CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-235.714597
Energy at 298.15K	-235.726705
HF Energy	-235.714597
Nuclear repulsion energy	231.049849

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3003	58.55
2	A	3160	2993	0.02
3	A	3156	2989	50.94
4	A	3136	2970	0.25
5	A	3077	2914	0.03
6	A	3073	2910	5.36
7	A	1780	1685	0.71
8	A	1538	1456	8.65
9	A	1527	1446	3.29
10	A	1518	1437	0.25
11	A	1434	1358	0.20
12	A	1366	1293	0.35
13	A	1319	1249	0.05
14	A	1286	1218	0.21
15	A	1105	1046	0.56
16	A	1084	1026	0.81
17	A	1044	988	0.02
18	A	1020	966	1.24
19	A	863	817	1.40
20	A	784	742	0.59
21	A	518	490	0.33
22	A	310	293	0.00
23	A	193	183	0.03
24	A	183	173	0.00
25	A	16	15	0.02
26	B	3161	2993	65.60
27	B	3155	2988	0.10
28	B	3147	2981	4.03
29	B	3122	2957	5.68
30	B	3077	2914	61.19
31	B	3071	2908	36.89
32	B	1536	1454	2.35
33	B	1527	1446	8.41
34	B	1508	1428	0.89
35	B	1459	1382	3.71
36	B	1434	1358	3.15
37	B	1344	1273	12.03
38	B	1298	1229	0.17
39	B	1188	1125	0.22
40	B	1109	1050	5.84
41	B	1060	1004	3.05
42	B	925	876	6.87
43	B	816	773	4.18
44	B	760	719	29.74
45	B	561	531	5.87
46	B	359	340	0.97
47	B	218	206	0.03
48	B	20	19	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36756.0 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34808.0 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 M06-2X/6-31G*

A	B	C
0.28945	0.05056	0.04825

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.667	0.846
C2	-0.007	-0.667	0.846
C3	-0.007	1.589	-0.341
C4	0.007	-1.589	-0.341
C5	-1.270	2.457	-0.363
C6	1.270	-2.457	-0.363
H7	0.004	1.173	1.813
H8	-0.004	-1.173	1.813
H9	0.071	1.027	-1.276
H10	-0.071	-1.027	-1.276
H11	0.874	2.243	-0.297
H12	-0.874	-2.243	-0.297
H13	-1.258	3.156	-1.205
H14	-2.165	1.833	-0.446
H15	-1.357	3.042	0.559
H16	1.258	-3.156	-1.205
H17	2.165	-1.833	-0.446
H18	1.357	-3.042	0.559

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3344	1.5032	2.5497	2.5096	3.5804	1.0911	2.0786	2.1533	2.7165	2.1307	3.2482	3.4638	2.7829	2.7533	4.5148	3.5460	3.9571
C2	1.3344		2.5497	1.5032	3.5804	2.5096	2.0786	1.0911	2.7165	2.1533	3.2482	2.1307	4.5148	3.5460	3.9571	3.4638	2.7829	2.7533
C3	1.5032	2.5497		3.1789	1.5327	4.2437	2.1937	3.5027	1.0939	2.7793	1.0979	3.9295	2.1824	2.1737	2.1773	4.9862	4.0547	4.9109
C4	2.5497	1.5032	3.1789		4.2437	1.5327	3.5027	2.1937	2.7793	1.0939	3.9295	1.0979	4.9862	4.0547	4.9109	2.1824	2.1737	2.1773
C5	2.5096	3.5804	1.5327	4.2437		5.5325	2.8295	4.4177	2.1629	3.7966	2.1557	4.7176	1.0939	1.0940	1.0950	6.2133	5.4966	6.1637
C6	3.5804	2.5096	4.2437	1.5327	5.5325		4.4177	2.8295	3.7966	2.1629	4.7176	2.1557	6.2133	5.4966	6.1637	1.0939	1.0940	1.0950
H7	1.0911	2.0786	2.1937	3.5027	2.8295	4.4177		2.3458	3.0930	3.7929	2.5202	4.1095	3.8247	3.1998	2.6296	5.4235	4.3366	4.6004
H8	2.0786	1.0911	3.5027	2.1937	4.4177	2.8295	2.3458		3.7929	3.0930	4.1095	2.5202	5.4235	4.3366	4.6004	3.8247	3.1998	2.6296
H9	2.1533	2.7165	1.0939	2.7793	2.1629	3.7966	3.0930	3.7929		2.0591	1.7557	3.5420	2.5101	2.5172	3.0765	4.3485	3.6405	4.6450
H10	2.7165	2.1533	2.7793	1.0939	3.7966	2.1629	3.7929	3.0930	2.0591		3.5420	1.7557	4.3485	3.6405	4.6450	2.5101	2.5172	3.0765
H11	2.1307	3.2482	1.0979	3.9295	2.1557	4.7176	2.5202	4.1095	1.7557	3.5420		4.8145	2.4901	3.0697	2.5191	5.4880	4.2782	5.3752
H12	3.2482	2.1307	3.9295	1.0979	4.7176	2.1557	4.1095	2.5202	3.5420	1.7557	4.8145		5.4880	4.2782	5.3752	2.4901	3.0697	2.5191
H13	3.4638	4.5148	2.1824	4.9862	1.0939	6.2133	3.8247	5.4235	2.5101	4.3485	2.4901	5.4880		1.7743	1.7705	6.7941	6.0971	6.9537
H14	2.7829	3.5460	2.1737	4.0547	1.0940	5.4966	3.1998	4.3366	2.5172	3.6405	3.0697	4.2782	1.7743		1.7673	6.0971	5.6730	6.0970
H15	2.7533	3.9571	2.1773	4.9109	1.0950	6.1637	2.6296	4.6004	3.0765	4.6450	2.5191	5.3752	1.7705	1.7673		6.9537	6.0970	6.6610
H16	4.5148	3.4638	4.9862	2.1824	6.2133	1.0939	5.4235	3.8247	4.3485	2.5101	5.4880	2.4901	6.7941	6.0971	6.9537		1.7743	1.7705
H17	3.5460	2.7829	4.0547	2.1737	5.4966	1.0940	4.3366	3.1998	3.6405	2.5172	4.2782	3.0697	6.0971	5.6730	6.0970	1.7743		1.7673
H18	3.9571	2.7533	4.9109	2.1773	6.1637	1.0950	4.6004	2.6296	4.6450	3.0765	5.3752	2.5191	6.9537	6.0970	6.6610	1.7705	1.7673

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.836	C1	C2	H8	117.609
C1	C3	C5	111.508	C1	C3	H9	111.032
C1	C3	H11	109.005	C2	C1	C3	127.836
C2	C1	H7	117.609	C2	C4	C6	111.508
C2	C4	H10	111.032	C2	C4	H12	109.005
C3	C1	H7	114.536	C3	C5	H13	111.285
C3	C5	H14	110.587	C3	C5	H15	110.812
C4	C2	H8	114.536	C4	C6	H16	111.285
C4	C6	H17	110.587	C4	C6	H18	110.812
C5	C3	H9	109.736	C5	C3	H11	108.948
C6	C4	H10	109.736	C6	C4	H12	108.948
H9	C3	H11	106.459	H10	C4	H12	106.459
H13	C5	H14	108.386	H13	C5	H15	107.967
H14	C5	H15	107.677	H16	C6	H17	108.386
H16	C6	H18	107.967	H17	C6	H18	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.340
4	C	-0.340
5	C	-0.476
6	C	-0.476
7	H	0.142
8	H	0.142
9	H	0.158
10	H	0.158
11	H	0.163
12	H	0.163
13	H	0.159
14	H	0.165
15	H	0.157
16	H	0.159
17	H	0.165
18	H	0.157

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	-0.191	0.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.301	0.436	0.000
y	0.436	-38.229	0.000
z	0.000	0.000	-38.867

Traceless
	x	y	z
x	-2.753	0.436	0.000
y	0.436	1.855	0.000
z	0.000	0.000	0.898

Polar
3z²-r²	1.797
x²-y²	-3.072
xy	0.436
xz	0.000
yz	0.000

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

	x	y	z
x	7.519	-0.818	0.000
y	-0.818	12.506	0.000
z	0.000	0.000	8.673

<r²> (average value of r²) Å²

<r²>	255.444
(<r²>)^1/2	15.983

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

using model chemistry: M06-2X/6-31G*

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 ((Z)-hex-3-ene)

using model chemistry: M06-2X/6-31G*

States and conformations

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