CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.784513
Energy at 298.15K	-235.796836
HF Energy	-235.784513
Nuclear repulsion energy	227.646382

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3114	17.95
2	A	3156	3030	4.77
3	A	3142	3017	28.35
4	A	3123	2998	39.18
5	A	3118	2994	56.45
6	A	3089	2966	48.72
7	A	3071	2949	3.31
8	A	3058	2936	5.54
9	A	3042	2920	44.40
10	A	3034	2913	68.40
11	A	3026	2906	0.81
12	A	3018	2897	12.76
13	A	1718	1650	18.40
14	A	1508	1448	9.03
15	A	1499	1439	8.98
16	A	1496	1436	2.35
17	A	1487	1428	0.55
18	A	1479	1420	2.79
19	A	1450	1393	1.06
20	A	1412	1356	4.09
21	A	1397	1341	0.39
22	A	1350	1296	0.40
23	A	1330	1277	0.80
24	A	1318	1266	0.13
25	A	1307	1255	0.49
26	A	1264	1214	1.79
27	A	1243	1193	0.16
28	A	1194	1147	0.40
29	A	1125	1080	3.18
30	A	1076	1033	0.19
31	A	1051	1009	8.15
32	A	1034	993	3.44
33	A	1025	985	11.82
34	A	945	908	9.29
35	A	937	899	43.13
36	A	923	886	2.55
37	A	906	870	1.75
38	A	795	763	1.42
39	A	734	704	3.27
40	A	648	622	13.60
41	A	455	437	1.11
42	A	357	343	0.11
43	A	352	338	0.55
44	A	243	233	0.00
45	A	175	168	0.05
46	A	123	118	0.08
47	A	88	85	0.03
48	A	73	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36319.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34869.8 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 B3PW91/6-31+G**

A	B	C
0.45577	0.04134	0.04059

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.091	-0.158	-0.435
C2	2.036	-0.219	0.381
C3	0.773	0.577	0.231
C4	-0.475	-0.303	0.075
C5	-1.773	0.501	-0.020
C6	-3.014	-0.377	-0.171
H7	3.107	0.507	-1.296
H8	3.976	-0.768	-0.270
H9	2.069	-0.903	1.231
H10	0.643	1.214	1.119
H11	0.862	1.253	-0.629
H12	-0.363	-0.929	-0.821
H13	-0.539	-0.997	0.925
H14	-1.875	1.129	0.876
H15	-1.708	1.194	-0.870
H16	-3.925	0.226	-0.238
H17	-2.956	-0.993	-1.076
H18	-3.126	-1.055	0.683

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3354	2.5215	3.6058	4.9261	6.1146	1.0884	1.0865	2.0920	3.2084	2.6453	3.5599	3.9667	5.2952	5.0053	7.0300	6.1379	6.3805
C2	1.3354		1.4999	2.5314	3.8969	5.0823	2.1183	2.1182	1.0920	2.1304	2.1361	2.7755	2.7448	4.1661	4.1929	6.0100	5.2574	5.2383
C3	2.5215	1.4999		1.5353	2.5596	3.9259	2.7902	3.5090	2.2066	1.1006	1.0977	2.1597	2.1632	2.7809	2.7843	4.7351	4.2519	4.2512
C4	3.6058	2.5314	1.5353		1.5291	2.5513	3.9202	4.4883	2.8586	2.1546	2.1689	1.0985	1.0995	2.1565	2.1569	3.5044	2.8200	2.8219
C5	4.9261	3.8969	2.5596	1.5291		1.5276	5.0440	5.8920	4.2774	2.7643	2.8071	2.1619	2.1579	1.0989	1.0987	2.1811	2.1787	2.1786
C6	6.1146	5.0823	3.9259	2.5513	1.5276		6.2857	7.0008	5.2988	4.1913	4.2296	2.7847	2.7764	2.1590	2.1587	1.0952	1.0962	1.0962
H7	1.0884	2.1183	2.7902	3.9202	5.0440	6.2857		1.8528	3.0749	3.5224	2.4578	3.7849	4.5268	5.4705	4.8826	7.1171	6.2494	6.7238
H8	1.0865	2.1182	3.5090	4.4883	5.8920	7.0008	1.8528		2.4303	4.1188	3.7288	4.3761	4.6760	6.2560	6.0426	7.9633	6.9816	7.1711
H9	2.0920	1.0920	2.2066	2.8586	4.2774	5.2988	3.0749	2.4303		2.5555	3.0927	3.1820	2.6278	4.4509	4.8042	6.2743	5.5298	5.2262
H10	3.2084	2.1304	1.1006	2.1546	2.7643	4.1913	3.5224	4.1188	2.5555		1.7620	3.0606	2.5144	2.5309	3.0798	4.8670	4.7582	4.4211
H11	2.6453	2.1361	1.0977	2.1689	2.8071	4.2296	2.4578	3.7288	3.0927	1.7620		2.5093	3.0723	3.1261	2.5826	4.9122	4.4522	4.7912
H12	3.5599	2.7755	2.1597	1.0985	2.1619	2.7847	3.7849	4.3761	3.1820	3.0606	2.5093		1.7566	3.0660	2.5134	3.7902	2.6063	3.1487
H13	3.9667	2.7448	2.1632	1.0995	2.1579	2.7764	4.5268	4.6760	2.6278	2.5144	3.0723	1.7566		2.5105	3.0638	3.7833	3.1375	2.5988
H14	5.2952	4.1661	2.7809	2.1565	1.0989	2.1590	5.4705	6.2560	4.4509	2.5309	3.1261	3.0660	2.5105		1.7555	2.5023	3.0792	2.5244
H15	5.0053	4.1929	2.7843	2.1569	1.0987	2.1587	4.8826	6.0426	4.8042	3.0798	2.5826	2.5134	3.0638	1.7555		2.5003	2.5260	3.0788
H16	7.0300	6.0100	4.7351	3.5044	2.1811	1.0952	7.1171	7.9633	6.2743	4.8670	4.9122	3.7902	3.7833	2.5023	2.5003		1.7687	1.7687
H17	6.1379	5.2574	4.2519	2.8200	2.1787	1.0962	6.2494	6.9816	5.5298	4.7582	4.4522	2.6063	3.1375	3.0792	2.5260	1.7687		1.7681
H18	6.3805	5.2383	4.2512	2.8219	2.1786	1.0962	6.7238	7.1711	5.2262	4.4211	4.7912	3.1487	2.5988	2.5244	3.0788	1.7687	1.7681

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.474	C1	C2	H9	118.700
C2	C1	H7	121.512	C2	C1	H8	121.657
C2	C3	C4	113.026	C2	C3	H10	109.051
C2	C3	H11	109.668	C3	C2	H9	115.824
C3	C4	C5	113.285	C3	C4	H12	109.042
C3	C4	H13	109.254	C4	C3	H10	108.530
C4	C3	H11	109.804	C4	C5	C6	113.163
C4	C5	H14	109.195	C4	C5	H15	109.231
C5	C4	H12	109.636	C5	C4	H13	109.267
C5	C6	H16	111.463	C5	C6	H17	111.210
C5	C6	H18	111.205	C6	C5	H14	109.490
C6	C5	H15	109.478	H7	C1	H8	116.831
H10	C3	H11	106.545	H12	C4	H13	106.104
H14	C5	H15	106.034	H16	C6	H17	107.635
H16	C6	H18	107.629	H17	C6	H18	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	0.233
3	C	-0.422
4	C	-0.383
5	C	-0.174
6	C	-0.649
7	H	0.143
8	H	0.150
9	H	0.139
10	H	0.164
11	H	0.153
12	H	0.163
13	H	0.153
14	H	0.155
15	H	0.156
16	H	0.162
17	H	0.161
18	H	0.160

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

	x	y	z	Total
	-0.466	0.101	0.114	0.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.434	-0.914	-0.539
y	-0.914	-40.980	-1.301
z	-0.539	-1.301	-39.430

Traceless
	x	y	z
x	-1.229	-0.914	-0.539
y	-0.914	-0.548	-1.301
z	-0.539	-1.301	1.777

Polar
3z²-r²	3.555
x²-y²	-0.454
xy	-0.914
xz	-0.539
yz	-1.301

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

	x	y	z
x	13.796	-0.185	-0.972
y	-0.185	9.365	-0.195
z	-0.972	-0.195	9.555

<r²> (average value of r²) Å²

<r²>	286.487
(<r²>)^1/2	16.926

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: B3PW91/6-31+G**

States and conformations

	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 (hex-1-ene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)