CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-235.580233
Energy at 298.15K	-235.592656
HF Energy	-235.290387
Nuclear repulsion energy	227.995497

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3279	19.76
2	A	3191	3191	5.18
3	A	3176	3176	26.88
4	A	3159	3159	38.47
5	A	3155	3155	54.90
6	A	3121	3121	55.30
7	A	3103	3103	1.33
8	A	3092	3092	4.44
9	A	3078	3078	35.38
10	A	3068	3068	62.46
11	A	3059	3059	3.70
12	A	3051	3051	12.75
13	A	1734	1734	8.18
14	A	1548	1548	3.29
15	A	1538	1538	5.36
16	A	1536	1536	0.90
17	A	1524	1524	0.41
18	A	1517	1517	1.73
19	A	1484	1484	0.70
20	A	1449	1449	1.35
21	A	1429	1429	0.79
22	A	1380	1380	0.79
23	A	1356	1356	0.53
24	A	1342	1342	0.14
25	A	1335	1335	0.50
26	A	1291	1291	5.12
27	A	1271	1271	0.05
28	A	1219	1219	0.28
29	A	1145	1145	2.06
30	A	1085	1085	0.15
31	A	1067	1067	5.95
32	A	1043	1043	0.21
33	A	1042	1042	10.37
34	A	958	958	1.17
35	A	941	941	20.29
36	A	939	939	15.14
37	A	918	918	1.31
38	A	809	809	0.75
39	A	746	746	2.67
40	A	655	655	8.21
41	A	462	462	1.09
42	A	361	361	0.07
43	A	359	359	0.38
44	A	253	253	0.00
45	A	177	177	0.02
46	A	129	129	0.05
47	A	92	92	0.02
48	A	74	74	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36868.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36868.3 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 B2PLYP=FULL/6-31G**

A	B	C
0.45102	0.04155	0.04080

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.077	-0.175	-0.443
C2	2.036	-0.206	0.392
C3	0.773	0.588	0.226
C4	-0.472	-0.299	0.091
C5	-1.769	0.501	-0.035
C6	-3.007	-0.386	-0.167
H7	3.078	0.460	-1.321
H8	3.960	-0.779	-0.276
H9	2.077	-0.860	1.260
H10	0.641	1.247	1.093
H11	0.861	1.237	-0.651
H12	-0.355	-0.949	-0.782
H13	-0.540	-0.963	0.960
H14	-1.877	1.153	0.839
H15	-1.700	1.165	-0.904
H16	-3.917	0.210	-0.257
H17	-2.938	-1.026	-1.049
H18	-3.118	-1.035	0.704

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3342	2.5170	3.5913	4.9102	6.0933	1.0843	1.0826	2.0905	3.2115	2.6359	3.5341	3.9583	5.2860	4.9825	7.0066	6.1050	6.3586
C2	1.3342		1.5009	2.5282	3.8943	5.0767	2.1130	2.1150	1.0881	2.1333	2.1334	2.7652	2.7442	4.1662	4.1853	6.0026	5.2433	5.2298
C3	2.5170	1.5009		1.5350	2.5577	3.9230	2.7790	3.5032	2.2058	1.0970	1.0945	2.1566	2.1607	2.7780	2.7798	4.7301	4.2434	4.2434
C4	3.5913	2.5282	1.5350		1.5290	2.5487	3.8958	4.4732	2.8603	2.1526	2.1644	1.0950	1.0961	2.1534	2.1535	3.4990	2.8123	2.8139
C5	4.9102	3.8943	2.5577	1.5290		1.5276	5.0155	5.8754	4.2808	2.7641	2.7996	2.1589	2.1556	1.0952	1.0951	2.1782	2.1737	2.1737
C6	6.0933	5.0767	3.9230	2.5487	1.5276		6.2507	6.9783	5.3012	4.1903	4.2215	2.7798	2.7730	2.1573	2.1569	1.0915	1.0924	1.0924
H7	1.0843	2.1130	2.7790	3.8958	5.0155	6.2507		1.8456	3.0679	3.5194	2.4432	3.7498	4.5078	5.4493	4.8478	7.0798	6.2030	6.6882
H8	1.0826	2.1150	3.5032	4.4732	5.8754	6.9783	1.8456		2.4314	4.1220	3.7159	4.3477	4.6698	6.2479	6.0171	7.9384	6.9457	7.1500
H9	2.0905	1.0881	2.2058	2.8603	4.2808	5.3012	3.0679	2.4314		2.5557	3.0870	3.1771	2.6356	4.4564	4.8008	6.2746	5.5238	5.2274
H10	3.2115	2.1333	1.0970	2.1526	2.7641	4.1903	3.5194	4.1220	2.5557		1.7574	3.0545	2.5097	2.5324	3.0778	4.8654	4.7504	4.4150
H11	2.6359	2.1334	1.0945	2.1644	2.7996	4.2215	2.4432	3.7159	3.0870	1.7574		2.5040	3.0652	3.1175	2.5741	4.9023	4.4393	4.7778
H12	3.5341	2.7652	2.1566	1.0950	2.1589	2.7798	3.7498	4.3477	3.1771	3.0545	2.5040		1.7524	3.0592	2.5079	3.7822	2.5982	3.1390
H13	3.9583	2.7442	2.1607	1.0961	2.1556	2.7730	4.5078	4.6698	2.6356	2.5097	3.0652	1.7524		2.5058	3.0573	3.7766	3.1297	2.5921
H14	5.2860	4.1662	2.7780	2.1534	1.0952	2.1573	5.4493	6.2479	4.4564	2.5324	3.1175	3.0592	2.5058		1.7511	2.5001	3.0719	2.5190
H15	4.9825	4.1853	2.7798	2.1535	1.0951	2.1569	4.8478	6.0171	4.8008	3.0778	2.5741	2.5079	3.0573	1.7511		2.4985	2.5201	3.0716
H16	7.0066	6.0026	4.7301	3.4990	2.1782	1.0915	7.0798	7.9384	6.2746	4.8654	4.9023	3.7822	3.7766	2.5001	2.4985		1.7642	1.7642
H17	6.1050	5.2433	4.2434	2.8123	2.1737	1.0924	6.2030	6.9457	5.5238	4.7504	4.4393	2.5982	3.1297	3.0719	2.5201	1.7642		1.7631
H18	6.3586	5.2298	4.2434	2.8139	2.1737	1.0924	6.6882	7.1500	5.2274	4.4150	4.7778	3.1390	2.5921	2.5190	3.0716	1.7642	1.7631

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.085	C1	C2	H9	118.968
C2	C1	H7	121.430	C2	C1	H8	121.770
C2	C3	C4	112.764	C2	C3	H10	109.420
C2	C3	H11	109.575	C3	C2	H9	115.942
C3	C4	C5	113.187	C3	C4	H12	109.018
C3	C4	H13	109.276	C4	C3	H10	108.598
C4	C3	H11	109.662	C4	C5	C6	112.990
C4	C5	H14	109.172	C4	C5	H15	109.183
C5	C4	H12	109.612	C5	C4	H13	109.296
C5	C6	H16	111.452	C5	C6	H17	111.039
C5	C6	H18	111.035	C6	C5	H14	109.563
C6	C5	H15	109.545	H7	C1	H8	116.800
H10	C3	H11	106.630	H12	C4	H13	106.214
H14	C5	H15	106.159	H16	C6	H17	107.773
H16	C6	H18	107.769	H17	C6	H18	107.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: B2PLYP=FULL/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 (hex-1-ene)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)