CCCBDB calculation results Page

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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.156937
Energy at 298.15K	-235.169320
HF Energy	-234.200958
Nuclear repulsion energy	226.542793

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 CCD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3135	17.59
2	A	3162	3050	6.27
3	A	3150	3038	20.44
4	A	3119	3009	40.20
5	A	3113	3003	61.17
6	A	3088	2978	49.51
7	A	3072	2962	1.26
8	A	3057	2949	2.23
9	A	3037	2929	30.79
10	A	3034	2926	72.88
11	A	3025	2918	9.29
12	A	3022	2915	2.21
13	A	1721	1660	9.53
14	A	1504	1450	5.50
15	A	1494	1441	5.48
16	A	1492	1439	1.28
17	A	1483	1430	0.87
18	A	1479	1426	1.76
19	A	1458	1407	0.71
20	A	1413	1363	1.77
21	A	1406	1357	0.43
22	A	1355	1307	0.40
23	A	1329	1282	0.66
24	A	1319	1272	0.09
25	A	1310	1264	0.28
26	A	1265	1220	3.58
27	A	1247	1203	0.07
28	A	1199	1157	0.18
29	A	1131	1091	1.95
30	A	1090	1051	0.17
31	A	1054	1016	2.03
32	A	1041	1004	2.80
33	A	1012	976	15.80
34	A	949	915	14.25
35	A	945	911	21.89
36	A	923	890	1.16
37	A	908	876	1.01
38	A	793	765	0.68
39	A	731	705	1.57
40	A	646	623	10.31
41	A	455	439	1.02
42	A	359	347	0.09
43	A	356	343	0.53
44	A	245	237	0.00
45	A	174	168	0.03
46	A	125	121	0.05
47	A	90	87	0.02
48	A	73	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36350.6 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 35060.2 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 CCD/aug-cc-pVDZ

A	B	C
0.43660	0.04128	0.04055

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.082	-0.205	-0.450
C2	2.046	-0.183	0.411
C3	0.773	0.610	0.209
C4	-0.472	-0.293	0.108
C5	-1.776	0.503	-0.055
C6	-3.014	-0.402	-0.157
H7	3.067	0.384	-1.374
H8	3.973	-0.809	-0.257
H9	2.101	-0.790	1.325
H10	0.638	1.310	1.057
H11	0.862	1.224	-0.705
H12	-0.348	-0.984	-0.747
H13	-0.539	-0.926	1.015
H14	-1.890	1.193	0.803
H15	-1.704	1.137	-0.959
H16	-3.937	0.190	-0.274
H17	-2.934	-1.081	-1.025
H18	-3.123	-1.024	0.749

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3473	2.5354	3.5982	4.9247	6.1055	1.0961	1.0942	2.1108	3.2463	2.6521	3.5293	3.9722	5.3144	4.9958	7.0322	6.1065	6.3718
C2	1.3473		1.5125	2.5379	3.9103	5.0958	2.1333	2.1343	1.0993	2.1509	2.1507	2.7769	2.7568	4.1875	4.2040	6.0335	5.2601	5.2472
C3	2.5354	1.5125		1.5417	2.5649	3.9370	2.7965	3.5317	2.2292	1.1074	1.1056	2.1710	2.1751	2.7902	2.7888	4.7540	4.2580	4.2591
C4	3.5982	2.5379	1.5417		1.5368	2.5581	3.8963	4.4900	2.8893	2.1686	2.1788	1.1065	1.1073	2.1685	2.1685	3.5199	2.8230	2.8232
C5	4.9247	3.9103	2.5649	1.5368		1.5371	5.0206	5.9005	4.3139	2.7775	2.8114	2.1749	2.1715	1.1063	1.1063	2.1951	2.1894	2.1893
C6	6.1055	5.0958	3.9370	2.5581	1.5371		6.2509	6.9996	5.3397	4.2122	4.2392	2.7915	2.7876	2.1745	2.1742	1.1033	1.1045	1.1045
H7	1.0961	2.1333	2.7965	3.8963	5.0206	6.2509		1.8692	3.0982	3.5590	2.4522	3.7319	4.5201	5.4741	4.8474	7.0928	6.1875	6.6934
H8	1.0942	2.1343	3.5317	4.4900	5.9005	6.9996	1.8692		2.4513	4.1643	3.7436	4.3524	4.6902	6.2859	6.0422	7.9736	6.9556	7.1701
H9	2.1108	1.0993	2.2292	2.8893	4.3139	5.3397	3.0982	2.4513		2.5737	3.1172	3.2140	2.6624	4.4875	4.8382	6.3233	5.5647	5.2609
H10	3.2463	2.1509	1.1074	2.1686	2.7775	4.2122	3.5590	4.1643	2.5737		1.7785	3.0805	2.5273	2.5438	3.0947	4.8951	4.7765	4.4371
H11	2.6521	2.1507	1.1056	2.1788	2.8114	4.2392	2.4522	3.7436	3.1172	1.7785		2.5190	3.0901	3.1388	2.5801	4.9289	4.4536	4.8013
H12	3.5293	2.7769	2.1710	1.1065	2.1749	2.7915	3.7319	4.3524	3.2140	3.0805	2.5190		1.7733	3.0853	2.5263	3.8060	2.6032	3.1523
H13	3.9722	2.7568	2.1751	1.1073	2.1715	2.7876	4.5201	4.6902	2.6624	2.5273	3.0901	1.7733		2.5215	3.0832	3.8017	3.1498	2.5987
H14	5.3144	4.1875	2.7902	2.1685	1.1063	2.1745	5.4741	6.2859	4.4875	2.5438	3.1388	3.0853	2.5215		1.7722	2.5213	3.0986	2.5374
H15	4.9958	4.2040	2.7888	2.1685	1.1063	2.1742	4.8474	6.0422	4.8382	3.0947	2.5801	2.5263	3.0832	1.7722		2.5209	2.5375	3.0984
H16	7.0322	6.0335	4.7540	3.5199	2.1951	1.1033	7.0928	7.9736	6.3233	4.8951	4.9289	3.8060	3.8017	2.5213	2.5209		1.7846	1.7846
H17	6.1065	5.2601	4.2580	2.8230	2.1894	1.1045	6.1875	6.9556	5.5647	4.7765	4.4536	2.6032	3.1498	3.0986	2.5375	1.7846		1.7844
H18	6.3718	5.2472	4.2591	2.8232	2.1893	1.1045	6.6934	7.1701	5.2609	4.4371	4.8013	3.1523	2.5987	2.5374	3.0984	1.7846	1.7844

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	124.790	C1	C2	H9	118.905
C2	C1	H7	121.292	C2	C1	H8	121.546
C2	C3	C4	112.393	C2	C3	H10	109.391
C2	C3	H11	109.483	C3	C2	H9	116.298
C3	C4	C5	112.856	C3	C4	H12	109.027
C3	C4	H13	109.292	C4	C3	H10	108.785
C4	C3	H11	109.677	C4	C5	C6	112.648
C4	C5	H14	109.172	C4	C5	H15	109.178
C5	C4	H12	109.660	C5	C4	H13	109.346
C5	C6	H16	111.419	C5	C6	H17	110.896
C5	C6	H18	110.887	C6	C5	H14	109.611
C6	C5	H15	109.596	H7	C1	H8	117.162
H10	C3	H11	106.960	H12	C4	H13	106.456
H14	C5	H15	106.441	H16	C6	H17	107.866
H16	C6	H18	107.859	H17	C6	H18	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

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