CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

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 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-234.414204
Energy at 298.15K	-234.426311
HF Energy	-234.414204
Nuclear repulsion energy	223.918950

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3041	65.14
2	A	3042	3025	11.98
3	A	3032	3015	53.32
4	A	3029	3012	15.72
5	A	3029	3012	32.32
6	A	3003	2986	5.24
7	A	2988	2972	27.21
8	A	2984	2967	11.05
9	A	2967	2951	37.08
10	A	2965	2949	13.37
11	A	2953	2937	34.93
12	A	2941	2925	23.68
13	A	1675	1665	0.37
14	A	1537	1528	4.96
15	A	1532	1523	6.27
16	A	1523	1515	8.39
17	A	1520	1512	1.39
18	A	1515	1507	6.77
19	A	1503	1495	1.87
20	A	1424	1416	1.46
21	A	1423	1415	2.97
22	A	1356	1349	2.13
23	A	1347	1339	0.44
24	A	1338	1331	0.59
25	A	1323	1315	0.04
26	A	1299	1292	3.56
27	A	1259	1252	0.11
28	A	1164	1157	0.03
29	A	1099	1093	2.99
30	A	1070	1064	0.30
31	A	1065	1059	6.68
32	A	1019	1014	8.72
33	A	983	978	30.08
34	A	975	969	1.17
35	A	923	918	3.13
36	A	878	873	2.60
37	A	858	854	1.63
38	A	763	759	1.73
39	A	743	739	2.77
40	A	529	526	0.23
41	A	379	376	1.30
42	A	306	305	0.75
43	A	283	282	1.24
44	A	242	241	0.07
45	A	203	202	1.02
46	A	146	145	0.39
47	A	91	90	0.10
48	A	73	73	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35676.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35480.3 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 BLYP/3-21G

A	B	C
0.47388	0.03949	0.03905

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.208	0.244	-0.154
C2	1.808	-0.342	-0.264
C3	0.754	0.037	0.480
C4	-0.652	-0.530	0.354
C5	-1.682	0.546	-0.130
C6	-3.127	-0.022	-0.212
H7	3.247	1.030	0.618
H8	3.945	-0.538	0.109
H9	3.529	0.683	-1.116
H10	1.677	-1.134	-1.012
H11	0.882	0.832	1.227
H12	-0.991	-0.918	1.335
H13	-0.653	-1.376	-0.356
H14	-1.365	0.917	-1.120
H15	-1.659	1.405	0.565
H16	-3.836	0.751	-0.556
H17	-3.172	-0.870	-0.917
H18	-3.460	-0.380	0.777

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5208	2.5422	3.9689	4.8989	6.3407	1.1022	1.1059	1.1059	2.2309	2.7682	4.6032	4.1912	4.7216	5.0543	7.0731	6.5207	6.7610
C2	1.5208		1.3445	2.5435	3.6038	4.9463	2.1749	2.1773	2.1771	1.0976	2.1117	3.2743	2.6711	3.5194	3.9697	5.7564	5.0505	5.3702
C3	2.5422	1.3445		1.5215	2.5622	3.9431	2.6872	3.2630	3.2659	2.1095	1.0983	2.1651	2.1625	2.7970	2.7748	4.7592	4.2647	4.2452
C4	3.9689	2.5435	1.5215		1.5661	2.5897	4.2082	4.6030	4.5953	2.7669	2.2292	1.1078	1.1049	2.1851	2.1914	3.5504	2.8428	2.8436
C5	4.8989	3.6038	2.5622	1.5661		1.5550	5.0092	5.7349	5.3056	3.8579	2.9149	2.1832	2.1923	1.1039	1.1053	2.2052	2.2007	2.2006
C6	6.3407	4.9463	3.9431	2.5897	1.5550		6.5140	7.0980	6.7547	4.9961	4.3443	2.7860	2.8250	2.1937	2.1900	1.1030	1.1038	1.1038
H7	1.1022	2.1749	2.6872	4.2082	5.0092	6.5140		1.7899	1.7902	3.1313	2.4511	4.7191	4.6851	4.9300	4.9207	7.1853	6.8682	6.8559
H8	1.1059	2.1773	3.2630	4.6030	5.7349	7.0980	1.7899		1.7789	2.5986	3.5366	5.0993	4.6960	5.6405	5.9481	7.9144	7.1976	7.4362
H9	1.1059	2.1771	3.2659	4.5953	5.3056	6.7547	1.7902	1.7789		2.5969	3.5389	5.3852	4.7232	4.8997	5.5012	7.3869	6.8817	7.3189
H10	2.2309	1.0976	2.1095	2.7669	3.8579	4.9961	3.1313	2.5986	2.5969		3.0842	3.5598	2.4325	3.6703	4.4791	5.8441	4.8571	5.4918
H11	2.7682	2.1117	1.0983	2.2292	2.9149	4.3443	2.4511	3.5366	3.5389	3.0842		2.5648	3.1205	3.2504	2.6872	5.0441	4.8914	4.5301
H12	4.6032	3.2743	2.1651	1.1078	2.1832	2.7860	4.7191	5.0993	5.3852	3.5598	2.5648		1.7844	3.0876	2.5366	3.8019	3.1356	2.5879
H13	4.1912	2.6711	2.1625	1.1049	2.1923	2.8250	4.6851	4.6960	4.7232	2.4325	3.1205	1.7844		2.5200	3.0979	3.8338	2.6303	3.1872
H14	4.7216	3.5194	2.7970	2.1851	1.1039	2.1937	4.9300	5.6405	4.8997	3.6703	3.2504	3.0876	2.5200		1.7790	2.5402	2.5492	3.1102
H15	5.0543	3.9697	2.7748	2.1914	1.1053	2.1900	4.9207	5.9481	5.5012	4.4791	2.6872	2.5366	3.0979	1.7790		2.5347	3.1081	2.5449
H16	7.0731	5.7564	4.7592	3.5504	2.2052	1.1030	7.1853	7.9144	7.3869	5.8441	5.0441	3.8019	3.8338	2.5402	2.5347		1.7879	1.7883
H17	6.5207	5.0505	4.2647	2.8428	2.2007	1.1038	6.8682	7.1976	6.8817	4.8571	4.8914	3.1356	2.6303	2.5492	3.1081	1.7879		1.7873
H18	6.7610	5.3702	4.2452	2.8436	2.2006	1.1038	6.8559	7.4362	7.3189	5.4918	4.5301	2.5879	3.1872	3.1102	2.5449	1.7883	1.7873

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.941	C1	C2	H10	115.917
C2	C1	H7	111.017	C2	C1	H8	110.987
C2	C1	H9	110.969	C2	C3	C4	125.005
C2	C3	H11	119.299	C3	C2	H10	119.142
C3	C4	C5	112.160	C3	C4	H12	109.869
C3	C4	H13	109.837	C4	C3	H11	115.680
C4	C5	C6	112.141	C4	C5	H14	108.611
C4	C5	H15	109.009	C5	C4	H12	108.247
C5	C4	H13	109.104	C5	C6	H16	110.977
C5	C6	H17	110.581	C5	C6	H18	110.570
C6	C5	H14	110.027	C6	C5	H15	109.654
H7	C1	H8	108.308	H7	C1	H9	108.338
H8	C1	H9	107.079	H12	C4	H13	107.499
H14	C5	H15	107.267	H16	C6	H17	108.229
H16	C6	H18	108.265	H17	C6	H18	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	C	-0.144
3	C	-0.125
4	C	-0.389
5	C	-0.336
6	C	-0.518
7	H	0.181
8	H	0.186
9	H	0.186
10	H	0.153
11	H	0.150
12	H	0.178
13	H	0.173
14	H	0.179
15	H	0.171
16	H	0.174
17	H	0.173
18	H	0.173

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

	x	y	z	Total
	0.020	0.057	-0.061	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.558	0.211	-0.690
y	0.211	-40.135	1.259
z	-0.690	1.259	-39.757

Traceless
	x	y	z
x	1.388	0.211	-0.690
y	0.211	-0.978	1.259
z	-0.690	1.259	-0.410

Polar
3z²-r²	-0.820
x²-y²	1.577
xy	0.211
xz	-0.690
yz	1.259

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

	x	y	z
x	13.007	-0.053	-1.004
y	-0.053	7.603	0.756
z	-1.004	0.756	7.823

<r²> (average value of r²) Å²

<r²>	300.371
(<r²>)^1/2	17.331

	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)-2-Hexene)

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)