CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.266807
Energy at 298.15K	-234.279586
HF Energy	-234.266807
Nuclear repulsion energy	228.985508

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3042	22.68
2	A	3280	2973	4.58
3	A	3266	2961	30.92
4	A	3213	2912	77.57
5	A	3212	2912	111.59
6	A	3196	2897	22.90
7	A	3174	2877	14.43
8	A	3158	2862	21.11
9	A	3154	2859	30.68
10	A	3147	2853	79.95
11	A	3141	2847	3.55
12	A	3139	2845	4.05
13	A	1842	1670	17.73
14	A	1629	1477	6.53
15	A	1617	1465	1.00
16	A	1614	1463	6.26
17	A	1607	1457	0.77
18	A	1605	1455	2.79
19	A	1575	1427	1.66
20	A	1539	1395	1.91
21	A	1531	1388	0.59
22	A	1477	1339	0.21
23	A	1441	1306	0.42
24	A	1428	1294	0.07
25	A	1420	1287	0.28
26	A	1382	1253	6.07
27	A	1351	1225	0.07
28	A	1295	1174	0.23
29	A	1215	1101	2.61
30	A	1142	1035	9.49
31	A	1126	1020	0.17
32	A	1116	1011	2.81
33	A	1084	983	0.47
34	A	1066	966	59.17
35	A	1008	914	2.37
36	A	995	902	0.49
37	A	956	867	0.70
38	A	856	776	0.92
39	A	786	712	1.97
40	A	705	639	11.77
41	A	490	444	1.41
42	A	384	348	0.49
43	A	378	343	0.14
44	A	262	238	0.00
45	A	188	170	0.04
46	A	138	125	0.05
47	A	98	89	0.03
48	A	82	74	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38431.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34833.9 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 HF/Def2TZVPP

A	B	C
0.46054	0.04171	0.04094

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.063	-0.164	-0.432
C2	2.032	-0.213	0.378
C3	0.770	0.580	0.224
C4	-0.471	-0.302	0.081
C5	-1.762	0.500	-0.023
C6	-2.997	-0.379	-0.167
H7	3.072	0.479	-1.293
H8	3.937	-0.762	-0.263
H9	2.076	-0.876	1.226
H10	0.647	1.218	1.094
H11	0.854	1.236	-0.635
H12	-0.360	-0.931	-0.797
H13	-0.532	-0.975	0.933
H14	-1.867	1.128	0.857
H15	-1.698	1.174	-0.872
H16	-3.897	0.220	-0.240
H17	-2.937	-0.995	-1.057
H18	-3.108	-1.041	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3119	2.4982	3.5734	4.8875	6.0697	1.0743	1.0725	2.0572	3.1746	2.6228	3.5273	3.9304	5.2567	4.9651	6.9732	6.0894	6.3321
C2	1.3119		1.4985	2.5218	3.8812	5.0613	2.0857	2.0829	1.0773	2.1171	2.1246	2.7602	2.7322	4.1509	4.1715	5.9768	5.2308	5.2152
C3	2.4982	1.4985		1.5287	2.5451	3.9066	2.7580	3.4735	2.1972	1.0871	1.0842	2.1450	2.1482	2.7666	2.7650	4.7036	4.2262	4.2279
C4	3.5734	2.5218	1.5287		1.5236	2.5398	3.8788	4.4446	2.8500	2.1420	2.1528	1.0857	1.0868	2.1438	2.1434	3.4807	2.8034	2.8044
C5	4.8875	3.8812	2.5451	1.5236		1.5225	4.9975	5.8416	4.2636	2.7511	2.7859	2.1471	2.1444	1.0861	1.0860	2.1641	2.1643	2.1645
C6	6.0697	5.0613	3.9066	2.5398	1.5225		6.2314	6.9450	5.2840	4.1741	4.2023	2.7665	2.7639	2.1438	2.1434	1.0832	1.0842	1.0843
H7	1.0743	2.0857	2.7580	3.8788	4.9975	6.2314		1.8306	3.0286	3.4821	2.4334	3.7433	4.4783	5.4249	4.8384	7.0523	6.1911	6.6636
H8	1.0725	2.0829	3.4735	4.4446	5.8416	6.9450	1.8306		2.3860	4.0726	3.6923	4.3335	4.6311	6.2053	5.9893	7.8950	6.9233	7.1134
H9	2.0572	1.0773	2.1972	2.8500	4.2636	5.2840	3.0286	2.3860		2.5383	3.0685	3.1669	2.6263	4.4377	4.7796	6.2466	5.5094	5.2143
H10	3.1746	2.1171	1.0871	2.1420	2.7511	4.1741	3.4821	4.0726	2.5383		1.7424	3.0353	2.4953	2.5267	3.0611	4.8399	4.7302	4.4013
H11	2.6228	2.1246	1.0842	2.1528	2.7859	4.2023	2.4334	3.6923	3.0685	1.7424		2.4895	3.0444	3.1052	2.5642	4.8747	4.4190	4.7564
H12	3.5273	2.7602	2.1450	1.0857	2.1471	2.7665	3.7433	4.3335	3.1669	3.0353	2.4895		1.7387	3.0402	2.4952	3.7606	2.5905	3.1232
H13	3.9304	2.7322	2.1482	1.0868	2.1444	2.7639	4.4783	4.6311	2.6263	2.4953	3.0444	1.7387		2.4913	3.0384	3.7578	3.1213	2.5882
H14	5.2567	4.1509	2.7666	2.1438	1.0861	2.1438	5.4249	6.2053	4.4377	2.5267	3.1052	3.0402	2.4913		1.7377	2.4795	3.0520	2.5045
H15	4.9651	4.1715	2.7650	2.1434	1.0860	2.1434	4.8384	5.9893	4.7796	3.0611	2.5642	2.4952	3.0384	1.7377		2.4787	2.5043	3.0518
H16	6.9732	5.9768	4.7036	3.4807	2.1641	1.0832	7.0523	7.8950	6.2466	4.8399	4.8747	3.7606	3.7578	2.4795	2.4787		1.7509	1.7509
H17	6.0894	5.2308	4.2262	2.8034	2.1643	1.0842	6.1911	6.9233	5.5094	4.7302	4.4190	2.5905	3.1213	3.0520	2.5043	1.7509		1.7507
H18	6.3321	5.2152	4.2279	2.8044	2.1645	1.0843	6.6636	7.1134	5.2143	4.4013	4.7564	3.1232	2.5882	2.5045	3.0518	1.7509	1.7507

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	125.338	C1	C2	H9	118.538
C2	C1	H7	121.559	C2	C1	H8	121.426
C2	C3	C4	112.824	C2	C3	H10	108.889
C2	C3	H11	109.649	C3	C2	H9	116.123
C3	C4	C5	112.993	C3	C4	H12	109.090
C3	C4	H13	109.279	C4	C3	H10	108.770
C4	C3	H11	109.788	C4	C5	C6	112.981
C4	C5	H14	109.322	C4	C5	H15	109.297
C5	C4	H12	109.608	C5	C4	H13	109.331
C5	C6	H16	111.187	C5	C6	H17	111.139
C5	C6	H18	111.145	C6	C5	H14	109.393
C6	C5	H15	109.364	H7	C1	H8	117.014
H10	C3	H11	106.728	H12	C4	H13	106.321
H14	C5	H15	106.262	H16	C6	H17	107.771
H16	C6	H18	107.762	H17	C6	H18	107.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.136
3	C	0.012
4	C	-0.053
5	C	-0.029
6	C	-0.184
7	H	0.051
8	H	0.069
9	H	0.063
10	H	0.045
11	H	0.042
12	H	0.040
13	H	0.030
14	H	0.027
15	H	0.028
16	H	0.060
17	H	0.048
18	H	0.047

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

	x	y	z	Total
	-0.424	0.098	0.116	0.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.922	-0.952	-0.583
y	-0.952	-41.290	-1.273
z	-0.583	-1.273	-39.516

Traceless
	x	y	z
x	-1.519	-0.952	-0.583
y	-0.952	-0.571	-1.273
z	-0.583	-1.273	2.090

Polar
3z²-r²	4.180
x²-y²	-0.632
xy	-0.952
xz	-0.583
yz	-1.273

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

	x	y	z
x	13.352	-0.143	-1.032
y	-0.143	9.021	-0.187
z	-1.032	-0.187	9.409

<r²> (average value of r²) Å²

<r²>	284.209
(<r²>)^1/2	16.859

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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