CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-235.586896
Energy at 298.15K	-235.599107
HF Energy	-235.586896
Nuclear repulsion energy	226.732438

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3016	49.05
2	A	3146	3002	30.46
3	A	3144	3001	25.84
4	A	3142	2998	4.78
5	A	3138	2994	44.82
6	A	3110	2968	22.00
7	A	3103	2961	20.14
8	A	3080	2939	7.38
9	A	3058	2918	40.72
10	A	3055	2916	22.04
11	A	3048	2908	35.98
12	A	3029	2890	25.53
13	A	1779	1698	0.44
14	A	1518	1449	5.26
15	A	1509	1440	6.27
16	A	1502	1434	2.35
17	A	1501	1433	7.79
18	A	1488	1420	5.91
19	A	1485	1417	2.36
20	A	1423	1358	1.61
21	A	1422	1357	2.55
22	A	1398	1335	0.88
23	A	1348	1287	0.94
24	A	1341	1279	0.43
25	A	1323	1262	0.03
26	A	1291	1232	5.94
27	A	1257	1199	0.51
28	A	1188	1133	0.04
29	A	1124	1073	1.37
30	A	1113	1062	2.47
31	A	1072	1023	1.88
32	A	1068	1019	0.22
33	A	1048	1000	7.84
34	A	1012	966	28.29
35	A	935	892	6.52
36	A	912	870	2.53
37	A	878	838	0.41
38	A	783	747	0.66
39	A	747	713	3.10
40	A	533	509	0.16
41	A	391	373	1.21
42	A	312	298	0.78
43	A	286	273	1.46
44	A	249	238	0.05
45	A	211	201	0.79
46	A	143	136	0.29
47	A	99	94	0.04
48	A	76	73	0.23

Unscaled Zero Point Vibrational Energy (zpe) 36487.7 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 34820.2 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 HSEh1PBE/6-31G**

A	B	C
0.50157	0.04032	0.03982

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.176	0.215	-0.158
C2	1.800	-0.366	-0.218
C3	0.738	0.105	0.437
C4	-0.642	-0.469	0.372
C5	-1.678	0.519	-0.172
C6	-3.089	-0.055	-0.190
H7	3.212	1.094	0.491
H8	3.901	-0.516	0.221
H9	3.527	0.513	-1.154
H10	1.674	-1.247	-0.849
H11	0.862	0.989	1.066
H12	-0.958	-0.785	1.378
H13	-0.638	-1.375	-0.248
H14	-1.383	0.822	-1.184
H15	-1.659	1.433	0.437
H16	-3.812	0.667	-0.582
H17	-3.143	-0.952	-0.816
H18	-3.414	-0.337	0.817

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4943	2.5115	3.9151	4.8641	6.2710	1.0939	1.0969	1.0969	2.2073	2.7304	4.5219	4.1330	4.7121	5.0213	7.0152	6.4595	6.6850
C2	1.4943		1.3332	2.5149	3.5898	4.8993	2.1510	2.1516	2.1516	1.0916	2.0895	3.2140	2.6391	3.5321	3.9532	5.7178	5.0138	5.3164
C3	2.5115	1.3332		1.4967	2.5264	3.8817	2.6646	3.2302	3.2359	2.0871	1.0926	2.1343	2.1339	2.7639	2.7403	4.6966	4.2134	4.1935
C4	3.9151	2.5149	1.4967		1.5314	2.5444	4.1609	4.5461	4.5470	2.7312	2.2071	1.1006	1.0978	2.1531	2.1574	3.4995	2.8105	2.8106
C5	4.8641	3.5898	2.5264	1.5314		1.5229	4.9685	5.6883	5.2973	3.8489	2.8650	2.1495	2.1624	1.0969	1.0981	2.1774	2.1736	2.1735
C6	6.2710	4.8993	3.8817	2.5444	1.5229		6.4410	7.0174	6.7099	4.9536	4.2754	2.7447	2.7848	2.1605	2.1567	1.0942	1.0956	1.0956
H7	1.0939	2.1510	2.6646	4.1609	4.9685	6.4410		1.7721	1.7722	3.1057	2.4217	4.6589	4.6331	4.8978	4.8827	7.1179	6.8031	6.7869
H8	1.0969	2.1516	3.2302	4.5461	5.6883	7.0174	1.7721		1.7577	2.5775	3.4951	5.0019	4.6435	5.6290	5.8954	7.8443	7.1336	7.3418
H9	1.0969	2.1516	3.2359	4.5470	5.2973	6.7099	1.7722	1.7577		2.5745	3.5011	5.3111	4.6619	4.9197	5.5015	7.3625	6.8375	7.2656
H10	2.2073	1.0916	2.0871	2.7312	3.8489	4.9536	3.1057	2.5775	2.5745		3.0545	3.4781	2.3918	3.7064	4.4655	5.8159	4.8257	5.4305
H11	2.7304	2.0895	1.0926	2.2071	2.8650	4.2754	2.4217	3.4951	3.5011	3.0545		2.5603	3.0930	3.1827	2.6358	4.9664	4.8325	4.4841
H12	4.5219	3.2140	2.1343	1.1006	2.1495	2.7447	4.6589	5.0019	5.3111	3.4781	2.5603		1.7589	3.0537	2.5090	3.7544	3.1011	2.5590
H13	4.1330	2.6391	2.1339	1.0978	2.1624	2.7848	4.6331	4.6435	4.6619	2.3918	3.0930	1.7589		2.5020	3.0652	3.7889	2.6034	3.1496
H14	4.7121	3.5321	2.7639	2.1531	1.0969	2.1605	4.8978	5.6290	4.9197	3.7064	3.1827	3.0537	2.5020		1.7532	2.5070	2.5265	3.0782
H15	5.0213	3.9532	2.7403	2.1574	1.0981	2.1567	4.8827	5.8954	5.5015	4.4655	2.6358	2.5090	3.0652	1.7532		2.5019	3.0759	2.5219
H16	7.0152	5.7178	4.6966	3.4995	2.1774	1.0942	7.1179	7.8443	7.3625	5.8159	4.9664	3.7544	3.7889	2.5070	2.5019		1.7676	1.7680
H17	6.4595	5.0138	4.2134	2.8105	2.1736	1.0956	6.8031	7.1336	6.8375	4.8257	4.8325	3.1011	2.6034	2.5265	3.0759	1.7676		1.7663
H18	6.6850	5.3164	4.1935	2.8106	2.1735	1.0956	6.7869	7.3418	7.2656	5.4305	4.4841	2.5590	3.1496	3.0782	2.5219	1.7680	1.7663

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	125.209	C1	C2	H10	116.336
C2	C1	H7	111.480	C2	C1	H8	111.342
C2	C1	H9	111.347	C2	C3	C4	125.321
C2	C3	H11	118.600	C3	C2	H10	118.454
C3	C4	C5	113.086	C3	C4	H12	109.579
C3	C4	H13	109.711	C4	C3	H11	116.074
C4	C5	C6	112.830	C4	C5	H14	108.882
C4	C5	H15	109.149	C5	C4	H12	108.395
C5	C4	H13	109.557	C5	C6	H16	111.560
C5	C6	H17	111.170	C5	C6	H18	111.162
C6	C5	H14	110.048	C6	C5	H15	109.684
H7	C1	H8	107.971	H7	C1	H9	107.986
H8	C1	H9	106.495	H12	C4	H13	106.277
H14	C5	H15	106.015	H16	C6	H17	107.647
H16	C6	H18	107.677	H17	C6	H18	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.099
3	C	-0.082
4	C	-0.268
5	C	-0.236
6	C	-0.391
7	H	0.133
8	H	0.139
9	H	0.139
10	H	0.106
11	H	0.102
12	H	0.127
13	H	0.121
14	H	0.130
15	H	0.122
16	H	0.128
17	H	0.128
18	H	0.127

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

	x	y	z	Total
	0.032	0.037	-0.049	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.249	0.003	-0.647
y	0.003	-39.283	1.185
z	-0.647	1.185	-39.505

Traceless
	x	y	z
x	1.145	0.003	-0.647
y	0.003	-0.406	1.185
z	-0.647	1.185	-0.739

Polar
3z²-r²	-1.479
x²-y²	1.034
xy	0.003
xz	-0.647
yz	1.185

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

	x	y	z
x	13.309	-0.217	-0.944
y	-0.217	8.289	0.704
z	-0.944	0.704	8.058

<r²> (average value of r²) Å²

<r²>	294.380
(<r²>)^1/2	17.158

	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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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