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 (C1)

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	-235.568424
Energy at 298.15K	-235.580707
HF Energy	-235.568424
Nuclear repulsion energy	230.223881

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	3182	3027	58.77
2	A	3165	3010	9.67
3	A	3153	2998	13.50
4	A	3146	2992	34.77
5	A	3140	2986	52.32
6	A	3112	2960	23.58
7	A	3112	2959	17.13
8	A	3093	2941	6.51
9	A	3063	2913	37.19
10	A	3059	2909	23.19
11	A	3058	2908	29.96
12	A	3037	2888	22.19
13	A	1773	1686	1.82
14	A	1536	1460	6.03
15	A	1527	1452	8.01
16	A	1523	1448	5.73
17	A	1518	1444	0.32
18	A	1510	1436	5.96
19	A	1506	1432	0.33
20	A	1460	1388	9.78
21	A	1438	1368	3.21
22	A	1428	1358	3.51
23	A	1398	1330	0.33
24	A	1340	1275	0.03
25	A	1314	1250	2.20
26	A	1306	1242	2.80
27	A	1269	1207	0.20
28	A	1187	1129	1.12
29	A	1131	1075	1.17
30	A	1082	1029	2.13
31	A	1077	1024	1.01
32	A	1073	1020	0.51
33	A	1024	974	6.39
34	A	1017	967	1.34
35	A	938	892	3.82
36	A	914	869	6.98
37	A	883	839	3.92
38	A	756	719	2.19
39	A	724	689	31.36
40	A	573	545	8.33
41	A	475	451	0.99
42	A	368	350	0.02
43	A	291	277	0.04
44	A	250	238	0.01
45	A	202	192	0.04
46	A	140	133	0.33
47	A	95	91	0.01
48	A	56	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36708.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34910.2 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
0.28505	0.04968	0.04579

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	2.483	0.938	-0.079
C2	1.994	-0.474	-0.137
C3	0.767	-0.927	0.139
C4	-0.436	-0.136	0.552
C5	-1.588	-0.251	-0.452
C6	-2.834	0.505	-0.009
H7	1.703	1.647	0.211
H8	3.308	1.037	0.637
H9	2.877	1.254	-1.054
H10	2.743	-1.208	-0.436
H11	0.594	-2.000	0.039
H12	-0.184	0.922	0.693
H13	-0.789	-0.499	1.530
H14	-1.249	0.121	-1.427
H15	-1.832	-1.312	-0.601
H16	-3.644	0.408	-0.741
H17	-3.206	0.128	0.951
H18	-2.625	1.574	0.115

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4961	2.5440	3.1740	4.2578	5.3353	1.0931	1.0978	1.0977	2.1914	3.4952	2.7769	3.9194	4.0511	4.8946	6.1848	5.8383	5.1509
C2	1.4961		1.3364	2.5482	3.6026	4.9278	2.1694	2.1476	2.1472	1.0906	2.0780	2.7169	3.2437	3.5404	3.9439	5.7376	5.3465	5.0586
C3	2.5440	1.3364		1.4980	2.5202	3.8781	2.7401	3.2505	3.2612	2.0770	1.0915	2.1518	2.1306	2.7595	2.7295	4.6911	4.1902	4.2141
C4	3.1740	2.5482	1.4980		1.5324	2.5448	2.8058	3.9251	3.9360	3.4975	2.1908	1.0965	1.1011	2.1547	2.1590	3.5005	2.8110	2.8113
C5	4.2578	3.6026	2.5202	1.5324		1.5232	3.8572	5.1793	4.7510	4.4354	2.8392	2.1586	2.1510	1.0977	1.0987	2.1777	2.1748	2.1744
C6	5.3353	4.9278	3.8781	2.5448	1.5232		4.6842	6.1997	5.8546	5.8497	4.2461	2.7732	2.7494	2.1608	2.1578	1.0953	1.0966	1.0965
H7	1.0931	2.1694	2.7401	2.8058	3.8572	4.6842		1.7696	1.7702	3.1068	3.8160	2.0786	3.5433	3.7050	4.6815	5.5703	5.1921	4.3297
H8	1.0978	2.1476	3.2505	3.9251	5.1793	6.1997	1.7696		1.7588	2.5521	4.1170	3.4951	4.4661	5.0864	5.7861	7.1152	6.5854	5.9805
H9	1.0977	2.1472	3.2612	3.9360	4.7510	5.8546	1.7702	1.7588		2.5422	4.1232	3.5407	4.8159	4.2955	5.3828	6.5830	6.5038	5.6342
H10	2.1914	1.0906	2.0770	3.4975	4.4354	5.8497	3.1068	2.5521	2.5422		2.3390	3.7921	4.1041	4.3224	4.5790	6.5945	6.2531	6.0708
H11	3.4952	2.0780	1.0915	2.1908	2.8392	4.2461	3.8160	4.1170	4.1232	2.3390		3.0937	2.5275	3.1698	2.6016	4.9359	4.4499	4.8104
H12	2.7769	2.7169	2.1518	1.0965	2.1586	2.7732	2.0786	3.4951	3.5407	3.7921	3.0937		1.7561	2.5040	3.0630	3.7800	3.1353	2.5915
H13	3.9194	3.2437	2.1306	1.1011	2.1510	2.7494	3.5433	4.4661	4.8159	4.1041	2.5275	1.7561		3.0559	2.5077	3.7585	2.5633	3.1091
H14	4.0511	3.5404	2.7595	2.1547	1.0977	2.1608	3.7050	5.0864	4.2955	4.3224	3.1698	2.5040	3.0559		1.7546	2.5070	3.0797	2.5260
H15	4.8946	3.9439	2.7295	2.1590	1.0987	2.1578	4.6815	5.7861	5.3828	4.5790	2.6016	3.0630	2.5077	1.7546		2.5020	2.5239	3.0776
H16	6.1848	5.7376	4.6911	3.5005	2.1777	1.0953	5.5703	7.1152	6.5830	6.5945	4.9359	3.7800	3.7585	2.5070	2.5020		1.7700	1.7694
H17	5.8383	5.3465	4.1902	2.8110	2.1748	1.0966	5.1921	6.5854	6.5038	6.2531	4.4499	3.1353	2.5633	3.0797	2.5239	1.7700		1.7683
H18	5.1509	5.0586	4.2141	2.8113	2.1744	1.0965	4.3297	5.9805	5.6342	6.0708	4.8104	2.5915	3.1091	2.5260	3.0776	1.7694	1.7683

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	127.745	C1	C2	H10	114.909
C2	C1	H7	112.900	C2	C1	H8	110.837
C2	C1	H9	110.813	C2	C3	C4	127.973
C2	C3	H11	117.361	C3	C2	H10	117.346
C3	C4	C5	112.534	C3	C4	H12	111.123
C3	C4	H13	109.161	C4	C3	H11	114.656
C4	C5	C6	112.782	C4	C5	H14	108.905
C4	C5	H15	109.175	C5	C4	H12	109.273
C5	C4	H13	108.419	C5	C6	H16	111.490
C5	C6	H17	111.176	C5	C6	H18	111.154
C6	C5	H14	110.003	C6	C5	H15	109.704
H7	C1	H8	107.742	H7	C1	H9	107.802
H8	C1	H9	106.469	H12	C4	H13	106.091
H14	C5	H16	94.053	H16	C6	H17	107.704
H16	C6	H18	107.660	H17	C6	H18	107.468

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.561
2	C	-0.134
3	C	-0.124
4	C	-0.357
5	C	-0.310
6	C	-0.514
7	H	0.177
8	H	0.181
9	H	0.180
10	H	0.151
11	H	0.148
12	H	0.163
13	H	0.167
14	H	0.169
15	H	0.161
16	H	0.170
17	H	0.167
18	H	0.167

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

	x	y	z	Total
	-0.030	0.171	-0.030	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.282	0.747	-0.611
y	0.747	-38.579	0.051
z	-0.611	0.051	-40.506

Traceless
	x	y	z
x	1.260	0.747	-0.611
y	0.747	0.815	0.051
z	-0.611	0.051	-2.075

Polar
3z²-r²	-4.151
x²-y²	0.296
xy	0.747
xz	-0.611
yz	0.051

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

	x	y	z
x	12.630	0.683	-0.670
y	0.683	8.911	0.025
z	-0.670	0.025	7.327

<r²> (average value of r²) Å²

<r²>	261.180
(<r²>)^1/2	16.161

	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/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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