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	hartrees
Energy at 0K	-474.263470
Energy at 298.15K	-474.267229
HF Energy	-474.263470
Nuclear repulsion energy	93.421762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3138	5.60
2	A'	3205	3076	1.57
3	A'	3180	3052	1.60
4	A'	2721	2612	6.65
5	A'	1683	1616	36.10
6	A'	1486	1426	7.78
7	A'	1354	1300	0.26
8	A'	1135	1089	26.90
9	A'	945	907	8.89
10	A'	714	686	17.03
11	A'	401	385	3.63
12	A"	1022	981	23.72
13	A"	939	901	74.28
14	A"	625	600	18.52
15	A"	277	266	21.47

Atom	x (Å)	y (Å)
C1	1.289	1.093
C2	0.000	0.761
S3	-0.694	-0.851
H4	2.082	0.352
H5	1.588	2.136
H6	-0.771	1.527
H7	0.473	-1.523

	C1	C2	S3	H4	H5	H6	H7
C1		1.3315	2.7780	1.0859	1.0846	2.1056	2.7408
C2	1.3315		1.7556	2.1223	2.1008	1.0870	2.3325
S3	2.7780	1.7556		3.0262	3.7596	2.3799	1.3466
H4	1.0859	2.1223	3.0262		1.8515	3.0862	2.4708
H5	1.0846	2.1008	3.7596	1.8515		2.4366	3.8252
H6	2.1056	1.0870	2.3799	3.0862	2.4366		3.2942
H7	2.7408	2.3325	1.3466	2.4708	3.8252	3.2942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.748	C1	C2	H6	120.725
C2	C1	H4	122.464	C2	C1	H5	120.453
C2	S3	H7	96.621	S3	C2	H6	111.527
H4	C1	H5	117.083

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HSEh1PBE/3-21G*

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	-0.433
2	C	-0.424
3	S	0.026
4	H	0.209
5	H	0.227
6	H	0.253
7	H	0.142

	x	y	z	Total
	1.025	0.345	0.000	1.082
CHELPG
AIM
ESP

	x	y	z
x	6.564	1.347	0.000
y	1.347	6.263	0.000
z	0.000	0.000	2.122

<r²>	73.081
(<r²>)^1/2	8.549

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)