CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.764943
Energy at 298.15K	-235.777268
HF Energy	-235.764943
Nuclear repulsion energy	230.313230

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3020	62.66
2	A	3138	3002	0.00
3	A	3131	2996	72.60
4	A	3105	2970	3.56
5	A	3055	2923	0.33
6	A	3035	2904	5.83
7	A	1754	1678	0.89
8	A	1534	1467	9.41
9	A	1523	1457	3.64
10	A	1513	1448	0.44
11	A	1432	1370	0.18
12	A	1361	1302	0.40
13	A	1318	1261	0.03
14	A	1287	1232	0.19
15	A	1099	1052	0.86
16	A	1082	1035	1.53
17	A	1034	989	0.05
18	A	1011	967	1.08
19	A	858	821	1.94
20	A	786	752	0.76
21	A	515	492	0.38
22	A	306	293	0.00
23	A	207	198	0.00
24	A	197	188	0.04
25	A	62	60	0.01
26	B	3138	3003	80.64
27	B	3134	2998	2.28
28	B	3128	2993	2.48
29	B	3094	2960	7.36
30	B	3055	2922	73.00
31	B	3034	2903	50.64
32	B	1532	1465	2.74
33	B	1523	1457	8.72
34	B	1503	1438	1.22
35	B	1456	1393	4.62
36	B	1430	1368	2.52
37	B	1341	1283	12.92
38	B	1298	1241	0.44
39	B	1188	1136	0.20
40	B	1105	1058	6.11
41	B	1052	1007	3.74
42	B	923	883	8.11
43	B	818	783	5.50
44	B	760	727	30.04
45	B	567	543	6.83
46	B	359	343	0.95
47	B	241	230	0.04
48	B	54	52	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36615.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35029.6 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 B3PW91/6-31G*

A	B	C
0.29365	0.04973	0.04744

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.669	0.841
C2	-0.005	-0.669	0.841
C3	-0.005	1.599	-0.338
C4	0.005	-1.599	-0.338
C5	-1.247	2.499	-0.361
C6	1.247	-2.499	-0.361
H7	0.002	1.170	1.812
H8	-0.002	-1.170	1.812
H9	0.063	1.042	-1.278
H10	-0.063	-1.042	-1.278
H11	0.891	2.237	-0.295
H12	-0.891	-2.237	-0.295
H13	-1.209	3.203	-1.200
H14	-2.160	1.902	-0.457
H15	-1.329	3.084	0.563
H16	1.209	-3.203	-1.200
H17	2.160	-1.902	-0.457
H18	1.329	-3.084	0.563

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3384	1.5017	2.5565	2.5218	3.6089	1.0922	2.0794	2.1529	2.7248	2.1293	3.2463	3.4730	2.8096	2.7728	4.5401	3.5978	3.9898
C2	1.3384		2.5565	1.5017	3.6089	2.5218	2.0794	1.0922	2.7248	2.1529	3.2463	2.1293	4.5401	3.5978	3.9898	3.4730	2.8096	2.7728
C3	1.5017	2.5565		3.1986	1.5335	4.2850	2.1921	3.5055	1.0956	2.8042	1.1005	3.9375	2.1833	2.1801	2.1836	5.0280	4.1186	4.9522
C4	2.5565	1.5017	3.1986		4.2850	1.5335	3.5055	2.1921	2.8042	1.0956	3.9375	1.1005	5.0280	4.1186	4.9522	2.1833	2.1801	2.1836
C5	2.5218	3.6089	1.5335	4.2850		5.5850	2.8367	4.4420	2.1630	3.8443	2.1548	4.7495	1.0961	1.0956	1.0966	6.2647	5.5665	6.2174
C6	3.6089	2.5218	4.2850	1.5335	5.5850		4.4420	2.8367	3.8443	2.1630	4.7495	2.1548	6.2647	5.5665	6.2174	1.0961	1.0956	1.0966
H7	1.0922	2.0794	2.1921	3.5055	2.8367	4.4420		2.3395	3.0936	3.8007	2.5236	4.1037	3.8306	3.2185	2.6450	5.4455	4.3870	4.6280
H8	2.0794	1.0922	3.5055	2.1921	4.4420	2.8367	2.3395		3.8007	3.0936	4.1037	2.5236	5.4455	4.3870	4.6280	3.8306	3.2185	2.6450
H9	2.1529	2.7248	1.0956	2.8042	2.1630	3.8443	3.0936	3.8007		2.0873	1.7555	3.5534	2.5091	2.5215	3.0817	4.3976	3.7070	4.6920
H10	2.7248	2.1529	2.8042	1.0956	3.8443	2.1630	3.8007	3.0936	2.0873		3.5534	1.7555	4.3976	3.7070	4.6920	2.5091	2.5215	3.0817
H11	2.1293	3.2463	1.1005	3.9375	2.1548	4.7495	2.5236	4.1037	1.7555	3.5534		4.8157	2.4830	3.0742	2.5262	5.5239	4.3323	5.4074
H12	3.2463	2.1293	3.9375	1.1005	4.7495	2.1548	4.1037	2.5236	3.5534	1.7555	4.8157		5.5239	4.3323	5.4074	2.4830	3.0742	2.5262
H13	3.4730	4.5401	2.1833	5.0280	1.0961	6.2647	3.8306	5.4455	2.5091	4.3976	2.4830	5.5239		1.7747	1.7708	6.8474	6.1621	7.0056
H14	2.8096	3.5978	2.1801	4.1186	1.0956	5.5665	3.2185	4.3870	2.5215	3.7070	3.0742	4.3323	1.7747		1.7686	6.1621	5.7571	6.1708
H15	2.7728	3.9898	2.1836	4.9522	1.0966	6.2174	2.6450	4.6280	3.0817	4.6920	2.5262	5.4074	1.7708	1.7686		7.0056	6.1708	6.7165
H16	4.5401	3.4730	5.0280	2.1833	6.2647	1.0961	5.4455	3.8306	4.3976	2.5091	5.5239	2.4830	6.8474	6.1621	7.0056		1.7747	1.7708
H17	3.5978	2.8096	4.1186	2.1801	5.5665	1.0956	4.3870	3.2185	3.7070	2.5215	4.3323	3.0742	6.1621	5.7571	6.1708	1.7747		1.7686
H18	3.9898	2.7728	4.9522	2.1836	6.2174	1.0966	4.6280	2.6450	4.6920	3.0817	5.4074	2.5262	7.0056	6.1708	6.7165	1.7708	1.7686

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.267	C1	C2	H8	117.274
C1	C3	C5	112.367	C1	C3	H9	111.007
C1	C3	H11	108.848	C2	C1	C3	128.267
C2	C1	H7	117.274	C2	C4	C6	112.367
C2	C4	H10	111.007	C2	C4	H12	108.848
C3	C1	H7	114.449	C3	C5	H13	111.164
C3	C5	H14	110.939	C3	C5	H15	111.155
C4	C2	H8	114.449	C4	C6	H16	111.164
C4	C6	H17	110.939	C4	C6	H18	111.155
C5	C3	H9	109.589	C5	C3	H11	108.667
C6	C4	H10	109.589	C6	C4	H12	108.667
H9	C3	H11	106.140	H10	C4	H12	106.140
H13	C5	H14	108.144	H13	C5	H15	107.721
H14	C5	H15	107.562	H16	C6	H17	108.144
H16	C6	H18	107.721	H17	C6	H18	107.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.356
4	C	-0.356
5	C	-0.506
6	C	-0.506
7	H	0.145
8	H	0.145
9	H	0.166
10	H	0.166
11	H	0.169
12	H	0.169
13	H	0.166
14	H	0.174
15	H	0.166
16	H	0.166
17	H	0.174
18	H	0.166

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

	x	y	z	Total
	0.000	0.000	-0.201	0.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.854	0.446	0.000
y	0.446	-37.819	0.000
z	0.000	0.000	-38.440

Traceless
	x	y	z
x	-2.724	0.446	0.000
y	0.446	1.828	0.000
z	0.000	0.000	0.896

Polar
3z²-r²	1.793
x²-y²	-3.035
xy	0.446
xz	0.000
yz	0.000

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

	x	y	z
x	7.549	-0.886	0.000
y	-0.886	12.824	0.000
z	0.000	0.000	8.715

<r²> (average value of r²) Å²

<r²>	258.475
(<r²>)^1/2	16.077

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B3PW91/6-31G*

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. 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 C6H12 ((Z)-hex-3-ene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)