CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.783239
Energy at 298.15K	-235.795443
HF Energy	-235.783239
Nuclear repulsion energy	227.696734

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3111	22.71
2	A	3076	3029	7.13
3	A	3063	3016	32.91
4	A	3041	2994	46.18
5	A	3036	2989	69.62
6	A	3010	2964	46.70
7	A	2991	2945	6.10
8	A	2976	2931	13.49
9	A	2971	2926	47.33
10	A	2962	2917	62.05
11	A	2953	2908	0.35
12	A	2943	2898	14.77
13	A	1662	1637	19.76
14	A	1480	1457	6.08
15	A	1471	1448	6.25
16	A	1467	1445	1.36
17	A	1456	1433	0.57
18	A	1449	1427	2.09
19	A	1425	1403	0.87
20	A	1383	1362	1.43
21	A	1360	1339	0.83
22	A	1326	1306	0.76
23	A	1310	1290	0.63
24	A	1299	1279	0.10
25	A	1287	1267	0.54
26	A	1250	1231	3.46
27	A	1223	1205	0.06
28	A	1173	1155	0.28
29	A	1101	1084	2.34
30	A	1038	1022	0.31
31	A	1030	1014	6.39
32	A	1003	988	12.54
33	A	998	982	1.51
34	A	925	911	2.20
35	A	909	895	9.59
36	A	907	894	30.04
37	A	883	869	1.14
38	A	783	771	1.03
39	A	719	708	2.91
40	A	637	627	11.60
41	A	451	444	1.37
42	A	352	346	0.11
43	A	351	346	0.60
44	A	236	232	0.00
45	A	172	169	0.03
46	A	114	112	0.06
47	A	73	72	0.04
48	A	65	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35473.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34930.8 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 B97D3/aug-cc-pVTZ

A	B	C
0.44822	0.04149	0.04074

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.077	-0.191	-0.441
C2	2.038	-0.191	0.396
C3	0.776	0.596	0.214
C4	-0.472	-0.296	0.097
C5	-1.771	0.500	-0.043
C6	-3.009	-0.391	-0.161
H7	3.079	0.422	-1.341
H8	3.960	-0.796	-0.257
H9	2.078	-0.824	1.285
H10	0.640	1.270	1.074
H11	0.860	1.232	-0.675
H12	-0.353	-0.963	-0.767
H13	-0.536	-0.947	0.980
H14	-1.879	1.168	0.823
H15	-1.701	1.152	-0.924
H16	-3.923	0.203	-0.261
H17	-2.939	-1.048	-1.036
H18	-3.120	-1.030	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3339	2.5187	3.5905	4.9131	6.0957	1.0885	1.0864	2.0924	3.2193	2.6449	3.5305	3.9552	5.2916	4.9865	7.0137	6.1061	6.3608
C2	1.3339		1.4992	2.5299	3.8966	5.0821	2.1158	2.1176	1.0918	2.1330	2.1365	2.7687	2.7458	4.1683	4.1871	6.0110	5.2501	5.2363
C3	2.5187	1.4992		1.5380	2.5617	3.9294	2.7849	3.5070	2.2044	1.1004	1.0972	2.1605	2.1652	2.7827	2.7821	4.7395	4.2507	4.2519
C4	3.5905	2.5299	1.5380		1.5305	2.5524	3.8974	4.4734	2.8618	2.1550	2.1692	1.0980	1.0989	2.1565	2.1566	3.5062	2.8176	2.8186
C5	4.9131	3.8966	2.5617	1.5305		1.5299	5.0216	5.8796	4.2816	2.7669	2.8033	2.1628	2.1600	1.0985	1.0983	2.1836	2.1787	2.1786
C6	6.0957	5.0821	3.9294	2.5524	1.5299		6.2546	6.9812	5.3062	4.1956	4.2272	2.7841	2.7796	2.1624	2.1619	1.0951	1.0961	1.0962
H7	1.0885	2.1158	2.7849	3.8974	5.0216	6.2546		1.8531	3.0741	3.5352	2.4548	3.7449	4.5087	5.4607	4.8538	7.0888	6.2029	6.6930
H8	1.0864	2.1176	3.5070	4.4734	5.8796	6.9812	1.8531		2.4330	4.1303	3.7284	4.3456	4.6652	6.2540	6.0239	7.9463	6.9475	7.1510
H9	2.0924	1.0918	2.2044	2.8618	4.2816	5.3062	3.0741	2.4330		2.5493	3.0914	3.1839	2.6345	4.4542	4.8027	6.2819	5.5326	5.2322
H10	3.2193	2.1330	1.1004	2.1550	2.7669	4.1956	3.5352	4.1303	2.5493		1.7630	3.0598	2.5120	2.5338	3.0801	4.8733	4.7580	4.4220
H11	2.6449	2.1365	1.0972	2.1692	2.8033	4.2272	2.4548	3.7284	3.0914	1.7630		2.5098	3.0722	3.1221	2.5743	4.9103	4.4456	4.7866
H12	3.5305	2.7687	2.1605	1.0980	2.1628	2.7841	3.7449	4.3456	3.1839	3.0598	2.5098		1.7564	3.0656	2.5134	3.7904	2.6021	3.1437
H13	3.9552	2.7458	2.1652	1.0989	2.1600	2.7796	4.5087	4.6652	2.6345	2.5120	3.0722	1.7564		2.5104	3.0640	3.7865	3.1384	2.5980
H14	5.2916	4.1683	2.7827	2.1565	1.0985	2.1624	5.4607	6.2540	4.4542	2.5338	3.1221	3.0656	2.5104		1.7555	2.5072	3.0803	2.5261
H15	4.9865	4.1871	2.7821	2.1566	1.0983	2.1619	4.8538	6.0239	4.8027	3.0801	2.5743	2.5134	3.0640	1.7555		2.5057	2.5267	3.0798
H16	7.0137	6.0110	4.7395	3.5062	2.1836	1.0951	7.0888	7.9463	6.2819	4.8733	4.9103	3.7904	3.7865	2.5072	2.5057		1.7701	1.7702
H17	6.1061	5.2501	4.2507	2.8176	2.1787	1.0961	6.2029	6.9475	5.5326	4.7580	4.4456	2.6021	3.1384	3.0803	2.5267	1.7701		1.7683
H18	6.3608	5.2363	4.2519	2.8186	2.1786	1.0962	6.6930	7.1510	5.2322	4.4220	4.7866	3.1437	2.5980	2.5261	3.0798	1.7702	1.7683

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	125.405	C1	C2	H9	118.884
C2	C1	H7	121.392	C2	C1	H8	121.738
C2	C3	C4	112.804	C2	C3	H10	109.317
C2	C3	H11	109.777	C3	C2	H9	115.700
C3	C4	C5	113.196	C3	C4	H12	108.953
C3	C4	H13	109.263	C4	C3	H10	108.387
C4	C3	H11	109.667	C4	C5	C6	113.027
C4	C5	H14	109.126	C4	C5	H15	109.142
C5	C4	H12	109.643	C5	C4	H13	109.374
C5	C6	H16	111.507	C5	C6	H17	111.049
C5	C6	H18	111.038	C6	C5	H14	109.622
C6	C5	H15	109.595	H7	C1	H8	116.870
H10	C3	H11	106.693	H12	C4	H13	106.169
H14	C5	H15	106.090	H16	C6	H17	107.766
H16	C6	H18	107.777	H17	C6	H18	107.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.710
2	C	-0.144
3	C	0.175
4	C	-0.027
5	C	-0.082
6	C	-0.612
7	H	0.084
8	H	0.264
9	H	0.159
10	H	0.089
11	H	0.020
12	H	0.130
13	H	0.093
14	H	0.101
15	H	0.088
16	H	0.090
17	H	0.140
18	H	0.143

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

	x	y	z	Total
	-0.483	0.117	0.111	0.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.077	-0.906	-0.430
y	-0.906	-41.377	-1.035
z	-0.430	-1.035	-39.571

Traceless
	x	y	z
x	-1.604	-0.906	-0.430
y	-0.906	-0.552	-1.035
z	-0.430	-1.035	2.156

Polar
3z²-r²	4.312
x²-y²	-0.701
xy	-0.906
xz	-0.430
yz	-1.035

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

	x	y	z
x	15.341	-0.204	-0.824
y	-0.204	10.452	-0.134
z	-0.824	-0.134	10.486

<r²> (average value of r²) Å²

<r²>	285.999
(<r²>)^1/2	16.912

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

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