CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.855121
Energy at 298.15K	-235.867506
HF Energy	-235.855121
Nuclear repulsion energy	226.923836

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3124	18.71
2	A	3131	3037	4.30
3	A	3117	3024	28.42
4	A	3097	3004	39.17
5	A	3092	2999	58.19
6	A	3061	2970	53.14
7	A	3043	2952	5.10
8	A	3029	2939	7.26
9	A	3022	2931	34.87
10	A	3011	2921	68.00
11	A	3004	2914	1.49
12	A	2995	2905	15.27
13	A	1718	1666	12.20
14	A	1484	1440	3.96
15	A	1472	1427	0.49
16	A	1470	1426	5.89
17	A	1460	1417	0.60
18	A	1454	1411	2.24
19	A	1432	1389	0.74
20	A	1399	1357	0.94
21	A	1390	1348	0.68
22	A	1346	1305	1.02
23	A	1322	1282	0.75
24	A	1311	1271	0.18
25	A	1302	1263	0.36
26	A	1260	1222	7.23
27	A	1237	1199	0.07
28	A	1189	1153	0.40
29	A	1120	1086	1.78
30	A	1070	1038	0.14
31	A	1046	1014	6.32
32	A	1028	997	3.79
33	A	1024	994	4.49
34	A	942	914	5.18
35	A	934	906	26.75
36	A	921	894	1.62
37	A	903	876	1.10
38	A	798	774	0.87
39	A	743	721	2.97
40	A	649	630	8.24
41	A	457	443	1.21
42	A	358	347	0.06
43	A	355	344	0.37
44	A	252	244	0.00
45	A	175	169	0.02
46	A	132	128	0.05
47	A	94	91	0.02
48	A	76	73	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36070.7 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34988.6 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.44985	0.04115	0.04042

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.093	-0.166	-0.443
C2	2.045	-0.212	0.385
C3	0.776	0.581	0.231
C4	-0.476	-0.302	0.087
C5	-1.776	0.501	-0.026
C6	-3.020	-0.380	-0.173
H7	3.100	0.489	-1.321
H8	3.984	-0.776	-0.273
H9	2.085	-0.886	1.251
H10	0.646	1.231	1.118
H11	0.861	1.253	-0.640
H12	-0.361	-0.949	-0.801
H13	-0.543	-0.985	0.955
H14	-1.884	1.147	0.864
H15	-1.706	1.186	-0.891
H16	-3.937	0.225	-0.253
H17	-2.958	-1.013	-1.074
H18	-3.138	-1.052	0.694

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3362	2.5259	3.6111	4.9326	6.1227	1.0951	1.0932	2.0989	3.2214	2.6519	3.5600	3.9811	5.3104	5.0057	7.0436	6.1423	6.3958
C2	1.3362		1.5038	2.5405	3.9091	5.0983	2.1240	2.1240	1.0986	2.1393	2.1441	2.7822	2.7611	4.1846	4.2012	6.0319	5.2724	5.2600
C3	2.5259	1.5038		1.5390	2.5667	3.9364	2.7957	3.5194	2.2142	1.1074	1.1042	2.1680	2.1717	2.7920	2.7903	4.7512	4.2642	4.2662
C4	3.6111	2.5405	1.5390		1.5324	2.5580	3.9236	4.5000	2.8730	2.1614	2.1765	1.1054	1.1064	2.1646	2.1643	3.5173	2.8304	2.8313
C5	4.9326	3.9091	2.5667	1.5324		1.5308	5.0448	5.9056	4.2970	2.7766	2.8108	2.1696	2.1663	1.1058	1.1057	2.1898	2.1873	2.1876
C6	6.1227	5.0983	3.9364	2.5580	1.5308		6.2865	7.0160	5.3236	4.2067	4.2366	2.7909	2.7878	2.1677	2.1671	1.1020	1.1034	1.1034
H7	1.0951	2.1240	2.7957	3.9236	5.0448	6.2865		1.8653	3.0879	3.5385	2.4609	3.7833	4.5412	5.4808	4.8745	7.1221	6.2453	6.7337
H8	1.0932	2.1240	3.5194	4.5000	5.9056	7.0160	1.8653		2.4380	4.1362	3.7420	4.3806	4.6958	6.2787	6.0503	7.9844	6.9919	7.1930
H9	2.0989	1.0986	2.2142	2.8730	4.2970	5.3236	3.0879	2.4380		2.5627	3.1063	3.1937	2.6466	4.4755	4.8219	6.3055	5.5543	5.2551
H10	3.2214	2.1393	1.1074	2.1614	2.7766	4.2067	3.5385	4.1362	2.5627		1.7720	3.0743	2.5200	2.5433	3.0933	4.8878	4.7774	4.4392
H11	2.6519	2.1441	1.1042	2.1765	2.8108	4.2366	2.4609	3.7420	3.1063	1.7720		2.5239	3.0868	3.1321	2.5801	4.9225	4.4616	4.8052
H12	3.5600	2.7822	2.1680	1.1054	2.1696	2.7909	3.7833	4.3806	3.1937	3.0743	2.5239		1.7663	3.0804	2.5252	3.8040	2.6117	3.1561
H13	3.9811	2.7611	2.1717	1.1064	2.1663	2.7878	4.5412	4.6958	2.6466	2.5200	3.0868	1.7663		2.5203	3.0782	3.8004	3.1541	2.6087
H14	5.3104	4.1846	2.7920	2.1646	1.1058	2.1677	5.4808	6.2787	4.4755	2.5433	3.1321	3.0804	2.5203		1.7651	2.5128	3.0948	2.5375
H15	5.0057	4.2012	2.7903	2.1643	1.1057	2.1671	4.8745	6.0503	4.8219	3.0933	2.5801	2.5252	3.0782	1.7651		2.5119	2.5370	3.0945
H16	7.0436	6.0319	4.7512	3.5173	2.1898	1.1020	7.1221	7.9844	6.3055	4.8878	4.9225	3.8040	3.8004	2.5128	2.5119		1.7799	1.7799
H17	6.1423	5.2724	4.2642	2.8304	2.1873	1.1034	6.2453	6.9919	5.5543	4.7774	4.4616	2.6117	3.1541	3.0948	2.5370	1.7799		1.7785
H18	6.3958	5.2600	4.2662	2.8313	2.1876	1.1034	6.7337	7.1930	5.2551	4.4392	4.8052	3.1561	2.6087	2.5375	3.0945	1.7799	1.7785

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	125.493	C1	C2	H9	118.773
C2	C1	H7	121.445	C2	C1	H8	121.603
C2	C3	C4	113.208	C2	C3	H10	109.085
C2	C3	H11	109.639	C3	C2	H9	115.729
C3	C4	C5	113.373	C3	C4	H12	109.041
C3	C4	H13	109.266	C4	C3	H10	108.416
C4	C3	H11	109.769	C4	C5	C6	113.245
C4	C5	H14	109.192	C4	C5	H15	109.181
C5	C4	H12	109.612	C5	C4	H13	109.290
C5	C6	H16	111.517	C5	C6	H17	111.236
C5	C6	H18	111.250	C6	C5	H14	109.544
C6	C5	H15	109.510	H7	C1	H8	116.952
H10	C3	H11	106.493	H12	C4	H13	105.994
H14	C5	H15	105.906	H16	C6	H17	107.624
H16	C6	H18	107.616	H17	C6	H18	107.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.083
3	C	0.052
4	C	-0.022
5	C	-0.039
6	C	-0.005
7	H	0.004
8	H	0.012
9	H	-0.019
10	H	0.015
11	H	-0.003
12	H	0.008
13	H	0.003
14	H	0.005
15	H	0.006
16	H	0.013
17	H	0.018
18	H	0.017

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

	x	y	z	Total
	-0.402	0.078	0.122	0.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.284	-0.790	-0.360
y	-0.790	-40.794	-0.972
z	-0.360	-0.972	-39.502

Traceless
	x	y	z
x	-1.136	-0.790	-0.360
y	-0.790	-0.401	-0.972
z	-0.360	-0.972	1.537

Polar
3z²-r²	3.073
x²-y²	-0.490
xy	-0.790
xz	-0.360
yz	-0.972

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

	x	y	z
x	13.255	-0.441	-1.103
y	-0.441	8.504	-0.524
z	-1.103	-0.524	9.043

<r²> (average value of r²) Å²

<r²>	287.722
(<r²>)^1/2	16.962

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

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