CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-232.781874
Energy at 298.15K	-232.793746
HF Energy	-232.781874
Nuclear repulsion energy	224.786572

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3121	2.60
2	A	3533	3120	1.51
3	A	3532	3120	0.61
4	A	3502	3093	2.53
5	A	3495	3086	0.51
6	A	3487	3079	0.81
7	A	3480	3073	2.19
8	A	3474	3068	17.26
9	A	3391	2995	4.80
10	A	3370	2976	1.62
11	A	3358	2965	2.60
12	A	3342	2951	1.62
13	A	1925	1700	0.23
14	A	1711	1511	3.11
15	A	1700	1501	3.99
16	A	1691	1493	5.24
17	A	1689	1492	0.37
18	A	1682	1485	4.60
19	A	1670	1474	1.67
20	A	1592	1406	0.31
21	A	1582	1397	2.76
22	A	1545	1364	1.01
23	A	1464	1293	0.54
24	A	1445	1276	0.44
25	A	1429	1262	0.21
26	A	1407	1242	12.69
27	A	1373	1212	2.30
28	A	1280	1130	0.02
29	A	1222	1079	2.02
30	A	1190	1051	0.23
31	A	1165	1028	0.33
32	A	1161	1025	1.94
33	A	1137	1004	4.33
34	A	1104	975	15.89
35	A	1014	896	5.03
36	A	995	879	2.56
37	A	953	842	0.42
38	A	829	732	2.16
39	A	801	707	4.90
40	A	554	489	0.23
41	A	402	355	0.67
42	A	324	286	0.45
43	A	289	255	0.92
44	A	238	210	0.01
45	A	188	166	0.46
46	A	143	127	0.21
47	A	93	82	0.02
48	A	71	63	0.13

Unscaled Zero Point Vibrational Energy (zpe) 40277.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 35569.1 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/STO-3G

A	B	C
0.48770	0.03967	0.03917

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.205	0.219	-0.163
C2	1.806	-0.372	-0.221
C3	0.753	0.108	0.442
C4	-0.649	-0.483	0.382
C5	-1.691	0.533	-0.167
C6	-3.117	-0.058	-0.199
H7	3.231	1.099	0.492
H8	3.927	-0.520	0.216
H9	3.543	0.521	-1.166
H10	1.688	-1.258	-0.859
H11	0.870	0.995	1.078
H12	-0.963	-0.793	1.393
H13	-0.644	-1.382	-0.253
H14	-1.396	0.840	-1.182
H15	-1.680	1.436	0.463
H16	-3.832	0.678	-0.589
H17	-3.154	-0.948	-0.841
H18	-3.438	-0.350	0.810

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5194	2.5274	3.9551	4.9054	6.3275	1.0973	1.1008	1.1008	2.2287	2.7558	4.5628	4.1698	4.7529	5.0730	7.0644	6.4999	6.7375
C2	1.5194		1.3341	2.5310	3.6127	4.9331	2.1689	2.1698	2.1698	1.0977	2.1061	3.2333	2.6507	3.5566	3.9869	5.7471	5.0315	5.3447
C3	2.5274	1.3341		1.5233	2.5545	3.9264	2.6691	3.2426	3.2465	2.1053	1.0977	2.1596	2.1581	2.7920	2.7725	4.7344	4.2457	4.2322
C4	3.9551	2.5310	1.5233		1.5546	2.5701	4.1920	4.5789	4.5803	2.7571	2.2310	1.1038	1.1006	2.1803	2.1795	3.5240	2.8252	2.8244
C5	4.9054	3.6127	2.5545	1.5546		1.5439	4.9981	5.7278	5.3282	3.8858	2.8849	2.1731	2.1837	1.1009	1.1012	2.1873	2.1879	2.1876
C6	6.3275	4.9331	3.9264	2.5701	1.5439		6.4895	7.0705	6.7545	4.9958	4.3168	2.7772	2.8050	2.1761	2.1755	1.0979	1.0979	1.0979
H7	1.0973	2.1689	2.6691	4.1920	4.9981	6.4895		1.7835	1.7835	3.1245	2.4353	4.6890	4.6616	4.9277	4.9234	7.1580	6.8362	6.8321
H8	1.1008	2.1698	3.2426	4.5789	5.7278	7.0705	1.7835		1.7728	2.5907	3.5187	5.0368	4.6750	5.6688	5.9434	7.8916	7.1713	7.3902
H9	1.1008	2.1698	3.2465	4.5803	5.3282	6.7545	1.7835	1.7728		2.5889	3.5226	5.3465	4.6895	4.9493	5.5475	7.3992	6.8637	7.3073
H10	2.2287	1.0977	2.1053	2.7571	3.8858	4.9958	3.1245	2.5907	2.5889		3.0819	3.5093	2.4128	3.7439	4.5109	5.8556	4.8513	5.4664
H11	2.7558	2.1061	1.0977	2.2310	2.8849	4.3168	2.4353	3.5187	3.5226	3.0819		2.5803	3.1170	3.2047	2.6604	4.9991	4.8630	4.5209
H12	4.5628	3.2333	2.1596	1.1038	2.1731	2.7772	4.6890	5.0368	5.3465	3.5093	2.5803		1.7769	3.0805	2.5197	3.7846	3.1323	2.5810
H13	4.1698	2.6507	2.1581	1.1006	2.1837	2.8050	4.6616	4.6750	4.6895	2.4128	3.1170	1.7769		2.5233	3.0863	3.8100	2.6134	3.1620
H14	4.7529	3.5566	2.7920	2.1803	1.1009	2.1761	4.9277	5.6688	4.9493	3.7439	3.2047	3.0805	2.5233		1.7727	2.5125	2.5308	3.0909
H15	5.0730	3.9869	2.7725	2.1795	1.1012	2.1755	4.9234	5.9434	5.5475	4.5109	2.6604	2.5197	3.0863	1.7727		2.5122	3.0908	2.5293
H16	7.0644	5.7471	4.7344	3.5240	2.1873	1.0979	7.1580	7.8916	7.3992	5.8556	4.9991	3.7846	3.8100	2.5125	2.5122		1.7796	1.7797
H17	6.4999	5.0315	4.2457	2.8252	2.1879	1.0979	6.8362	7.1713	6.8637	4.8513	4.8630	3.1323	2.6134	2.5308	3.0908	1.7796		1.7783
H18	6.7375	5.3447	4.2322	2.8244	2.1876	1.0979	6.8321	7.3902	7.3073	5.4664	4.5209	2.5810	3.1620	3.0909	2.5293	1.7797	1.7783

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	124.552	C1	C2	H10	115.830
C2	C1	H7	110.936	C2	C1	H8	110.794
C2	C1	H9	110.793	C2	C3	C4	124.564
C2	C3	H11	119.698	C3	C2	H10	119.617
C3	C4	C5	112.184	C3	C4	H12	109.545
C3	C4	H13	109.618	C4	C3	H11	115.735
C4	C5	C6	112.084	C4	C5	H14	109.184
C4	C5	H15	109.114	C5	C4	H12	108.470
C5	C4	H13	109.467	C5	C6	H16	110.645
C5	C6	H17	110.693	C5	C6	H18	110.669
C6	C5	H14	109.584	C6	C5	H15	109.529
H7	C1	H8	108.463	H7	C1	H9	108.468
H8	C1	H9	107.266	H12	C4	H13	107.433
H14	C5	H15	107.222	H16	C6	H17	108.280
H16	C6	H18	108.295	H17	C6	H18	108.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.085
3	C	-0.087
4	C	-0.145
5	C	-0.135
6	C	-0.232
7	H	0.082
8	H	0.084
9	H	0.084
10	H	0.072
11	H	0.070
12	H	0.077
13	H	0.076
14	H	0.075
15	H	0.073
16	H	0.077
17	H	0.076
18	H	0.076

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

	x	y	z	Total
	-0.030	0.030	-0.028	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.041	0.079	-0.487
y	0.079	-36.696	0.801
z	-0.487	0.801	-36.868

Traceless
	x	y	z
x	0.741	0.079	-0.487
y	0.079	-0.241	0.801
z	-0.487	0.801	-0.500

Polar
3z²-r²	-1.000
x²-y²	0.655
xy	0.079
xz	-0.487
yz	0.801

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

	x	y	z
x	7.188	-0.212	-0.774
y	-0.212	4.189	0.582
z	-0.774	0.582	4.100

<r²> (average value of r²) Å²

<r²>	297.170
(<r²>)^1/2	17.239

	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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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