	H5	H6	H7
C1		1.3339	2.7971	1.0857	1.0845	2.1088	2.7740
C2	1.3339		1.7666	2.1275	2.0986	1.0859	2.3509
S3	2.7971	1.7666		3.0546	3.7737	2.3788	1.3512
H4	1.0857	2.1275	3.0546		1.8521	3.0905	2.5161
H5	1.0845	2.0986	3.7737	1.8521		2.4349	3.8580
H6	2.1088	1.0859	2.3788	3.0905	2.4349		3.3037
H7	2.7740	2.3509	1.3512	2.5161	3.8580	3.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.345	C1	C2	H6	120.917
C2	C1	H4	122.786	C2	C1	H5	120.050
C2	S3	H7	96.977	S3	C2	H6	110.737
H4	C1	H5	117.164

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: TPSSh/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	-0.425
2	C	-0.339
3	S	-0.048
4	H	0.202
5	H	0.214
6	H	0.238
7	H	0.160

	x	y	z	Total
	0.979	0.319	0.000	1.029
CHELPG
AIM
ESP

	x	y	z
x	7.258	1.640	0.000
y	1.640	7.049	0.000
z	0.000	0.000	2.896

<r²>	73.909
(<r²>)^1/2	8.597

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)