CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-235.548778
Energy at 298.15K	-235.561129
HF Energy	-235.548778
Nuclear repulsion energy	230.807544

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3016	55.58
2	A	3156	2999	0.42
3	A	3149	2993	65.97
4	A	3122	2966	3.48
5	A	3070	2917	0.22
6	A	3054	2902	6.02
7	A	1771	1683	0.86
8	A	1536	1459	10.29
9	A	1525	1449	3.87
10	A	1515	1440	0.45
11	A	1434	1363	0.15
12	A	1365	1297	0.36
13	A	1322	1256	0.04
14	A	1289	1225	0.21
15	A	1105	1050	0.81
16	A	1086	1032	1.64
17	A	1044	992	0.09
18	A	1017	966	1.15
19	A	865	822	1.94
20	A	788	749	0.83
21	A	519	493	0.40
22	A	311	295	0.00
23	A	209	199	0.00
24	A	197	188	0.04
25	A	61	58	0.01
26	B	3156	2999	73.35
27	B	3151	2995	2.33
28	B	3146	2989	1.97
29	B	3111	2957	7.32
30	B	3069	2917	67.67
31	B	3052	2901	45.44
32	B	1534	1458	3.12
33	B	1525	1449	9.30
34	B	1505	1430	1.23
35	B	1459	1387	4.44
36	B	1433	1362	3.64
37	B	1343	1277	11.45
38	B	1300	1236	0.47
39	B	1193	1134	0.20
40	B	1110	1055	6.28
41	B	1063	1010	3.66
42	B	928	882	8.34
43	B	820	779	5.42
44	B	764	726	30.98
45	B	569	541	6.97
46	B	360	342	0.97
47	B	243	231	0.04
48	B	53	50	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36784.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34956.2 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 PBE1PBE/6-31G*

A	B	C
0.29338	0.05011	0.04780

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.668	0.841
C2	-0.005	-0.668	0.841
C3	-0.005	1.594	-0.338
C4	0.005	-1.594	-0.338
C5	-1.249	2.485	-0.361
C6	1.249	-2.485	-0.361
H7	0.002	1.170	1.811
H8	-0.002	-1.170	1.811
H9	0.064	1.033	-1.277
H10	-0.064	-1.033	-1.277
H11	0.888	2.234	-0.296
H12	-0.888	-2.234	-0.296
H13	-1.217	3.188	-1.200
H14	-2.159	1.882	-0.455
H15	-1.333	3.069	0.562
H16	1.217	-3.188	-1.200
H17	2.159	-1.882	-0.455
H18	1.333	-3.069	0.562

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	1.4990	2.5508	2.5138	3.5963	1.0918	2.0785	2.1502	2.7179	2.1269	3.2426	3.4661	2.7997	2.7630	4.5288	3.5810	3.9762
C2	1.3366		2.5508	1.4990	3.5963	2.5138	2.0785	1.0918	2.7179	2.1502	3.2426	2.1269	4.5288	3.5810	3.9762	3.4661	2.7997	2.7630
C3	1.4990	2.5508		3.1871	1.5300	4.2668	2.1903	3.5009	1.0954	2.7902	1.0999	3.9281	2.1806	2.1759	2.1795	5.0104	4.0964	4.9340
C4	2.5508	1.4990	3.1871		4.2668	1.5300	3.5009	2.1903	2.7902	1.0954	3.9281	1.0999	5.0104	4.0964	4.9340	2.1806	2.1759	2.1795
C5	2.5138	3.5963	1.5300	4.2668		5.5617	2.8304	4.4308	2.1607	3.8233	2.1524	4.7328	1.0956	1.0952	1.0963	6.2424	5.5402	6.1940
C6	3.5963	2.5138	4.2668	1.5300	5.5617		4.4308	2.8304	3.8233	2.1607	4.7328	2.1524	6.2424	5.5402	6.1940	1.0956	1.0952	1.0963
H7	1.0918	2.0785	2.1903	3.5009	2.8304	4.4308		2.3404	3.0914	3.7940	2.5211	4.1012	3.8246	3.2110	2.6359	5.4352	4.3709	4.6157
H8	2.0785	1.0918	3.5009	2.1903	4.4308	2.8304	2.3404		3.7940	3.0914	4.1012	2.5211	5.4352	4.3709	4.6157	3.8246	3.2110	2.6359
H9	2.1502	2.7179	1.0954	2.7902	2.1607	3.8233	3.0914	3.7940		2.0707	1.7555	3.5417	2.5082	2.5177	3.0788	4.3769	3.6831	4.6716
H10	2.7179	2.1502	2.7902	1.0954	3.8233	2.1607	3.7940	3.0914	2.0707		3.5417	1.7555	4.3769	3.6831	4.6716	2.5082	2.5177	3.0788
H11	2.1269	3.2426	1.0999	3.9281	2.1524	4.7328	2.5211	4.1012	1.7555	3.5417		4.8078	2.4818	3.0711	2.5231	5.5070	4.3111	5.3907
H12	3.2426	2.1269	3.9281	1.0999	4.7328	2.1524	4.1012	2.5211	3.5417	1.7555	4.8078		5.5070	4.3111	5.3907	2.4818	3.0711	2.5231
H13	3.4661	4.5288	2.1806	5.0104	1.0956	6.2424	3.8246	5.4352	2.5082	4.3769	2.4818	5.5070		1.7744	1.7704	6.8254	6.1372	6.9834
H14	2.7997	3.5810	2.1759	4.0964	1.0952	5.5402	3.2110	4.3709	2.5177	3.6831	3.0711	4.3111	1.7744		1.7680	6.1372	5.7287	6.1439
H15	2.7630	3.9762	2.1795	4.9340	1.0963	6.1940	2.6359	4.6157	3.0788	4.6716	2.5231	5.3907	1.7704	1.7680		6.9834	6.1439	6.6926
H16	4.5288	3.4661	5.0104	2.1806	6.2424	1.0956	5.4352	3.8246	4.3769	2.5082	5.5070	2.4818	6.8254	6.1372	6.9834		1.7744	1.7704
H17	3.5810	2.7997	4.0964	2.1759	5.5402	1.0952	4.3709	3.2110	3.6831	2.5177	4.3111	3.0711	6.1372	5.7287	6.1439	1.7744		1.7680
H18	3.9762	2.7630	4.9340	2.1795	6.1940	1.0963	4.6157	2.6359	4.6716	3.0788	5.3907	2.5231	6.9834	6.1439	6.6926	1.7704	1.7680

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	128.109	C1	C2	H8	117.367
C1	C3	C5	112.172	C1	C3	H9	110.985
C1	C3	H11	108.873	C2	C1	C3	128.109
C2	C1	H7	117.367	C2	C4	C6	112.172
C2	C4	H10	110.985	C2	C4	H12	108.873
C3	C1	H7	114.512	C3	C5	H13	111.229
C3	C5	H14	110.876	C3	C5	H15	111.100
C4	C2	H8	114.512	C4	C6	H16	111.229
C4	C6	H17	110.876	C4	C6	H18	111.100
C5	C3	H9	109.659	C5	C3	H11	108.756
C6	C4	H10	109.659	C6	C4	H12	108.756
H9	C3	H11	106.190	H10	C4	H12	106.190
H13	C5	H14	108.180	H13	C5	H15	107.749
H14	C5	H15	107.554	H16	C6	H17	108.180
H16	C6	H18	107.749	H17	C6	H18	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.369
4	C	-0.369
5	C	-0.518
6	C	-0.518
7	H	0.151
8	H	0.151
9	H	0.171
10	H	0.171
11	H	0.175
12	H	0.175
13	H	0.171
14	H	0.178
15	H	0.171
16	H	0.171
17	H	0.178
18	H	0.171

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	-0.197	0.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.976	0.456	0.000
y	0.456	-37.899	0.000
z	0.000	0.000	-38.510

Traceless
	x	y	z
x	-2.772	0.456	0.000
y	0.456	1.844	0.000
z	0.000	0.000	0.928

Polar
3z²-r²	1.856
x²-y²	-3.077
xy	0.456
xz	0.000
yz	0.000

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

	x	y	z
x	7.518	-0.877	0.000
y	-0.877	12.736	0.000
z	0.000	0.000	8.663

<r²> (average value of r²) Å²

<r²>	256.962
(<r²>)^1/2	16.030

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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