CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-40.616478
Energy at 298.15K	-40.628775
HF Energy	-39.883655
Nuclear repulsion energy	127.607584

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3115	26.43
2	A	3193	3031	11.42
3	A	3180	3019	88.14
4	A	3176	3016	44.61
5	A	3174	3013	20.64
6	A	3156	2997	50.70
7	A	3142	2983	0.24
8	A	3127	2969	0.23
9	A	3086	2930	60.79
10	A	3080	2924	60.45
11	A	3077	2921	13.62
12	A	3074	2918	5.26
13	A	1706	1619	7.12
14	A	1533	1455	9.04
15	A	1529	1452	8.31
16	A	1523	1446	2.07
17	A	1515	1438	0.52
18	A	1511	1434	2.62
19	A	1466	1391	1.43
20	A	1446	1372	3.44
21	A	1430	1358	0.64
22	A	1372	1303	0.31
23	A	1359	1290	0.36
24	A	1338	1271	0.19
25	A	1320	1253	0.39
26	A	1273	1209	2.54
27	A	1266	1202	0.16
28	A	1212	1151	0.35
29	A	1144	1086	4.24
30	A	1101	1045	0.30
31	A	1068	1014	2.75
32	A	1051	998	4.27
33	A	1015	964	34.32
34	A	956	907	1.68
35	A	925	878	1.63
36	A	919	872	1.91
37	A	862	819	52.82
38	A	803	763	1.64
39	A	732	695	4.58
40	A	644	612	16.69
41	A	454	431	0.94
42	A	358	340	0.79
43	A	356	338	0.12
44	A	243	231	0.00
45	A	173	165	0.01
46	A	126	120	0.06
47	A	91	87	0.01
48	A	67	63	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36815.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34952.6 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 MP2/CEP-31G*

A	B	C
0.42971	0.04104	0.04030

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.094	-0.221	-0.453
C2	2.047	-0.169	0.431
C3	0.775	0.621	0.191
C4	-0.473	-0.292	0.110
C5	-1.783	0.508	-0.059
C6	-3.021	-0.412	-0.151
H7	3.069	0.337	-1.396
H8	3.987	-0.822	-0.241
H9	2.110	-0.747	1.364
H10	0.628	1.346	1.017
H11	0.872	1.203	-0.745
H12	-0.352	-0.989	-0.743
H13	-0.535	-0.913	1.026
H14	-1.896	1.201	0.797
H15	-1.711	1.131	-0.971
H16	-3.950	0.175	-0.272
H17	-2.934	-1.099	-1.013
H18	-3.120	-1.026	0.762

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3710	2.5498	3.6119	4.9465	6.1254	1.0961	1.0969	2.1321	3.2710	2.6546	3.5420	3.9787	5.3367	5.0184	7.0569	6.1166	6.3821
C2	1.3710		1.5171	2.5440	3.9203	5.1077	2.1540	2.1541	1.0993	2.1577	2.1553	2.7941	2.7519	4.1904	4.2169	6.0479	5.2688	5.2480
C3	2.5498	1.5171		1.5488	2.5724	3.9492	2.8044	3.5477	2.2433	1.1088	1.1059	2.1759	2.1832	2.7992	2.7910	4.7682	4.2616	4.2671
C4	3.6119	2.5440	1.5488		1.5437	2.5642	3.9005	4.5052	2.9076	2.1724	2.1852	1.1079	1.1084	2.1738	2.1739	3.5284	2.8223	2.8228
C5	4.9465	3.9203	2.5724	1.5437		1.5455	5.0360	5.9237	4.3308	2.7696	2.8290	2.1806	2.1803	1.1073	1.1069	2.2027	2.1945	2.1943
C6	6.1254	5.1077	3.9492	2.5642	1.5455		6.2615	7.0207	5.3610	4.2157	4.2568	2.7942	2.7966	2.1840	2.1840	1.1050	1.1054	1.1054
H7	1.0961	2.1540	2.8044	3.9005	5.0360	6.2615		1.8756	3.1167	3.5782	2.4496	3.7268	4.5184	5.4961	4.8647	7.1103	6.1841	6.6948
H8	1.0969	2.1541	3.5477	4.5052	5.9237	7.0207	1.8756		2.4707	4.1914	3.7485	4.3709	4.6965	6.3067	6.0674	7.9989	6.9690	7.1799
H9	2.1321	1.0993	2.2433	2.9076	4.3308	5.3610	3.1167	2.4707		2.5890	3.1275	3.2495	2.6714	4.4907	4.8562	6.3443	5.5871	5.2717
H10	3.2710	2.1577	1.1088	2.1724	2.7696	4.2157	3.5782	4.1914	2.5890		1.7842	3.0838	2.5410	2.5370	3.0767	4.8977	4.7731	4.4427
H11	2.6546	2.1553	1.1059	2.1852	2.8290	4.2568	2.4496	3.7485	3.1275	1.7842		2.5103	3.0969	3.1683	2.5944	4.9530	4.4557	4.8141
H12	3.5420	2.7941	2.1759	1.1079	2.1806	2.7942	3.7268	4.3709	3.2495	3.0838	2.5103		1.7797	3.0904	2.5286	3.8104	2.5982	3.1507
H13	3.9787	2.7519	2.1832	1.1084	2.1803	2.7966	4.5184	4.6965	2.6714	2.5410	3.0969	1.7797		2.5252	3.0903	3.8121	3.1541	2.6009
H14	5.3367	4.1904	2.7992	2.1738	1.1073	2.1840	5.4961	6.3067	4.4907	2.5370	3.1683	3.0904	2.5252		1.7785	2.5331	3.1055	2.5421
H15	5.0184	4.2169	2.7910	2.1739	1.1069	2.1840	4.8647	6.0674	4.8562	3.0767	2.5944	2.5286	3.0903	1.7785		2.5325	2.5433	3.1052
H16	7.0569	6.0479	4.7682	3.5284	2.2027	1.1050	7.1103	7.9989	6.3443	4.8977	4.9530	3.8104	3.8121	2.5331	2.5325		1.7896	1.7895
H17	6.1166	5.2688	4.2616	2.8223	2.1945	1.1054	6.1841	6.9690	5.5871	4.7731	4.4557	2.5982	3.1541	3.1055	2.5433	1.7896		1.7868
H18	6.3821	5.2480	4.2671	2.8228	2.1943	1.1054	6.6948	7.1799	5.2717	4.4427	4.8141	3.1507	2.6009	2.5421	3.1052	1.7895	1.7868

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	123.903	C1	C2	H9	118.928
C2	C1	H7	121.241	C2	C1	H8	121.179
C2	C3	C4	112.144	C2	C3	H10	109.524
C2	C3	H11	109.507	C3	C2	H9	117.154
C3	C4	C5	112.570	C3	C4	H12	108.840
C3	C4	H13	109.376	C4	C3	H10	108.524
C4	C3	H11	109.681	C4	C5	C6	112.205
C4	C5	H14	109.057	C4	C5	H15	109.084
C5	C4	H12	109.547	C5	C4	H13	109.499
C5	C6	H16	111.329	C5	C6	H17	110.657
C5	C6	H18	110.645	C6	C5	H14	109.723
C6	C5	H15	109.745	H7	C1	H8	117.579
H10	C3	H11	107.338	H12	C4	H13	106.842
H14	C5	H15	106.878	H16	C6	H17	108.119
H16	C6	H18	108.114	H17	C6	H18	107.853

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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