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	hartrees
Energy at 0K	-476.782502
Energy at 298.15K	-476.786157
HF Energy	-476.782502
Nuclear repulsion energy	92.744824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3134	10.43
2	A'	3119	3074	2.52
3	A'	3092	3048	4.08
4	A'	2617	2580	6.76
5	A'	1612	1589	56.25
6	A'	1403	1383	10.58
7	A'	1288	1270	0.85
8	A'	1063	1048	25.77
9	A'	881	868	5.26
10	A'	671	661	22.57
11	A'	378	372	3.50
12	A"	959	945	26.27
13	A"	842	830	45.11
14	A"	587	579	18.70
15	A"	289	285	13.58

Atom	x (Å)	y (Å)
C1	1.289	1.119
C2	0.000	0.767
S3	-0.693	-0.866
H4	2.096	0.391
H5	1.565	2.170
H6	-0.788	1.518
H7	0.482	-1.540

	C1	C2	S3	H4	H5	H6	H7
C1		1.3358	2.8049	1.0876	1.0866	2.1143	2.7787
C2	1.3358		1.7738	2.1297	2.1021	1.0887	2.3567
S3	2.8049	1.7738		3.0593	3.7837	2.3863	1.3549
H4	1.0876	2.1297	3.0593		1.8566	3.0965	2.5165
H5	1.0866	2.1021	3.7837	1.8566		2.4415	3.8647
H6	2.1143	1.0887	2.3863	3.0965	2.4415		3.3116
H7	2.7787	2.3567	1.3549	2.5165	3.8647	3.3116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.290	C1	C2	H6	121.050
C2	C1	H4	122.664	C2	C1	H5	120.048
C2	S3	H7	96.835	S3	C2	H6	110.660
H4	C1	H5	117.287

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B97D3/TZVP

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	-0.263
2	C	-0.153
3	S	-0.054
4	H	0.112
5	H	0.115
6	H	0.157
7	H	0.086

	x	y	z	Total
	0.826	0.217	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	7.651	1.728	0.000
y	1.728	7.464	0.000
z	0.000	0.000	3.700

<r²>	74.189
(<r²>)^1/2	8.613

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)