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	hartrees
Energy at 0K	-476.723586
Energy at 298.15K	-476.727269
HF Energy	-476.723586
Nuclear repulsion energy	92.878214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3143	4.95
2	A'	3186	3074	1.44
3	A'	3156	3045	2.12
4	A'	2689	2595	2.71
5	A'	1671	1612	49.54
6	A'	1402	1353	7.23
7	A'	1288	1243	1.21
8	A'	1071	1033	22.90
9	A'	884	853	4.35
10	A'	706	682	19.81
11	A'	376	363	3.55
12	A"	982	948	22.38
13	A"	871	840	37.99
14	A"	600	579	12.76
15	A"	283	273	16.89

Atom	x (Å)	y (Å)
C1	1.289	1.113
C2	0.000	0.762
S3	-0.693	-0.861
H4	2.099	0.379
H5	1.566	2.170
H6	-0.789	1.521
H7	0.479	-1.544

	C1	C2	S3	H4	H5	H6	H7
C1		1.3365	2.7979	1.0933	1.0921	2.1177	2.7783
C2	1.3365		1.7644	2.1338	2.1062	1.0951	2.3550
S3	2.7979	1.7644		3.0553	3.7803	2.3842	1.3571
H4	1.0933	2.1338	3.0553		1.8686	3.1056	2.5144
H5	1.0921	2.1062	3.7803	1.8686		2.4425	3.8698
H6	2.1177	1.0951	2.3842	3.1056	2.4425		3.3174
H7	2.7783	2.3550	1.3571	2.5144	3.8698	3.3174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.397	C1	C2	H6	120.805
C2	C1	H4	122.532	C2	C1	H5	119.944
C2	S3	H7	97.095	S3	C2	H6	110.798
H4	C1	H5	117.524

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3PW91/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	-0.183
3	S	-0.040
4	H	0.041
5	H	0.053
6	H	0.070
7	H	0.097

	x	y	z	Total
	0.837	0.215	0.000	0.865
CHELPG
AIM
ESP

	x	y	z
x	7.105	1.463	0.000
y	1.463	6.989	0.000
z	0.000	0.000	2.636

<r²>	73.703
(<r²>)^1/2	8.585

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)