CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.784570
Energy at 298.15K	-235.796776
HF Energy	-235.784570
Nuclear repulsion energy	226.390724

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3121	22.56
2	A	3052	3043	8.77
3	A	3035	3026	29.25
4	A	3009	2999	45.08
5	A	3004	2995	67.08
6	A	2977	2968	48.23
7	A	2958	2950	9.76
8	A	2951	2942	48.91
9	A	2945	2936	15.62
10	A	2936	2927	42.27
11	A	2928	2919	0.65
12	A	2914	2905	16.28
13	A	1646	1641	15.63
14	A	1478	1474	5.32
15	A	1467	1462	5.46
16	A	1465	1460	1.37
17	A	1453	1449	0.55
18	A	1445	1441	2.01
19	A	1421	1417	0.86
20	A	1379	1375	1.24
21	A	1347	1342	0.90
22	A	1319	1315	0.83
23	A	1303	1299	0.73
24	A	1294	1290	0.05
25	A	1278	1274	0.48
26	A	1247	1244	3.89
27	A	1216	1213	0.05
28	A	1165	1162	0.29
29	A	1090	1086	1.98
30	A	1025	1022	6.55
31	A	1015	1012	0.58
32	A	1002	999	10.23
33	A	976	973	1.22
34	A	917	914	6.73
35	A	907	904	32.29
36	A	904	901	0.56
37	A	869	867	0.82
38	A	781	779	0.92
39	A	721	718	3.02
40	A	632	630	10.12
41	A	447	446	1.32
42	A	347	346	0.48
43	A	345	344	0.07
44	A	235	234	0.00
45	A	173	172	0.03
46	A	120	119	0.05
47	A	86	86	0.03
48	A	72	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35212.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35106.3 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 BLYP/cc-pVTZ

A	B	C
0.45305	0.04074	0.04000

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.110	-0.162	-0.436
C2	2.055	-0.216	0.382
C3	0.783	0.580	0.230
C4	-0.478	-0.305	0.077
C5	-1.786	0.503	-0.022
C6	-3.039	-0.379	-0.170
H7	3.126	0.497	-1.305
H8	3.997	-0.770	-0.269
H9	2.088	-0.896	1.239
H10	0.651	1.221	1.117
H11	0.870	1.254	-0.634
H12	-0.367	-0.936	-0.817
H13	-0.542	-0.996	0.933
H14	-1.888	1.137	0.872
H15	-1.721	1.193	-0.877
H16	-3.949	0.229	-0.241
H17	-2.983	-1.001	-1.073
H18	-3.154	-1.053	0.689

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3366	2.5316	3.6278	4.9585	6.1584	1.0902	1.0882	2.0950	3.2208	2.6575	3.5823	3.9881	5.3275	5.0372	7.0732	6.1833	6.4271
C2	1.3366		1.5079	2.5528	3.9284	5.1258	2.1218	2.1215	1.0938	2.1395	2.1444	2.7963	2.7661	4.1974	4.2227	6.0528	5.3019	5.2849
C3	2.5316	1.5079		1.5484	2.5826	3.9603	2.8021	3.5210	2.2128	1.1030	1.0997	2.1718	2.1750	2.8034	2.8062	4.7689	4.2871	4.2874
C4	3.6278	2.5528	1.5484		1.5407	2.5733	3.9428	4.5123	2.8782	2.1651	2.1810	1.1003	1.1013	2.1679	2.1681	3.5265	2.8426	2.8454
C5	4.9585	3.9284	2.5826	1.5407		1.5391	5.0770	5.9264	4.3075	2.7845	2.8275	2.1725	2.1696	1.1007	1.1006	2.1917	2.1910	2.1910
C6	6.1584	5.1258	3.9603	2.5733	1.5391		6.3293	7.0469	5.3418	4.2228	4.2616	2.8052	2.7986	2.1696	2.1691	1.0973	1.0983	1.0983
H7	1.0902	2.1218	2.8021	3.9428	5.0770	6.3293		1.8540	3.0800	3.5379	2.4724	3.8069	4.5483	5.5039	4.9159	7.1602	6.2943	6.7695
H8	1.0882	2.1215	3.5210	4.5123	5.9264	7.0469	1.8540		2.4352	4.1326	3.7426	4.4009	4.7000	6.2904	6.0763	8.0088	7.0296	7.2206
H9	2.0950	1.0938	2.2128	2.8782	4.3075	5.3418	3.0800	2.4352		2.5611	3.1004	3.2023	2.6493	4.4805	4.8323	6.3171	5.5742	5.2737
H10	3.2208	2.1395	1.1030	2.1651	2.7845	4.2228	3.5379	4.1326	2.5611		1.7655	3.0714	2.5241	2.5525	3.0998	4.8985	4.7899	4.4540
H11	2.6575	2.1444	1.0997	2.1810	2.8275	4.2616	2.4724	3.7426	3.1004	1.7655		2.5224	3.0840	3.1451	2.6037	4.9432	4.4861	4.8243
H12	3.5823	2.7963	2.1718	1.1003	2.1725	2.8052	3.8069	4.4009	3.2023	3.0714	2.5224		1.7596	3.0769	2.5244	3.8114	2.6295	3.1710
H13	3.9881	2.7661	2.1750	1.1013	2.1696	2.7986	4.5483	4.7000	2.6493	2.5241	3.0840	1.7596		2.5229	3.0753	3.8067	3.1597	2.6249
H14	5.3275	4.1974	2.8034	2.1679	1.1007	2.1696	5.5039	6.2904	4.4805	2.5525	3.1451	3.0769	2.5229		1.7584	2.5124	3.0910	2.5363
H15	5.0372	4.2227	2.8062	2.1681	1.1006	2.1691	4.9159	6.0763	4.8323	3.0998	2.6037	2.5244	3.0753	1.7584		2.5096	2.5381	3.0905
H16	7.0732	6.0528	4.7689	3.5265	2.1917	1.0973	7.1602	8.0088	6.3171	4.8985	4.9432	3.8114	3.8067	2.5124	2.5096		1.7721	1.7722
H17	6.1833	5.3019	4.2871	2.8426	2.1910	1.0983	6.2943	7.0296	5.5742	4.7899	4.4861	2.6295	3.1597	3.0910	2.5381	1.7721		1.7717
H18	6.4271	5.2849	4.2874	2.8454	2.1910	1.0983	6.7695	7.2206	5.2737	4.4540	4.8243	3.1710	2.6249	2.5363	3.0905	1.7722	1.7717

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	125.635	C1	C2	H9	118.740
C2	C1	H7	121.596	C2	C1	H8	121.739
C2	C3	C4	113.279	C2	C3	H10	109.071
C2	C3	H11	109.655	C3	C2	H9	115.624
C3	C4	C5	113.450	C3	C4	H12	108.986
C3	C4	H13	109.182	C4	C3	H10	108.317
C4	C3	H11	109.733	C4	C5	C6	113.347
C4	C5	H14	109.180	C4	C5	H15	109.204
C5	C4	H12	109.561	C5	C4	H13	109.281
C5	C6	H16	111.367	C5	C6	H17	111.249
C5	C6	H18	111.248	C6	C5	H14	109.424
C6	C5	H15	109.394	H7	C1	H8	116.665
H10	C3	H11	106.552	H12	C4	H13	106.119
H14	C5	H15	106.032	H16	C6	H17	107.631
H16	C6	H18	107.634	H17	C6	H18	107.519

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.260
2	C	-0.064
3	C	-0.115
4	C	-0.114
5	C	-0.126
6	C	-0.284
7	H	0.090
8	H	0.096
9	H	0.087
10	H	0.078
11	H	0.069
12	H	0.076
13	H	0.069
14	H	0.072
15	H	0.074
16	H	0.088
17	H	0.084
18	H	0.083

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

	x	y	z	Total
	-0.429	0.100	0.122	0.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.249	-0.816	-0.391
y	-0.816	-41.597	-1.057
z	-0.391	-1.057	-40.145

Traceless
	x	y	z
x	-1.378	-0.816	-0.391
y	-0.816	-0.399	-1.057
z	-0.391	-1.057	1.778

Polar
3z²-r²	3.555
x²-y²	-0.653
xy	-0.816
xz	-0.391
yz	-1.057

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

	x	y	z
x	14.840	-0.305	-0.977
y	-0.305	9.629	-0.375
z	-0.977	-0.375	9.890

<r²> (average value of r²) Å²

<r²>	290.573
(<r²>)^1/2	17.046

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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