CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.723296
Energy at 298.15K	-235.735735
HF Energy	-235.358728
Nuclear repulsion energy	228.744075

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3097	16.72
2	A	3160	3020	4.44
3	A	3146	3007	23.58
4	A	3119	2981	38.74
5	A	3114	2976	57.97
6	A	3086	2949	44.81
7	A	3068	2932	3.70
8	A	3054	2919	17.55
9	A	3051	2916	31.95
10	A	3042	2908	50.79
11	A	3033	2899	3.68
12	A	3026	2892	10.29
13	A	1709	1633	13.47
14	A	1527	1459	6.82
15	A	1517	1450	6.69
16	A	1514	1447	1.55
17	A	1502	1436	0.57
18	A	1495	1429	2.40
19	A	1469	1404	1.17
20	A	1426	1363	2.38
21	A	1406	1344	0.60
22	A	1365	1305	0.57
23	A	1345	1286	0.59
24	A	1334	1275	0.14
25	A	1323	1265	0.34
26	A	1284	1227	2.38
27	A	1260	1204	0.07
28	A	1208	1155	0.28
29	A	1137	1087	2.23
30	A	1078	1030	0.16
31	A	1060	1013	7.45
32	A	1039	993	11.13
33	A	1035	990	0.20
34	A	958	915	26.17
35	A	949	907	15.42
36	A	934	893	1.15
37	A	911	871	1.14
38	A	804	769	0.91
39	A	743	710	2.79
40	A	658	629	10.53
41	A	460	440	1.17
42	A	360	344	0.10
43	A	357	341	0.50
44	A	249	238	0.00
45	A	176	169	0.03
46	A	127	122	0.05
47	A	90	86	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36510.2 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 34896.4 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/cc-pVTZ

A	B	C
0.45452	0.04181	0.04105

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.068	-0.175	-0.440
C2	2.030	-0.204	0.389
C3	0.771	0.586	0.223
C4	-0.471	-0.298	0.090
C5	-1.764	0.500	-0.034
C6	-2.997	-0.385	-0.166
H7	3.069	0.457	-1.317
H8	3.946	-0.779	-0.267
H9	2.071	-0.854	1.256
H10	0.639	1.242	1.088
H11	0.858	1.232	-0.652
H12	-0.356	-0.945	-0.782
H13	-0.537	-0.960	0.956
H14	-1.869	1.148	0.838
H15	-1.695	1.162	-0.899
H16	-3.906	0.208	-0.254
H17	-2.928	-1.022	-1.046
H18	-3.107	-1.034	0.703

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3285	2.5085	3.5802	4.8952	6.0746	1.0811	1.0792	2.0804	3.1998	2.6281	3.5259	3.9441	5.2687	4.9681	6.9864	6.0858	6.3373
C2	1.3285		1.4954	2.5205	3.8814	5.0606	2.1038	2.1053	1.0842	2.1242	2.1257	2.7593	2.7350	4.1513	4.1712	5.9844	5.2262	5.2123
C3	2.5085	1.4954		1.5304	2.5491	3.9105	2.7686	3.4902	2.1982	1.0934	1.0909	2.1504	2.1537	2.7689	2.7696	4.7162	4.2286	4.2296
C4	3.5802	2.5205	1.5304		1.5242	2.5404	3.8829	4.4572	2.8518	2.1446	2.1586	1.0916	1.0925	2.1464	2.1464	3.4887	2.8023	2.8040
C5	4.8952	3.8814	2.5491	1.5242		1.5237	4.9999	5.8556	4.2666	2.7533	2.7918	2.1517	2.1488	1.0916	1.0915	2.1731	2.1676	2.1676
C6	6.0746	5.0606	3.9105	2.5404	1.5237		6.2311	6.9548	5.2847	4.1758	4.2092	2.7693	2.7645	2.1514	2.1511	1.0883	1.0894	1.0894
H7	1.0811	2.1038	2.7686	3.8829	4.9999	6.2311		1.8428	3.0547	3.5072	2.4348	3.7391	4.4913	5.4320	4.8336	7.0593	6.1825	6.6657
H8	1.0792	2.1053	3.4902	4.4572	5.8556	6.9548	1.8428		2.4167	4.1052	3.7044	4.3358	4.6501	6.2250	5.9985	7.9132	6.9224	7.1232
H9	2.0804	1.0842	2.1982	2.8518	4.2666	5.2847	3.0547	2.4167		2.5440	3.0762	3.1706	2.6273	4.4397	4.7846	6.2555	5.5067	5.2102
H10	3.1998	2.1242	1.0934	2.1446	2.7533	4.1758	3.5072	4.1052	2.5440		1.7533	3.0444	2.4994	2.5225	3.0658	4.8501	4.7333	4.3994
H11	2.6281	2.1257	1.0909	2.1586	2.7918	4.2092	2.4348	3.7044	3.0762	1.7533		2.4968	3.0559	3.1096	2.5663	4.8894	4.4247	4.7635
H12	3.5259	2.7593	2.1504	1.0916	2.1517	2.7693	3.7391	4.3358	3.1706	3.0444	2.4968		1.7475	3.0491	2.4995	3.7693	2.5869	3.1266
H13	3.9441	2.7350	2.1537	1.0925	2.1488	2.7645	4.4913	4.6501	2.6273	2.4994	3.0559	1.7475		2.4966	3.0473	3.7653	3.1199	2.5832
H14	5.2687	4.1513	2.7689	2.1464	1.0916	2.1514	5.4320	6.2250	4.4397	2.5225	3.1096	3.0491	2.4966		1.7461	2.4948	3.0630	2.5117
H15	4.9681	4.1712	2.7696	2.1464	1.0915	2.1511	4.8336	5.9985	4.7846	3.0658	2.5663	2.4995	3.0473	1.7461		2.4930	2.5128	3.0627
H16	6.9864	5.9844	4.7162	3.4887	2.1731	1.0883	7.0593	7.9132	6.2555	4.8501	4.8894	3.7693	3.7653	2.4948	2.4930		1.7593	1.7593
H17	6.0858	5.2262	4.2286	2.8023	2.1676	1.0894	6.1825	6.9224	5.5067	4.7333	4.4247	2.5869	3.1199	3.0630	2.5128	1.7593		1.7581
H18	6.3373	5.2123	4.2296	2.8040	2.1676	1.0894	6.6657	7.1232	5.2102	4.3994	4.7635	3.1266	2.5832	2.5117	3.0627	1.7593	1.7581

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	125.218	C1	C2	H9	118.802
C2	C1	H7	121.298	C2	C1	H8	121.611
C2	C3	C4	112.811	C2	C3	H10	109.291
C2	C3	H11	109.560	C3	C2	H9	115.975
C3	C4	C5	113.133	C3	C4	H12	109.055
C3	C4	H13	109.259	C4	C3	H10	108.491
C4	C3	H11	109.732	C4	C5	C6	112.915
C4	C5	H14	109.158	C4	C5	H15	109.169
C5	C4	H12	109.581	C5	C4	H13	109.300
C5	C6	H16	111.512	C5	C6	H17	111.003
C5	C6	H18	111.002	C6	C5	H14	109.588
C6	C5	H15	109.565	H7	C1	H8	117.091
H10	C3	H11	106.769	H12	C4	H13	106.282
H14	C5	H15	106.224	H16	C6	H17	107.781
H16	C6	H18	107.779	H17	C6	H18	107.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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