CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-553.784990
Energy at 298.15K	-553.790310
HF Energy	-553.784990
Nuclear repulsion energy	200.311799

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3154	5.30
2	A	3187	3151	4.47
3	A	3118	3082	2.72
4	A	3102	3067	4.22
5	A	3099	3063	1.00
6	A	3090	3055	2.59
7	A	1605	1587	61.78
8	A	1595	1577	43.28
9	A	1376	1361	5.42
10	A	1373	1357	8.58
11	A	1262	1247	1.01
12	A	1248	1234	7.01
13	A	1024	1013	15.45
14	A	998	986	9.11
15	A	954	943	29.26
16	A	938	928	41.37
17	A	872	862	40.83
18	A	838	828	46.66
19	A	722	714	16.06
20	A	678	671	5.12
21	A	604	597	15.13
22	A	584	577	20.37
23	A	456	451	0.67
24	A	355	351	0.71
25	A	217	215	0.74
26	A	153	152	4.24
27	A	92	91	1.06

Unscaled Zero Point Vibrational Energy (zpe) 18365.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 18155.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31+G**

A	B	C
0.26700	0.08939	0.06915

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.964	0.007
C2	1.085	0.419	0.321
C3	-1.579	-0.224	-0.010
C4	2.325	0.533	-0.192
C5	-1.895	1.080	-0.134
H6	0.691	1.143	1.046
H7	-2.360	-0.985	0.102
H8	2.981	1.346	0.130
H9	2.720	-0.178	-0.924
H10	-1.144	1.861	-0.280
H11	-2.943	1.389	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7690	1.7687	2.7490	2.8099	2.4403	2.3896	3.7515	2.9557	3.0712	3.7914
C2	1.7690		2.7609	1.3468	3.0869	1.0973	3.7269	2.1191	2.1403	2.7219	4.1650
C3	1.7687	2.7609		3.9810	1.3481	2.8525	1.0960	4.8251	4.3957	2.1470	2.1149
C4	2.7490	1.3468	3.9810		4.2562	2.1390	4.9335	1.0937	1.0939	3.7154	5.3384
C5	2.8099	3.0869	1.3481	4.2562		2.8435	2.1301	4.8909	4.8489	1.0933	1.0932
H6	2.4403	1.0973	2.8525	2.1390	2.8435		3.8376	2.4749	3.1214	2.3751	3.8183
H7	2.3896	3.7269	1.0960	4.9335	2.1301	3.8376		5.8278	5.2454	3.1183	2.4532
H8	3.7515	2.1191	4.8251	1.0937	4.8909	2.4749	5.8278		1.8713	4.1772	5.9291
H9	2.9557	2.1403	4.3957	1.0939	4.8489	3.1214	5.2454	1.8713		4.4160	5.9342
H10	3.0712	2.7219	2.1470	3.7154	1.0933	2.3751	3.1183	4.1772	4.4160		1.8692
H11	3.7914	4.1650	2.1149	5.3384	1.0932	3.8183	2.4532	5.9291	5.9342	1.8692

picture of Divinyl sulfide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	123.272	S1	C2	H6	114.697
S1	C3	C5	128.212	S1	C3	H7	110.862
C2	S1	C3	102.598	C2	C4	H8	120.170
C2	C4	H9	122.211	C3	C5	H10	122.805
C3	C5	H11	119.700	C4	C2	H6	121.804
C5	C3	H7	120.926	H8	C4	H9	117.613
H10	C5	H11	117.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	-0.019
2	C	-0.150
3	C	-0.148
4	C	-0.345
5	C	-0.351
6	H	0.185
7	H	0.182
8	H	0.163
9	H	0.164
10	H	0.158
11	H	0.161

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.071	0.840	0.173	0.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.700	1.624	-0.825
y	1.624	-37.684	1.207
z	-0.825	1.207	-41.635

Traceless
	x	y	z
x	5.960	1.624	-0.825
y	1.624	-0.017	1.207
z	-0.825	1.207	-5.943

Polar
3z²-r²	-11.886
x²-y²	3.984
xy	1.624
xz	-0.825
yz	1.207

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.310	-0.344	-0.540
y	-0.344	10.548	-0.010
z	-0.540	-0.010	7.256

<r²> (average value of r²) Å²

<r²>	169.311
(<r²>)^1/2	13.012

	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)