CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-235.871476
Energy at 298.15K	-235.883771
HF Energy	-235.871476
Nuclear repulsion energy	230.771658

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3022	49.31
2	A	3149	3004	9.44
3	A	3139	2994	11.07
4	A	3127	2983	35.46
5	A	3122	2978	55.45
6	A	3101	2958	11.39
7	A	3096	2954	17.03
8	A	3079	2937	6.33
9	A	3050	2909	50.55
10	A	3048	2908	9.22
11	A	3047	2907	29.14
12	A	3030	2890	17.29
13	A	1751	1670	3.46
14	A	1512	1443	10.01
15	A	1503	1434	8.86
16	A	1499	1430	6.25
17	A	1496	1427	0.92
18	A	1487	1419	6.78
19	A	1485	1417	1.31
20	A	1446	1379	11.13
21	A	1418	1352	4.13
22	A	1410	1345	3.15
23	A	1384	1321	0.07
24	A	1331	1270	0.01
25	A	1307	1247	1.20
26	A	1298	1238	1.53
27	A	1260	1202	0.17
28	A	1178	1124	0.57
29	A	1123	1071	0.88
30	A	1072	1022	3.93
31	A	1069	1020	0.42
32	A	1067	1018	1.75
33	A	1020	973	1.58
34	A	1012	966	6.91
35	A	929	886	4.54
36	A	908	867	7.19
37	A	879	838	4.55
38	A	753	718	2.55
39	A	723	689	36.70
40	A	574	548	7.59
41	A	476	455	0.99
42	A	367	350	0.00
43	A	288	275	0.03
44	A	244	233	0.00
45	A	201	191	0.04
46	A	133	127	0.41
47	A	93	89	0.02
48	A	54	52	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36450.7 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 34773.9 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 mPW1PW91/TZVP

A	B	C
0.28702	0.04983	0.04592

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	0.937	-0.080
C2	1.990	-0.473	-0.135
C3	0.767	-0.923	0.137
C4	-0.434	-0.134	0.548
C5	-1.588	-0.253	-0.449
C6	-2.831	0.503	-0.008
H7	1.701	1.646	0.197
H8	3.294	1.035	0.642
H9	2.883	1.243	-1.049
H10	2.735	-1.207	-0.429
H11	0.599	-1.994	0.040
H12	-0.183	0.920	0.686
H13	-0.781	-0.495	1.524
H14	-1.253	0.116	-1.423
H15	-1.830	-1.310	-0.593
H16	-3.638	0.403	-0.736
H17	-3.201	0.131	0.950
H18	-2.624	1.569	0.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4932	2.5371	3.1665	4.2530	5.3285	1.0888	1.0938	1.0936	2.1870	3.4837	2.7703	3.9052	4.0505	4.8868	6.1754	5.8287	5.1458
C2	1.4932		1.3308	2.5408	3.5978	4.9204	2.1640	2.1402	2.1400	1.0871	2.0681	2.7083	3.2291	3.5387	3.9373	5.7273	5.3372	5.0516
C3	2.5371	1.3308		1.4949	2.5177	3.8737	2.7341	3.2367	3.2523	2.0677	1.0879	2.1451	2.1219	2.7562	2.7257	4.6830	4.1857	4.2089
C4	3.1665	2.5408	1.4949		1.5298	2.5423	2.8014	3.9085	3.9307	3.4860	2.1872	1.0920	1.0968	2.1495	2.1529	3.4937	2.8087	2.8087
C5	4.2530	3.5978	2.5177	1.5298		1.5208	3.8517	5.1656	4.7522	4.4272	2.8376	2.1535	2.1457	1.0936	1.0944	2.1720	2.1700	2.1699
C6	5.3285	4.9204	3.8737	2.5423	1.5208		4.6784	6.1831	5.8552	5.8388	4.2431	2.7694	2.7478	2.1547	2.1523	1.0914	1.0926	1.0925
H7	1.0888	2.1640	2.7341	2.8014	3.8517	4.6784		1.7637	1.7643	3.0987	3.8058	2.0772	3.5359	3.7004	4.6723	5.5606	5.1855	4.3264
H8	1.0938	2.1402	3.2367	3.9085	5.1656	6.1831	1.7637		1.7529	2.5469	4.0989	3.4797	4.4415	5.0785	5.7695	7.0965	6.5653	5.9663
H9	1.0936	2.1400	3.2523	3.9307	4.7522	5.8552	1.7643	1.7529		2.5320	4.1087	3.5378	4.8027	4.3033	5.3799	6.5824	6.4999	5.6373
H10	2.1870	1.0871	2.0677	3.4860	4.4272	5.8388	3.0987	2.5469	2.5320		2.3246	3.7797	4.0847	4.3183	4.5699	6.5811	6.2398	6.0602
H11	3.4837	2.0681	1.0879	2.1872	2.8376	4.2431	3.8058	4.0989	4.1087	2.3246		3.0851	2.5199	3.1658	2.6017	4.9296	4.4478	4.8050
H12	2.7703	2.7083	2.1451	1.0920	2.1535	2.7694	2.0772	3.4797	3.5378	3.7797	3.0851		1.7498	2.4984	3.0533	3.7721	3.1305	2.5907
H13	3.9052	3.2291	2.1219	1.0968	2.1457	2.7478	3.5359	4.4415	4.8027	4.0847	2.5199	1.7498		3.0468	2.4991	3.7525	2.5652	3.1077
H14	4.0505	3.5387	2.7562	2.1495	1.0936	2.1547	3.7004	5.0785	4.3033	4.3183	3.1658	2.4984	3.0468		1.7483	2.4985	3.0704	2.5192
H15	4.8868	3.9373	2.7257	2.1529	1.0944	2.1523	4.6723	5.7695	5.3799	4.5699	2.6017	3.0533	2.4991	1.7483		2.4949	2.5172	3.0688
H16	6.1754	5.7273	4.6830	3.4937	2.1720	1.0914	5.5606	7.0965	6.5824	6.5811	4.9296	3.7721	3.7525	2.4985	2.4949		1.7632	1.7626
H17	5.8287	5.3372	4.1857	2.8087	2.1700	1.0926	5.1855	6.5653	6.4999	6.2398	4.4478	3.1305	2.5652	3.0704	2.5172	1.7632		1.7622
H18	5.1458	5.0516	4.2089	2.8087	2.1699	1.0925	4.3264	5.9663	5.6373	6.0602	4.8050	2.5907	3.1077	2.5192	3.0688	1.7626	1.7622

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	127.803	C1	C2	H10	114.995
C2	C1	H7	112.950	C2	C1	H8	110.696
C2	C1	H9	110.696	C2	C3	C4	127.999
C2	C3	H11	117.178	C3	C2	H10	117.201
C3	C4	C5	112.683	C3	C4	H12	111.078
C3	C4	H13	108.942	C4	C3	H11	114.817
C4	C5	C6	112.892	C4	C5	H14	108.905
C4	C5	H15	109.124	C5	C4	H12	109.308
C5	C4	H13	108.432	C5	C6	H16	111.440
C5	C6	H17	111.210	C5	C6	H18	111.202
C6	C5	H14	109.927	C6	C5	H15	109.691
H7	C1	H8	107.819	H7	C1	H9	107.883
H8	C1	H9	106.530	H12	C4	H13	106.153
H14	C5	H16	93.975	H16	C6	H17	107.673
H16	C6	H18	107.621	H17	C6	H18	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	C	-0.127
3	C	-0.127
4	C	-0.226
5	C	-0.210
6	C	-0.350
7	H	0.120
8	H	0.125
9	H	0.125
10	H	0.116
11	H	0.113
12	H	0.110
13	H	0.118
14	H	0.114
15	H	0.112
16	H	0.125
17	H	0.110
18	H	0.111

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

	x	y	z	Total
	-0.061	0.229	-0.028	0.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.897	0.893	-0.604
y	0.893	-39.181	0.007
z	-0.604	0.007	-41.213

Traceless
	x	y	z
x	1.300	0.893	-0.604
y	0.893	0.873	0.007
z	-0.604	0.007	-2.174

Polar
3z²-r²	-4.348
x²-y²	0.285
xy	0.893
xz	-0.604
yz	0.007

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

	x	y	z
x	13.902	0.666	-0.544
y	0.666	9.882	-0.019
z	-0.544	-0.019	8.723

<r²> (average value of r²) Å²

<r²>	260.770
(<r²>)^1/2	16.148

	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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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