CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-235.545901
Energy at 298.15K	-235.558282
HF Energy	-235.545901
Nuclear repulsion energy	228.128820

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3111	18.37
2	A	3180	3031	5.12
3	A	3163	3015	27.30
4	A	3148	3000	35.30
5	A	3143	2996	51.27
6	A	3111	2965	48.67
7	A	3093	2948	2.18
8	A	3080	2936	6.08
9	A	3066	2922	36.21
10	A	3057	2913	57.93
11	A	3048	2905	1.54
12	A	3038	2895	14.73
13	A	1753	1671	11.14
14	A	1536	1464	6.19
15	A	1526	1455	7.62
16	A	1523	1452	1.72
17	A	1512	1441	0.43
18	A	1504	1434	2.27
19	A	1471	1402	1.03
20	A	1437	1370	3.24
21	A	1421	1354	0.47
22	A	1370	1306	0.66
23	A	1347	1283	0.67
24	A	1334	1272	0.20
25	A	1326	1264	0.51
26	A	1279	1219	2.59
27	A	1261	1202	0.15
28	A	1211	1155	0.37
29	A	1142	1088	2.99
30	A	1094	1042	0.20
31	A	1065	1015	6.20
32	A	1051	1002	3.23
33	A	1039	990	8.79
34	A	956	912	2.25
35	A	942	898	40.37
36	A	932	889	3.40
37	A	919	876	1.99
38	A	802	764	1.08
39	A	741	706	4.05
40	A	655	624	10.13
41	A	458	437	1.12
42	A	361	344	0.07
43	A	354	337	0.47
44	A	249	237	0.00
45	A	175	167	0.02
46	A	125	119	0.07
47	A	90	86	0.02
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36711.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 34989.7 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 PBE1PBE/6-31G**

A	B	C
0.45420	0.04163	0.04087

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.078	-0.161	-0.438
C2	2.031	-0.216	0.383
C3	0.771	0.579	0.233
C4	-0.473	-0.302	0.081
C5	-1.766	0.501	-0.024
C6	-3.003	-0.379	-0.172
H7	3.089	0.501	-1.302
H8	3.963	-0.771	-0.278
H9	2.064	-0.897	1.236
H10	0.638	1.222	1.117
H11	0.858	1.250	-0.632
H12	-0.358	-0.936	-0.809
H13	-0.540	-0.988	0.938
H14	-1.871	1.136	0.866
H15	-1.698	1.186	-0.881
H16	-3.916	0.222	-0.248
H17	-2.938	-1.003	-1.071
H18	-3.115	-1.049	0.688

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3314	2.5140	3.5917	4.9068	6.0902	1.0885	1.0867	2.0907	3.2063	2.6376	3.5415	3.9579	5.2795	4.9823	7.0068	6.1077	6.3569
C2	1.3314		1.4975	2.5237	3.8857	5.0664	2.1146	2.1164	1.0919	2.1321	2.1342	2.7646	2.7409	4.1576	4.1795	5.9959	5.2367	5.2218
C3	2.5140	1.4975		1.5316	2.5513	3.9137	2.7813	3.5036	2.2035	1.1010	1.0980	2.1568	2.1610	2.7730	2.7757	4.7246	4.2376	4.2376
C4	3.5917	2.5237	1.5316		1.5255	2.5430	3.9048	4.4759	2.8502	2.1515	2.1652	1.0986	1.0998	2.1535	2.1537	3.4975	2.8096	2.8119
C5	4.9068	3.8857	2.5513	1.5255		1.5240	5.0209	5.8747	4.2674	2.7575	2.7961	2.1593	2.1555	1.0990	1.0989	2.1789	2.1746	2.1746
C6	6.0902	5.0664	3.9137	2.5430	1.5240		6.2578	6.9778	5.2834	4.1804	4.2151	2.7768	2.7688	2.1571	2.1567	1.0955	1.0964	1.0965
H7	1.0885	2.1146	2.7813	3.9048	5.0209	6.2578		1.8516	3.0732	3.5177	2.4471	3.7668	4.5170	5.4501	4.8546	7.0894	6.2166	6.6975
H8	1.0867	2.1164	3.5036	4.4759	5.8747	6.9778	1.8516		2.4327	4.1197	3.7218	4.3569	4.6698	6.2437	6.0205	7.9415	6.9509	7.1496
H9	2.0907	1.0919	2.2035	2.8502	4.2674	5.2834	3.0732	2.4327		2.5564	3.0905	3.1695	2.6221	4.4441	4.7927	6.2613	5.5089	5.2097
H10	3.2063	2.1321	1.1010	2.1515	2.7575	4.1804	3.5177	4.1197	2.5564		1.7624	3.0584	2.5107	2.5229	3.0740	4.8580	4.7460	4.4077
H11	2.6376	2.1342	1.0980	2.1652	2.7961	4.2151	2.4471	3.7218	3.0905	1.7624		2.5072	3.0703	3.1149	2.5691	4.8983	4.4362	4.7764
H12	3.5415	2.7646	2.1568	1.0986	2.1593	2.7768	3.7668	4.3569	3.1695	3.0584	2.5072		1.7569	3.0639	2.5105	3.7832	2.5945	3.1396
H13	3.9579	2.7409	2.1610	1.0998	2.1555	2.7688	4.5170	4.6698	2.6221	2.5107	3.0703	1.7569		2.5080	3.0618	3.7769	3.1281	2.5878
H14	5.2795	4.1576	2.7730	2.1535	1.0990	2.1571	5.4501	6.2437	4.4441	2.5229	3.1149	3.0639	2.5080		1.7559	2.5019	3.0769	2.5213
H15	4.9823	4.1795	2.7757	2.1537	1.0989	2.1567	4.8546	6.0205	4.7927	3.0740	2.5691	2.5105	3.0618	1.7559		2.4996	2.5229	3.0766
H16	7.0068	5.9959	4.7246	3.4975	2.1789	1.0955	7.0894	7.9415	6.2613	4.8580	4.8983	3.7832	3.7769	2.5019	2.4996		1.7699	1.7699
H17	6.1077	5.2367	4.2376	2.8096	2.1746	1.0964	6.2166	6.9509	5.5089	4.7460	4.4362	2.5945	3.1281	3.0769	2.5229	1.7699		1.7685
H18	6.3569	5.2218	4.2376	2.8119	2.1746	1.0965	6.6975	7.1496	5.2097	4.4077	4.7764	3.1396	2.5878	2.5213	3.0766	1.7699	1.7685

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	125.319	C1	C2	H9	118.926
C2	C1	H7	121.494	C2	C1	H8	121.818
C2	C3	C4	112.843	C2	C3	H10	109.325
C2	C3	H11	109.665	C3	C2	H9	115.752
C3	C4	C5	113.138	C3	C4	H12	109.062
C3	C4	H13	109.319	C4	C3	H10	108.517
C4	C3	H11	109.751	C4	C5	C6	112.999
C4	C5	H14	109.196	C4	C5	H15	109.222
C5	C4	H12	109.669	C5	C4	H13	109.308
C5	C6	H16	111.517	C5	C6	H17	111.117
C5	C6	H18	111.118	C6	C5	H14	109.578
C6	C5	H15	109.556	H7	C1	H8	116.688
H10	C3	H11	106.534	H12	C4	H13	106.102
H14	C5	H15	106.052	H16	C6	H17	107.698
H16	C6	H18	107.698	H17	C6	H18	107.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.077
3	C	-0.370
4	C	-0.314
5	C	-0.317
6	C	-0.520
7	H	0.162
8	H	0.166
9	H	0.158
10	H	0.172
11	H	0.168
12	H	0.170
13	H	0.160
14	H	0.162
15	H	0.164
16	H	0.172
17	H	0.170
18	H	0.169

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

	x	y	z	Total
	-0.369	0.053	0.107	0.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.363	-0.883	-0.472
y	-0.883	-40.014	-1.142
z	-0.472	-1.142	-38.708

Traceless
	x	y	z
x	-1.002	-0.883	-0.472
y	-0.883	-0.479	-1.142
z	-0.472	-1.142	1.481

Polar
3z²-r²	2.962
x²-y²	-0.348
xy	-0.883
xz	-0.472
yz	-1.142

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

	x	y	z
x	12.279	-0.485	-1.132
y	-0.485	7.816	-0.548
z	-1.132	-0.548	8.430

<r²> (average value of r²) Å²

<r²>	284.254
(<r²>)^1/2	16.860

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

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