CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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 HSEh1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.592472
Energy at 298.15K	-235.604685
HF Energy	-235.592472
Nuclear repulsion energy	230.125020

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3052	46.81
2	A	3151	3032	11.71
3	A	3142	3023	8.92
4	A	3132	3013	34.97
5	A	3124	3006	55.52
6	A	3100	2983	15.34
7	A	3099	2982	15.82
8	A	3080	2963	5.00
9	A	3046	2931	36.43
10	A	3044	2929	30.33
11	A	3040	2925	29.57
12	A	3025	2910	19.38
13	A	1751	1684	4.52
14	A	1480	1424	7.58
15	A	1471	1415	7.99
16	A	1465	1410	3.88
17	A	1463	1408	2.09
18	A	1455	1400	0.55
19	A	1448	1393	5.73
20	A	1425	1371	11.81
21	A	1391	1339	4.17
22	A	1379	1327	1.79
23	A	1361	1309	0.28
24	A	1310	1260	0.01
25	A	1287	1238	0.47
26	A	1272	1224	2.37
27	A	1239	1193	0.17
28	A	1165	1121	0.30
29	A	1114	1072	1.09
30	A	1078	1037	1.76
31	A	1056	1016	2.82
32	A	1043	1004	2.25
33	A	1013	975	6.34
34	A	997	959	0.95
35	A	929	894	5.10
36	A	902	868	6.19
37	A	866	833	3.68
38	A	740	712	2.29
39	A	709	682	34.56
40	A	570	548	7.57
41	A	471	454	1.14
42	A	366	352	0.00
43	A	284	274	0.04
44	A	242	233	0.00
45	A	199	191	0.03
46	A	122	117	0.36
47	A	91	88	0.02
48	A	49	47	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36177.0 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 34809.5 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/aug-cc-pVDZ

A	B	C
0.28418	0.04976	0.04582

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.478	0.941	-0.079
C2	1.995	-0.473	-0.137
C3	0.766	-0.929	0.138
C4	-0.435	-0.136	0.551
C5	-1.588	-0.253	-0.450
C6	-2.832	0.506	-0.010
H7	1.691	1.648	0.207
H8	3.302	1.042	0.644
H9	2.878	1.256	-1.055
H10	2.746	-1.211	-0.437
H11	0.598	-2.007	0.038
H12	-0.180	0.924	0.690
H13	-0.787	-0.501	1.532
H14	-1.248	0.117	-1.429
H15	-1.833	-1.317	-0.594
H16	-3.644	0.404	-0.742
H17	-3.204	0.133	0.956
H18	-2.621	1.579	0.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4958	2.5447	3.1694	4.2540	5.3284	1.0962	1.1008	1.1007	2.1978	3.4982	2.7673	3.9157	4.0479	4.8939	6.1813	5.8314	5.1425
C2	1.4958		1.3394	2.5482	3.6034	4.9271	2.1707	2.1479	2.1474	1.0946	2.0817	2.7145	3.2443	3.5406	3.9465	5.7390	5.3468	5.0579
C3	2.5447	1.3394		1.4972	2.5188	3.8765	2.7389	3.2512	3.2644	2.0813	1.0953	2.1524	2.1301	2.7582	2.7280	4.6906	4.1897	4.2147
C4	3.1694	2.5482	1.4972		1.5309	2.5439	2.7969	3.9197	3.9363	3.5004	2.1974	1.0994	1.1039	2.1552	2.1584	3.5016	2.8107	2.8136
C5	4.2540	3.6034	2.5188	1.5309		1.5222	3.8466	5.1755	4.7526	4.4389	2.8448	2.1602	2.1518	1.1007	1.1014	2.1783	2.1759	2.1759
C6	5.3284	4.9271	3.8765	2.5439	1.5222		4.6699	6.1922	5.8532	5.8522	4.2523	2.7744	2.7518	2.1620	2.1593	1.0983	1.0999	1.0997
H7	1.0962	2.1707	2.7389	2.7969	3.8466	4.6699		1.7763	1.7769	3.1149	3.8184	2.0636	3.5369	3.6957	4.6746	5.5597	5.1780	4.3138
H8	1.1008	2.1479	3.2512	3.9197	5.1755	6.1922	1.7763		1.7642	2.5592	4.1195	3.4846	4.4594	5.0849	5.7850	7.1118	6.5763	5.9719
H9	1.1007	2.1474	3.2644	3.9363	4.7526	5.8532	1.7769	1.7642		2.5459	4.1275	3.5368	4.8174	4.2966	5.3875	6.5849	6.5031	5.6304
H10	2.1978	1.0946	2.0813	3.5004	4.4389	5.8522	3.1149	2.5592	2.5459		2.3398	3.7936	4.1066	4.3248	4.5833	6.5984	6.2567	6.0738
H11	3.4982	2.0817	1.0953	2.1974	2.8448	4.2523	3.8184	4.1195	4.1275	2.3398		3.1014	2.5332	3.1739	2.6051	4.9415	4.4578	4.8193
H12	2.7673	2.7145	2.1524	1.0994	2.1602	2.7744	2.0636	3.4846	3.5368	3.7936	3.1014		1.7621	2.5065	3.0665	3.7843	3.1365	2.5936
H13	3.9157	3.2443	2.1301	1.1039	2.1518	2.7518	3.5369	4.4594	4.8174	4.1066	2.5332	1.7621		3.0597	2.5063	3.7623	2.5639	3.1168
H14	4.0479	3.5406	2.7582	2.1552	1.1007	2.1620	3.6957	5.0849	4.2966	4.3248	3.1739	2.5065	3.0597		1.7597	2.5089	3.0841	2.5270
H15	4.8939	3.9465	2.7280	2.1584	1.1014	2.1593	4.6746	5.7850	5.3875	4.5833	2.6051	3.0665	2.5063	1.7597		2.5030	2.5264	3.0823
H16	6.1813	5.7390	4.6906	3.5016	2.1783	1.0983	5.5597	7.1118	6.5849	6.5984	4.9415	3.7843	3.7623	2.5089	2.5030		1.7753	1.7746
H17	5.8314	5.3468	4.1897	2.8107	2.1759	1.0999	5.1780	6.5763	6.5031	6.2567	4.4578	3.1365	2.5639	3.0841	2.5264	1.7753		1.7742
H18	5.1425	5.0579	4.2147	2.8136	2.1759	1.0997	4.3138	5.9719	5.6304	6.0738	4.8193	2.5936	3.1168	2.5270	3.0823	1.7746	1.7742

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	127.587	C1	C2	H10	115.215
C2	C1	H7	112.840	C2	C1	H8	110.703
C2	C1	H9	110.669	C2	C3	C4	127.798
C2	C3	H11	117.171	C3	C2	H10	117.197
C3	C4	C5	112.565	C3	C4	H12	111.056
C3	C4	H13	109.020	C4	C3	H11	115.023
C4	C5	C6	112.862	C4	C5	H14	108.869
C4	C5	H15	109.070	C5	C4	H12	109.332
C5	C4	H13	108.419	C5	C6	H16	111.428
C5	C6	H17	111.142	C5	C6	H18	111.151
C6	C5	H14	109.987	C6	C5	H15	109.734
H7	C1	H8	107.897	H7	C1	H9	107.958
H8	C1	H9	106.515	H12	C4	H13	106.216
H14	C5	H16	94.041	H16	C6	H17	107.728
H16	C6	H18	107.680	H17	C6	H18	107.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.210
2	C	0.397
3	C	1.195
4	C	0.555
5	C	0.414
6	C	0.467
7	H	-0.328
8	H	-0.022
9	H	0.001
10	H	-0.602
11	H	-0.675
12	H	-0.386
13	H	-0.216
14	H	-0.269
15	H	-0.304
16	H	-0.160
17	H	-0.122
18	H	-0.155

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

	x	y	z	Total
	-0.073	0.250	-0.022	0.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.269	0.963	-0.567
y	0.963	-39.602	-0.040
z	-0.567	-0.040	-41.480

Traceless
	x	y	z
x	1.272	0.963	-0.567
y	0.963	0.773	-0.040
z	-0.567	-0.040	-2.045

Polar
3z²-r²	-4.090
x²-y²	0.332
xy	0.963
xz	-0.567
yz	-0.040

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

	x	y	z
x	14.845	0.564	-0.476
y	0.564	10.777	0.051
z	-0.476	0.051	9.637

<r²> (average value of r²) Å²

<r²>	261.646
(<r²>)^1/2	16.175

	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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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