CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-309.385944
Energy at 298.15K
HF Energy	-309.385944
Nuclear repulsion energy	332.272360

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2996	85.34
2	A	3098	2990	16.45
3	A	3094	2986	11.58
4	A	3080	2972	54.36
5	A	3074	2966	28.71
6	A	3068	2960	27.44
7	A	3053	2945	23.27
8	A	3044	2937	19.20
9	A	3042	2936	26.54
10	A	3028	2921	16.24
11	A	3019	2913	35.01
12	A	2995	2890	67.89
13	A	1566	1511	11.12
14	A	1556	1501	3.94
15	A	1547	1492	0.71
16	A	1546	1492	6.22
17	A	1543	1489	3.43
18	A	1532	1479	5.01
19	A	1439	1389	0.87
20	A	1423	1373	2.49
21	A	1418	1368	0.50
22	A	1403	1354	0.91
23	A	1399	1350	2.05
24	A	1396	1347	10.44
25	A	1348	1301	2.50
26	A	1343	1295	0.38
27	A	1304	1258	0.51
28	A	1284	1239	9.57
29	A	1258	1213	1.20
30	A	1236	1193	2.54
31	A	1154	1113	28.86
32	A	1111	1072	50.96
33	A	1099	1061	11.86
34	A	1067	1029	2.81
35	A	1034	998	12.46
36	A	1003	967	19.66
37	A	982	948	12.63
38	A	917	885	1.51
39	A	895	864	3.58
40	A	845	816	1.43
41	A	833	803	1.44
42	A	805	777	6.77
43	A	747	721	2.56
44	A	564	544	5.56
45	A	505	487	3.56
46	A	410	395	1.94
47	A	356	344	1.38
48	A	321	309	0.15
49	A	269	259	3.83
50	A	190	184	3.78
51	A	124	119	2.60

Unscaled Zero Point Vibrational Energy (zpe) 38734.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 37375.2 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 B3LYP/3-21G

A	B	C
0.10960	0.09864	0.05994

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.630	-1.272	-0.526
C2	-1.684	-0.409	-0.008
C3	-1.210	1.000	0.419
C4	-0.007	1.506	-0.415
C5	1.353	1.014	0.145
C6	1.646	-0.483	-0.096
C7	0.525	-1.424	0.364
H8	-2.382	-0.325	-0.847
H9	-2.212	-0.891	0.829
H10	-2.060	1.686	0.313
H11	-0.929	1.004	1.479
H12	-0.116	1.189	-1.458
H13	-0.004	2.603	-0.397
H14	2.161	1.601	-0.311
H15	1.377	1.221	1.224
H16	1.784	-0.658	-1.170
H17	2.581	-0.757	0.412
H18	0.257	-1.241	1.415
H19	0.848	-2.467	0.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4572	2.5280	2.8493	3.1000	2.4478	1.4659	2.0167	2.1169	3.3913	3.0480	2.6816	3.9274	4.0117	3.6480	2.5736	3.3845	2.1337	2.0596
C2	1.4572		1.5469	2.5779	3.3575	3.3326	2.4595	1.0942	1.1011	2.1530	2.1864	2.6673	3.4705	4.3495	3.6807	3.6662	4.2997	2.5467	3.2744
C3	2.5280	1.5469		1.5483	2.5774	3.2591	2.9815	2.1752	2.1795	1.0979	1.0973	2.1804	2.1648	3.5009	2.7184	3.7728	4.1780	2.8576	4.0342
C4	2.8493	2.5779	1.5483		1.5506	2.6055	3.0780	3.0295	3.4865	2.1859	2.1655	1.0959	1.0972	2.1725	2.1641	2.9081	3.5355	3.3106	4.1202
C5	3.1000	3.3575	2.5774	1.5506		1.5439	2.5844	4.0894	4.0994	3.4828	2.6433	2.1813	2.1586	1.0979	1.0995	2.1696	2.1715	2.8101	3.5191
C6	2.4478	3.3326	3.2591	2.6055	1.5439		1.5352	4.1003	3.9885	4.3140	3.3651	2.7847	3.5120	2.1569	2.1722	1.0964	1.0984	2.1879	2.1694
C7	1.4659	2.4595	2.9815	3.0780	2.5844	1.5352		3.3349	2.8263	4.0448	3.0420	3.2494	4.1322	3.5051	2.9092	2.1276	2.1620	1.0994	1.0954
H8	2.0167	1.0942	2.1752	3.0295	4.0894	4.1003	3.3349		1.7780	2.3442	3.0481	2.7923	3.7983	4.9631	4.5616	4.1913	5.1376	3.5941	4.0323
H9	2.1169	1.1011	2.1795	3.4865	4.0994	3.9885	2.8263	1.7780		2.6334	2.3793	3.7352	4.3111	5.1607	4.1828	4.4741	4.8123	2.5612	3.4866
H10	3.3913	2.1530	1.0979	2.1859	3.4828	4.3140	4.0448	2.3442	2.6334		1.7625	2.6765	2.3601	4.2679	3.5863	4.7403	5.2458	3.8927	5.0701
H11	3.0480	2.1864	1.0973	2.1655	2.6433	3.3651	3.0420	3.0481	2.3793	1.7625		3.0534	2.6324	3.6205	2.3299	4.1398	4.0690	2.5398	4.0828
H12	2.6816	2.6673	2.1804	1.0959	2.1813	2.7847	3.2494	2.7923	3.7352	2.6765	3.0534		1.7717	2.5829	3.0702	2.6650	3.8153	3.7808	4.1558
H13	3.9274	3.4705	2.1648	1.0972	2.1586	3.5120	4.1322	3.7983	4.3111	2.3601	2.6324	1.7717		2.3873	2.5386	3.7980	4.3156	4.2570	5.1832
H14	4.0117	4.3495	3.5009	2.1725	1.0979	2.1569	3.5051	4.9631	5.1607	4.2679	3.6205	2.5829	2.3873		1.7654	2.4453	2.5019	3.8312	4.3133
H15	3.6480	3.6807	2.7184	2.1641	1.0995	2.1722	2.9092	4.5616	4.1828	3.5863	2.3299	3.0702	2.5386	1.7654		3.0701	2.4539	2.7111	3.8460
H16	2.5736	3.6662	3.7728	2.9081	2.1696	1.0964	2.1276	4.1913	4.4741	4.7403	4.1398	2.6650	3.7980	2.4453	3.0701		1.7738	3.0578	2.4935
H17	3.3845	4.2997	4.1780	3.5355	2.1715	1.0984	2.1620	5.1376	4.8123	5.2458	4.0690	3.8153	4.3156	2.5019	2.4539	1.7738		2.5763	2.4382
H18	2.1337	2.5467	2.8576	3.3106	2.8101	2.1879	1.0994	3.5941	2.5612	3.8927	2.5398	3.7808	4.2570	3.8312	2.7111	3.0578	2.5763		1.7791
H19	2.0596	3.2744	4.0342	4.1202	3.5191	2.1694	1.0954	4.0323	3.4866	5.0701	4.0828	4.1558	5.1832	4.3133	3.8460	2.4935	2.4382	1.7791

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.567	O1	C2	H8	103.531
O1	C2	H9	110.910	O1	C7	C6	109.282
O1	C7	H18	111.767	O1	C7	H19	106.147
C2	O1	C7	114.575	C2	C3	C4	112.784
C2	C3	H10	107.776	C2	C3	H11	110.399
C3	C2	H8	109.703	C3	C2	H9	109.640
C3	C4	C5	112.551	C3	C4	H12	109.911
C3	C4	H13	108.632	C4	C3	H10	110.232
C4	C3	H11	108.670	C4	C5	C6	114.695
C4	C5	H14	109.026	C4	C5	H15	108.289
C5	C4	H12	109.832	C5	C4	H13	108.000
C5	C6	C7	114.136	C5	C6	H16	109.345
C5	C6	H17	109.371	C6	C5	H14	108.277
C6	C5	H15	109.367	C6	C7	H18	111.215
C6	C7	H19	109.988	C7	C6	H16	106.714
C7	C6	H17	109.235	H8	C2	H9	108.171
H10	C3	H11	106.812	H12	C4	H13	107.774
H14	C5	H15	106.913	H16	C6	H17	107.837
H18	C7	H19	108.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	-0.117
3	C	-0.421
4	C	-0.364
5	C	-0.364
6	C	-0.381
7	C	-0.128
8	H	0.202
9	H	0.172
10	H	0.192
11	H	0.187
12	H	0.200
13	H	0.185
14	H	0.188
15	H	0.178
16	H	0.204
17	H	0.177
18	H	0.172
19	H	0.200

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

	x	y	z	Total
	0.184	0.844	1.157	1.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.688	-1.929	-0.424
y	-1.929	-45.900	-2.116
z	-0.424	-2.116	-45.138

Traceless
	x	y	z
x	2.831	-1.929	-0.424
y	-1.929	-1.987	-2.116
z	-0.424	-2.116	-0.844

Polar
3z²-r²	-1.687
x²-y²	3.212
xy	-1.929
xz	-0.424
yz	-2.116

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

	x	y	z
x	10.078	-0.423	-0.002
y	-0.423	9.176	-0.188
z	-0.002	-0.188	8.022

<r²> (average value of r²) Å²

<r²>	213.970
(<r²>)^1/2	14.628

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/3-21G

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 C6H12O (Oxepane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)