CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-235.916675
Energy at 298.15K	-235.929034
HF Energy	-235.916675
Nuclear repulsion energy	227.528436

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3100	21.98
2	A	3124	3021	5.85
3	A	3111	3008	30.83
4	A	3086	2983	45.82
5	A	3082	2979	73.16
6	A	3056	2954	47.66
7	A	3037	2936	6.33
8	A	3023	2923	20.30
9	A	3020	2920	34.36
10	A	3010	2910	56.73
11	A	3001	2902	1.03
12	A	2992	2893	14.66
13	A	1707	1650	13.86
14	A	1513	1463	7.66
15	A	1501	1451	6.82
16	A	1500	1450	2.18
17	A	1489	1440	0.57
18	A	1482	1433	2.44
19	A	1452	1404	1.34
20	A	1414	1367	2.75
21	A	1394	1348	0.70
22	A	1356	1311	0.60
23	A	1334	1290	0.70
24	A	1323	1279	0.16
25	A	1312	1268	0.39
26	A	1275	1233	2.05
27	A	1247	1206	0.09
28	A	1195	1155	0.36
29	A	1123	1086	2.44
30	A	1059	1024	0.30
31	A	1051	1016	8.25
32	A	1031	997	10.14
33	A	1018	984	0.79
34	A	947	915	22.40
35	A	937	906	22.52
36	A	926	895	0.85
37	A	899	869	1.25
38	A	799	773	1.04
39	A	738	713	3.04
40	A	651	629	11.24
41	A	458	443	1.18
42	A	357	345	0.31
43	A	355	343	0.27
44	A	242	234	0.00
45	A	175	169	0.03
46	A	124	120	0.05
47	A	88	85	0.02
48	A	73	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36145.8 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 34945.7 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 B3LYP/6-311G**

A	B	C
0.45439	0.04124	0.04049

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.089	-0.165	-0.438
C2	2.044	-0.214	0.382
C3	0.778	0.580	0.230
C4	-0.475	-0.302	0.083
C5	-1.775	0.501	-0.026
C6	-3.019	-0.380	-0.170
H7	3.099	0.488	-1.307
H8	3.973	-0.770	-0.273
H9	2.080	-0.885	1.240
H10	0.649	1.224	1.111
H11	0.864	1.247	-0.635
H12	-0.361	-0.939	-0.802
H13	-0.540	-0.983	0.942
H14	-1.880	1.140	0.859
H15	-1.708	1.181	-0.884
H16	-3.928	0.223	-0.248
H17	-2.959	-1.007	-1.064
H18	-3.135	-1.044	0.692

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3299	2.5189	3.6045	4.9269	6.1181	1.0862	1.0843	2.0864	3.2070	2.6430	3.5543	3.9683	5.2986	5.0023	7.0308	6.1381	6.3868
C2	1.3299		1.5025	2.5379	3.9068	5.0959	2.1117	2.1120	1.0897	2.1320	2.1362	2.7769	2.7536	4.1779	4.1985	6.0213	5.2675	5.2541
C3	2.5189	1.5025		1.5392	2.5667	3.9367	2.7857	3.5055	2.2059	1.0988	1.0957	2.1609	2.1649	2.7875	2.7894	4.7437	4.2607	4.2616
C4	3.6045	2.5379	1.5392		1.5326	2.5582	3.9153	4.4866	2.8649	2.1562	2.1699	1.0965	1.0975	2.1580	2.1580	3.5090	2.8253	2.8281
C5	4.9269	3.9068	2.5667	1.5326		1.5313	5.0398	5.8924	4.2886	2.7731	2.8089	2.1629	2.1597	1.0968	1.0967	2.1825	2.1804	2.1805
C6	6.1181	5.0959	3.9367	2.5582	1.5313		6.2835	7.0041	5.3151	4.2031	4.2356	2.7896	2.7828	2.1604	2.1600	1.0934	1.0944	1.0945
H7	1.0862	2.1117	2.7857	3.9153	5.0398	6.2835		1.8482	3.0673	3.5203	2.4549	3.7763	4.5238	5.4687	4.8754	7.1118	6.2443	6.7237
H8	1.0843	2.1120	3.5055	4.4866	5.8924	7.0041	1.8482		2.4254	4.1163	3.7244	4.3692	4.6789	6.2598	6.0380	7.9637	6.9808	7.1785
H9	2.0864	1.0897	2.2059	2.8649	4.2886	5.3151	3.0673	2.4254		2.5530	3.0894	3.1832	2.6396	4.4643	4.8099	6.2888	5.5422	5.2466
H10	3.2070	2.1320	1.0988	2.1562	2.7731	4.2031	3.5203	4.1163	2.5530		1.7592	3.0592	2.5126	2.5422	3.0883	4.8785	4.7668	4.4314
H11	2.6430	2.1362	1.0957	2.1699	2.8089	4.2356	2.4549	3.7244	3.0894	1.7592		2.5113	3.0709	3.1257	2.5846	4.9155	4.4582	4.7960
H12	3.5543	2.7769	2.1609	1.0965	2.1629	2.7896	3.7763	4.3692	3.1832	3.0592	2.5113		1.7539	3.0645	2.5132	3.7928	2.6120	3.1531
H13	3.9683	2.7536	2.1649	1.0975	2.1597	2.7828	4.5238	4.6789	2.6396	2.5126	3.0709	1.7539		2.5113	3.0626	3.7878	3.1420	2.6073
H14	5.2986	4.1779	2.7875	2.1580	1.0968	2.1604	5.4687	6.2598	4.4643	2.5422	3.1257	3.0645	2.5113		1.7527	2.5031	3.0782	2.5250
H15	5.0023	4.1985	2.7894	2.1580	1.0967	2.1600	4.8754	6.0380	4.8099	3.0883	2.5846	2.5132	3.0626	1.7527		2.5005	2.5266	3.0778
H16	7.0308	6.0213	4.7437	3.5090	2.1825	1.0934	7.1118	7.9637	6.2888	4.8785	4.9155	3.7928	3.7878	2.5031	2.5005		1.7661	1.7662
H17	6.1381	5.2675	4.2607	2.8253	2.1804	1.0944	6.2443	6.9808	5.5422	4.7668	4.4582	2.6120	3.1420	3.0782	2.5266	1.7661		1.7657
H18	6.3868	5.2541	4.2616	2.8281	2.1805	1.0945	6.7237	7.1785	5.2466	4.4314	4.7960	3.1531	2.6073	2.5250	3.0778	1.7662	1.7657

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	125.469	C1	C2	H9	118.813
C2	C1	H7	121.530	C2	C1	H8	121.721
C2	C3	C4	113.096	C2	C3	H10	109.104
C2	C3	H11	109.614	C3	C2	H9	115.716
C3	C4	C5	113.349	C3	C4	H12	108.982
C3	C4	H13	109.237	C4	C3	H10	108.492
C4	C3	H11	109.734	C4	C5	C6	113.218
C4	C5	H14	109.187	C4	C5	H15	109.199
C5	C4	H12	109.588	C5	C4	H13	109.279
C5	C6	H16	111.420	C5	C6	H17	111.188
C5	C6	H18	111.192	C6	C5	H14	109.470
C6	C5	H15	109.442	H7	C1	H8	116.748
H10	C3	H11	106.583	H12	C4	H13	106.153
H14	C5	H15	106.075	H16	C6	H17	107.657
H16	C6	H18	107.656	H17	C6	H18	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.127
3	C	-0.192
4	C	-0.211
5	C	-0.225
6	C	-0.290
7	H	0.096
8	H	0.103
9	H	0.094
10	H	0.114
11	H	0.105
12	H	0.111
13	H	0.103
14	H	0.104
15	H	0.105
16	H	0.107
17	H	0.103
18	H	0.102

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

	x	y	z	Total
	-0.379	0.080	0.115	0.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.552	-0.888	-0.436
y	-0.888	-41.153	-1.126
z	-0.436	-1.126	-39.689

Traceless
	x	y	z
x	-1.131	-0.888	-0.436
y	-0.888	-0.532	-1.126
z	-0.436	-1.126	1.663

Polar
3z²-r²	3.326
x²-y²	-0.399
xy	-0.888
xz	-0.436
yz	-1.126

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

	x	y	z
x	13.485	-0.347	-1.067
y	-0.347	8.773	-0.418
z	-1.067	-0.418	9.202

<r²> (average value of r²) Å²

<r²>	287.152
(<r²>)^1/2	16.946

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

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

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