CCCBDB calculation results Page

using model chemistry: B3LYP/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-233.025496
Energy at 298.15K	-233.037363
HF Energy	-233.025496
Nuclear repulsion energy	227.218079

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3112	1.38
2	A	3480	3105	4.35
3	A	3478	3104	2.46
4	A	3452	3081	4.23
5	A	3441	3071	1.03
6	A	3440	3070	1.56
7	A	3435	3065	0.68
8	A	3414	3047	12.53
9	A	3341	2982	6.42
10	A	3326	2968	1.22
11	A	3310	2953	3.15
12	A	3299	2944	1.60
13	A	1877	1675	0.80
14	A	1699	1516	2.44
15	A	1690	1508	3.56
16	A	1683	1502	3.22
17	A	1677	1497	0.14
18	A	1673	1493	3.84
19	A	1660	1482	1.04
20	A	1579	1409	0.34
21	A	1576	1406	0.94
22	A	1543	1377	8.44
23	A	1513	1350	1.63
24	A	1428	1275	0.03
25	A	1411	1259	14.71
26	A	1379	1231	0.21
27	A	1356	1210	0.15
28	A	1259	1123	2.25
29	A	1203	1074	1.16
30	A	1154	1030	0.19
31	A	1143	1020	0.83
32	A	1133	1011	0.44
33	A	1079	963	0.27
34	A	1070	955	3.06
35	A	984	878	3.16
36	A	974	869	3.50
37	A	941	840	2.37
38	A	803	717	3.65
39	A	754	673	17.56
40	A	599	534	7.24
41	A	486	434	0.54
42	A	376	335	0.07
43	A	292	261	0.01
44	A	234	209	0.00
45	A	202	181	0.06
46	A	114	102	0.13
47	A	87	77	0.00
48	A	45	40	0.06

Unscaled Zero Point Vibrational Energy (zpe) 39789.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35508.0 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 B3LYP/STO-3G

A	B	C
0.27154	0.04870	0.04475

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	0.975	-0.076
C2	2.020	-0.480	-0.146
C3	0.796	-0.955	0.132
C4	-0.436	-0.154	0.574
C5	-1.605	-0.260	-0.465
C6	-2.870	0.520	-0.007
H7	1.681	1.655	0.226
H8	3.318	1.077	0.646
H9	2.869	1.303	-1.059
H10	2.797	-1.194	-0.457
H11	0.621	-2.036	0.030
H12	-0.178	0.907	0.723
H13	-0.794	-0.545	1.545
H14	-1.261	0.133	-1.437
H15	-1.861	-1.323	-0.613
H16	-3.673	0.426	-0.754
H17	-3.243	0.129	0.952
H18	-2.642	1.589	0.123

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5304	2.5756	3.2020	4.2937	5.3792	1.0988	1.1037	1.1036	2.2237	3.5451	2.7849	3.9643	4.0780	4.9496	6.2238	5.8849	5.1723
C2	1.5304		1.3418	2.5797	3.6449	4.9931	2.1934	2.1764	2.1759	1.1005	2.0996	2.7401	3.2830	3.5792	3.9990	5.7964	5.4104	5.1079
C3	2.5756	1.3418		1.5342	2.5691	3.9539	2.7570	3.2789	3.2885	2.0999	1.1005	2.1824	2.1657	2.8069	2.7841	4.7604	4.2612	4.2770
C4	3.2020	2.5797	1.5342		1.5672	2.5917	2.8058	3.9507	3.9639	3.5494	2.2267	1.1020	1.1065	2.1932	2.1929	3.5467	2.8465	2.8479
C5	4.2937	3.6449	2.5691	1.5672		1.5557	3.8651	5.2201	4.7762	4.4996	2.8904	2.1928	2.1860	1.1039	1.1040	2.1984	2.2008	2.2005
C6	5.3792	4.9931	3.9539	2.5917	1.5557		4.6962	6.2470	5.8875	5.9379	4.3275	2.8162	2.8029	2.1874	2.1873	1.1009	1.1009	1.1008
H7	1.0988	2.1934	2.7570	2.8058	3.8651	4.6962		1.7857	1.7855	3.1353	3.8452	2.0639	3.5640	3.7070	4.7034	5.5800	5.2058	4.3251
H8	1.1037	2.1764	3.2789	3.9507	5.2201	6.2470	1.7857		1.7775	2.5784	4.1645	3.5003	4.5101	5.1187	5.8454	7.1592	6.6357	6.0048
H9	1.1036	2.1759	3.2885	3.9639	4.7762	5.8875	1.7855	1.7775		2.5697	4.1701	3.5518	4.8594	4.3100	5.4293	6.6080	6.5410	5.6443
H10	2.2237	1.1005	2.0999	3.5494	4.4996	5.9379	3.1353	2.5784	2.5697		2.3832	3.8286	4.1621	4.3811	4.6627	6.6764	6.3418	6.1378
H11	3.5451	2.0996	1.1005	2.2267	2.8904	4.3275	3.8452	4.1645	4.1701	2.3832		3.1278	2.5536	3.2256	2.6617	5.0119	4.5245	4.8791
H12	2.7849	2.7401	2.1824	1.1020	2.1928	2.8162	2.0639	3.5003	3.5518	3.8286	3.1278		1.7792	2.5377	3.0975	3.8249	3.1708	2.6267
H13	3.9643	3.2830	2.1657	1.1065	2.1860	2.8029	3.5640	4.5101	4.8594	4.1621	2.5536	1.7792		3.0944	2.5303	3.8107	2.6087	3.1620
H14	4.0780	3.5792	2.8069	2.1932	1.1039	2.1874	3.7070	5.1187	4.3100	4.3811	3.2256	2.5377	3.0944		1.7781	2.5236	3.1044	2.5420
H15	4.9496	3.9990	2.7841	2.1929	1.1040	2.1873	4.7034	5.8454	5.4293	4.6627	2.6617	3.0975	2.5303	1.7781		2.5225	2.5432	3.1041
H16	6.2238	5.7964	4.7604	3.5467	2.1984	1.1009	5.5800	7.1592	6.6080	6.6764	5.0119	3.8249	3.8107	2.5236	2.5225		1.7848	1.7845
H17	5.8849	5.4104	4.2612	2.8465	2.2008	1.1009	5.2058	6.6357	6.5410	6.3418	4.5245	3.1708	2.6087	3.1044	2.5432	1.7848		1.7838
H18	5.1723	5.1079	4.2770	2.8479	2.2005	1.1008	4.3251	6.0048	5.6443	6.1378	4.8791	2.6267	3.1620	2.5420	3.1041	1.7845	1.7838

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.344	C1	C2	H10	114.402
C2	C1	H7	112.032	C2	C1	H8	110.379
C2	C1	H9	110.345	C2	C3	C4	127.400
C2	C3	H11	118.226	C3	C2	H10	118.253
C3	C4	C5	111.856	C3	C4	H12	110.694
C3	C4	H13	109.121	C4	C3	H11	114.370
C4	C5	C6	112.181	C4	C5	H14	109.155
C4	C5	H15	109.130	C5	C4	H12	109.234
C5	C4	H13	108.461	C5	C6	H16	110.522
C5	C6	H17	110.713	C5	C6	H18	110.694
C6	C5	H14	109.490	C6	C5	H15	109.473
H7	C1	H8	108.336	H7	C1	H9	108.329
H8	C1	H9	107.267	H12	C4	H13	107.345
H14	C5	H16	93.742	H16	C6	H17	108.310
H16	C6	H18	108.289	H17	C6	H18	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.225
2	C	-0.080
3	C	-0.083
4	C	-0.137
5	C	-0.125
6	C	-0.218
7	H	0.078
8	H	0.079
9	H	0.079
10	H	0.068
11	H	0.067
12	H	0.071
13	H	0.073
14	H	0.070
15	H	0.068
16	H	0.073
17	H	0.071
18	H	0.071

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

	x	y	z	Total
	-0.090	0.171	-0.004	0.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.305	0.614	-0.433
y	0.614	-36.430	0.061
z	-0.433	0.061	-37.636

Traceless
	x	y	z
x	0.728	0.614	-0.433
y	0.614	0.541	0.061
z	-0.433	0.061	-1.269

Polar
3z²-r²	-2.537
x²-y²	0.124
xy	0.614
xz	-0.433
yz	0.061

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

	x	y	z
x	7.234	0.559	-0.549
y	0.559	4.890	-0.003
z	-0.549	-0.003	3.674

<r²> (average value of r²) Å²

<r²>	265.120
(<r²>)^1/2	16.282

	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-2-ene)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)