CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.787408
Energy at 298.15K	-235.799485
HF Energy	-235.787408
Nuclear repulsion energy	226.506836

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_g	3048	3001	0.00
2	A_g	3044	2998	0.00
3	A_g	3041	2994	0.00
4	A_g	2998	2952	0.00
5	A_g	2975	2929	0.00
6	A_g	2950	2905	0.00
7	A_g	1688	1662	0.00
8	A_g	1475	1452	0.00
9	A_g	1468	1445	0.00
10	A_g	1451	1429	0.00
11	A_g	1378	1357	0.00
12	A_g	1314	1294	0.00
13	A_g	1306	1286	0.00
14	A_g	1261	1241	0.00
15	A_g	1163	1145	0.00
16	A_g	1062	1046	0.00
17	A_g	984	969	0.00
18	A_g	889	876	0.00
19	A_g	818	806	0.00
20	A_g	739	728	0.00
21	A_g	462	455	0.00
22	A_g	318	313	0.00
23	A_g	226	222	0.00
24	A_g	117	116	0.00
25	A_u	3052	3006	111.38
26	A_u	3047	3000	80.11
27	A_u	3041	2994	50.62
28	A_u	2996	2951	18.13
29	A_u	2974	2929	87.23
30	A_u	2949	2904	68.82
31	A_u	1475	1453	7.84
32	A_u	1468	1445	12.16
33	A_u	1450	1428	6.06
34	A_u	1378	1357	2.07
35	A_u	1352	1331	3.50
36	A_u	1294	1275	12.64
37	A_u	1242	1223	0.66
38	A_u	1096	1079	2.31
39	A_u	1064	1048	3.15
40	A_u	1021	1005	7.53
41	A_u	971	956	35.55
42	A_u	888	875	7.94
43	A_u	781	769	5.13
44	A_u	479	471	1.69
45	A_u	313	308	0.97
46	A_u	181	178	0.27
47	A_u	115	113	0.84
48	A_u	46	46	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35423.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34881.9 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 B97D3/aug-cc-pVTZ

A	B	C
0.44286	0.04176	0.04062

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.007	-0.668
C2	-0.003	-0.007	0.668
C3	1.228	0.003	-1.534
C4	-1.228	-0.003	1.534
C5	1.305	-1.234	-2.443
C6	-1.305	1.234	2.443
H7	-0.954	0.001	-1.196
H8	0.954	-0.001	1.196
H9	1.231	0.904	-2.165
H10	2.124	0.059	-0.904
H11	-1.231	-0.904	2.165
H12	-2.124	-0.059	0.904
H13	2.188	-1.196	-3.090
H14	1.355	-2.151	-1.846
H15	0.420	-1.304	-3.086
H16	-2.188	1.196	3.090
H17	-1.355	2.151	1.846
H18	-0.420	1.304	3.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3355	1.5005	2.5228	2.5276	3.5908	1.0931	2.0920	2.1341	2.1348	3.2218	2.6460	3.4768	2.8063	2.7823	4.5092	3.5721	3.9937
C2	1.3355		2.5228	1.5005	3.5908	2.5276	2.0920	1.0931	3.2218	2.6460	2.1341	2.1348	4.5092	3.5721	3.9937	3.4768	2.8063	2.7823
C3	1.5005	2.5228		3.9305	1.5374	4.8736	2.2083	2.7437	1.0997	1.0966	4.5341	4.1459	2.1861	2.1802	2.1839	5.8715	4.7660	5.0749
C4	2.5228	1.5005	3.9305		4.8736	1.5374	2.7437	2.2083	4.5341	4.1459	1.0997	1.0966	5.8715	4.7660	5.0749	2.1861	2.1802	2.1839
C5	2.5276	3.5908	1.5374	4.8736		6.0648	2.8608	3.8583	2.1572	2.1708	5.2707	4.9341	1.0952	1.0949	1.0958	6.9800	6.0775	6.3237
C6	3.5908	2.5276	4.8736	1.5374	6.0648		3.8583	2.8608	5.2707	4.9341	2.1572	2.1708	6.9800	6.0775	6.3237	1.0952	1.0949	1.0958
H7	1.0931	2.0920	2.2083	2.7437	2.8608	3.8583		3.0593	2.5554	3.0924	3.4918	2.4048	3.8590	3.2228	2.6765	4.6171	3.7467	4.5073
H8	2.0920	1.0931	2.7437	2.2083	3.8583	2.8608	3.0593		3.4918	2.4048	2.5554	3.0924	4.6171	3.7467	4.5073	3.8590	3.2228	2.6765
H9	2.1341	3.2218	1.0997	4.5341	2.1572	5.2707	2.5554	3.4918		1.7609	5.2995	4.6485	2.4856	3.0736	2.5255	6.2764	4.9335	5.5194
H10	2.1348	2.6460	1.0966	4.1459	2.1708	4.9341	3.0924	2.4048	1.7609		4.6485	4.6188	2.5211	2.5224	3.0857	5.9866	4.9039	4.8933
H11	3.2218	2.1341	4.5341	1.0997	5.2707	2.1572	3.4918	2.5554	5.2995	4.6485		1.7609	6.2764	4.9335	5.5194	2.4856	3.0736	2.5255
H12	2.6460	2.1348	4.1459	1.0966	4.9341	2.1708	2.4048	3.0924	4.6485	4.6188	1.7609		5.9866	4.9039	4.8933	2.5211	2.5224	3.0857
H13	3.4768	4.5092	2.1861	5.8715	1.0952	6.9800	3.8590	4.6171	2.4856	2.5211	6.2764	5.9866		1.7752	1.7711	7.9410	6.9370	7.1549
H14	2.8063	3.5721	2.1802	4.7660	1.0949	6.0775	3.2228	3.7467	3.0736	2.5224	4.9335	4.9039	1.7752		1.7689	6.9370	6.2839	6.2781
H15	2.7823	3.9937	2.1839	5.0749	1.0958	6.3237	2.6765	4.5073	2.5255	3.0857	5.5194	4.8933	1.7711	1.7689		7.1549	6.2781	6.7527
H16	4.5092	3.4768	5.8715	2.1861	6.9800	1.0952	4.6171	3.8590	6.2764	5.9866	2.4856	2.5211	7.9410	6.9370	7.1549		1.7752	1.7711
H17	3.5721	2.8063	4.7660	2.1802	6.0775	1.0949	3.7467	3.2228	4.9335	4.9039	3.0736	2.5224	6.9370	6.2839	6.2781	1.7752		1.7689
H18	3.9937	2.7823	5.0749	2.1839	6.3237	1.0958	4.5073	2.6765	5.5194	4.8933	2.5255	3.0857	7.1549	6.2781	6.7527	1.7711	1.7689

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.537	C1	C2	H8	118.609
C1	C3	C5	112.608	C1	C3	H9	109.347
C1	C3	H10	109.584	C2	C1	C3	125.537
C2	C1	H7	118.609	C2	C4	C6	112.608
C2	C4	H11	109.347	C2	C4	H12	109.584
C3	C1	H7	115.840	C3	C5	H13	111.170
C3	C5	H14	110.717	C3	C5	H15	110.956
C4	C2	H8	115.840	C4	C6	H16	111.170
C4	C6	H17	110.717	C4	C6	H18	110.956
C5	C3	H9	108.637	C5	C3	H10	109.879
C6	C4	H11	108.637	C6	C4	H12	109.879
H9	C3	H10	106.599	H11	C4	H12	106.599
H13	C5	H14	108.304	H13	C5	H15	107.870
H14	C5	H15	107.691	H16	C6	H17	108.304
H16	C6	H18	107.870	H17	C6	H18	107.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.283
2	C	-0.283
3	C	0.103
4	C	0.103
5	C	-0.557
6	C	-0.557
7	H	0.130
8	H	0.130
9	H	0.086
10	H	0.095
11	H	0.086
12	H	0.095
13	H	0.098
14	H	0.181
15	H	0.146
16	H	0.098
17	H	0.181
18	H	0.146

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.300	-0.047	-0.049
y	-0.047	-42.140	-0.659
z	-0.049	-0.659	-39.151

Traceless
	x	y	z
x	1.345	-0.047	-0.049
y	-0.047	-2.914	-0.659
z	-0.049	-0.659	1.569

Polar
3z²-r²	3.138
x²-y²	2.840
xy	-0.047
xz	-0.049
yz	-0.659

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

	x	y	z
x	11.482	-0.448	-2.091
y	-0.448	10.472	1.309
z	-2.091	1.309	14.966

<r²> (average value of r²) Å²

<r²>	290.610
(<r²>)^1/2	17.047

All results from a given calculation for C₆H₁₂ ((E)-hex-3-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 ((E)-hex-3-ene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)