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	hartrees
Energy at 0K	-476.547259
Energy at 298.15K	-476.550957
HF Energy	-476.547259
Nuclear repulsion energy	93.058808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3147	4.00
2	A'	3201	3077	1.22
3	A'	3170	3048	1.84
4	A'	2709	2605	2.03
5	A'	1685	1620	49.50
6	A'	1403	1349	7.08
7	A'	1290	1241	1.21
8	A'	1074	1033	23.21
9	A'	887	853	4.51
10	A'	717	690	19.42
11	A'	378	364	3.72
12	A"	987	949	22.34
13	A"	877	843	39.04
14	A"	604	581	12.97
15	A"	284	273	17.28

Atom	x (Å)	y (Å)
C1	1.289	1.108
C2	0.000	0.760
S3	-0.693	-0.858
H4	2.095	0.369
H5	1.569	2.163
H6	-0.786	1.522
H7	0.479	-1.539

	C1	C2	S3	H4	H5	H6	H7
C1		1.3348	2.7909	1.0930	1.0917	2.1156	2.7675
C2	1.3348		1.7597	2.1308	2.1045	1.0948	2.3482
S3	2.7909	1.7597		3.0457	3.7733	2.3815	1.3557
H4	1.0930	2.1308	3.0457		1.8690	3.1027	2.5001
H5	1.0917	2.1045	3.7733	1.8690		2.4403	3.8586
H6	2.1156	1.0948	2.3815	3.1027	2.4403		3.3120
H7	2.7675	2.3482	1.3557	2.5001	3.8586	3.3120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.290	C1	C2	H6	120.781
C2	C1	H4	122.408	C2	C1	H5	119.962
C2	S3	H7	96.972	S3	C2	H6	110.929
H4	C1	H5	117.630

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.039
2	C	-0.187
3	S	-0.039
4	H	0.042
5	H	0.054
6	H	0.071
7	H	0.099

	x	y	z	Total
	0.847	0.222	0.000	0.876
CHELPG
AIM
ESP

	x	y	z
x	7.090	1.443	0.000
y	1.443	6.941	0.000
z	0.000	0.000	2.639

<r²>	73.476
(<r²>)^1/2	8.572

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)