CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-311.077107
Energy at 298.15K
HF Energy	-311.077107
Nuclear repulsion energy	333.908266

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2961	84.40
2	A	3081	2951	78.01
3	A	3076	2947	5.09
4	A	3071	2942	74.62
5	A	3064	2935	30.24
6	A	3059	2930	41.21
7	A	3037	2910	15.32
8	A	3033	2906	30.72
9	A	3030	2903	33.61
10	A	3016	2889	20.52
11	A	3004	2878	40.86
12	A	2981	2856	78.95
13	A	1542	1477	3.52
14	A	1531	1467	1.87
15	A	1524	1460	3.16
16	A	1519	1455	3.76
17	A	1514	1451	3.24
18	A	1503	1440	1.73
19	A	1442	1381	7.93
20	A	1422	1362	19.09
21	A	1415	1355	0.70
22	A	1408	1349	2.24
23	A	1402	1343	2.11
24	A	1381	1323	0.13
25	A	1341	1285	2.74
26	A	1328	1272	10.50
27	A	1300	1246	3.23
28	A	1282	1228	17.64
29	A	1253	1200	1.96
30	A	1218	1167	3.93
31	A	1181	1131	86.32
32	A	1144	1096	43.91
33	A	1116	1069	3.51
34	A	1052	1008	1.13
35	A	1038	994	9.69
36	A	1016	974	13.49
37	A	997	955	10.74
38	A	914	875	0.12
39	A	907	869	3.54
40	A	857	821	3.06
41	A	838	802	3.28
42	A	818	784	5.44
43	A	760	728	1.27
44	A	570	546	5.70
45	A	505	484	2.04
46	A	413	396	1.54
47	A	355	340	0.67
48	A	323	309	0.13
49	A	275	263	2.41
50	A	190	182	2.24
51	A	134	129	2.22

Unscaled Zero Point Vibrational Energy (zpe) 38633.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 37011.1 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 B3LYPultrafine/6-31G*

A	B	C
0.10990	0.10015	0.06000

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.773	-1.218	-0.487
C2	-1.697	-0.239	-0.035
C3	-1.086	1.105	0.404
C4	0.167	1.529	-0.381
C5	1.458	0.864	0.132
C6	1.564	-0.650	-0.104
C7	0.350	-1.465	0.351
H8	-2.360	-0.083	-0.893
H9	-2.314	-0.646	0.785
H10	-1.872	1.866	0.305
H11	-0.835	1.076	1.473
H12	0.032	1.319	-1.451
H13	0.286	2.617	-0.290
H14	2.324	1.350	-0.337
H15	1.543	1.069	1.210
H16	1.699	-0.849	-1.175
H17	2.461	-1.033	0.403
H18	0.109	-1.273	1.408
H19	0.571	-2.535	0.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4194	2.5071	2.9055	3.1139	2.4355	1.4227	1.9926	2.0779	3.3676	3.0177	2.8311	3.9829	4.0265	3.6703	2.5927	3.3595	2.0910	2.0240
C2	1.4194		1.5403	2.5932	3.3469	3.2875	2.4167	1.0957	1.1035	2.1395	2.1789	2.7249	3.4863	4.3348	3.7093	3.6340	4.2557	2.5322	3.2403
C3	2.5071	1.5403		1.5392	2.5703	3.2188	2.9441	2.1714	2.1719	1.0984	1.0986	2.1767	2.1564	3.4988	2.7503	3.7512	4.1415	2.8443	4.0019
C4	2.9055	2.5932	1.5392		1.5400	2.6031	3.0876	3.0409	3.4998	2.1779	2.1565	1.0983	1.0977	2.1648	2.1533	2.9384	3.5273	3.3256	4.1340
C5	3.1139	3.3469	2.5703	1.5400		1.5360	2.5884	4.0650	4.1154	3.4819	2.6654	2.1784	2.1501	1.0982	1.1006	2.1686	2.1631	2.8318	3.5154
C6	2.4355	3.2875	3.2188	2.6031	1.5360		1.5312	4.0423	3.9785	4.2780	3.3499	2.8353	3.5126	2.1525	2.1633	1.0981	1.0995	2.1895	2.1612
C7	1.4227	2.4167	2.9441	3.0876	2.5884	1.5312		3.2864	2.8205	4.0039	3.0199	3.3314	4.1318	3.5065	2.9291	2.1277	2.1552	1.1016	1.0968
H8	1.9926	1.0957	2.1714	3.0409	4.0650	4.0423	3.2864		1.7707	2.3386	3.0443	2.8281	3.8276	4.9299	4.5805	4.1402	5.0817	3.5787	3.9909
H9	2.0779	1.1035	2.1719	3.4998	4.1154	3.9785	2.8205	1.7707		2.5950	2.3719	3.7902	4.3079	5.1727	4.2423	4.4707	4.8056	2.5789	3.4884
H10	3.3676	2.1395	1.0984	2.1779	3.4819	4.2780	4.0039	2.3386	2.5950		1.7506	2.6470	2.3609	4.2763	3.6218	4.7238	5.2141	3.8720	5.0335
H11	3.0177	2.1789	1.0986	2.1565	2.6654	3.3499	3.0199	3.0443	2.3719	1.7506		3.0598	2.5959	3.6516	2.3928	4.1406	4.0566	2.5323	4.0613
H12	2.8311	2.7249	2.1767	1.0983	2.1784	2.8353	3.3314	2.8281	3.7902	2.6470	3.0598		1.7595	2.5488	3.0701	2.7493	3.8565	3.8603	4.2504
H13	3.9829	3.4863	2.1564	1.0977	2.1501	3.5126	4.1318	3.8276	4.3079	2.3609	2.5959	1.7595		2.4002	2.4950	3.8465	4.3049	4.2479	5.1885
H14	4.0265	4.3348	3.4988	2.1648	1.0982	2.1525	3.5065	4.9299	5.1727	4.2763	3.6516	2.5488	2.4002		1.7554	2.4359	2.4995	3.8519	4.3040
H15	3.6703	3.7093	2.7503	2.1533	1.1006	2.1633	2.9291	4.5805	4.2423	3.6218	2.3928	3.0701	2.4950	1.7554		3.0647	2.4310	2.7533	3.8521
H16	2.5927	3.6340	3.7512	2.9384	2.1686	1.0981	2.1277	4.1402	4.4707	4.7238	4.1406	2.7493	3.8465	2.4359	3.0647		1.7627	3.0634	2.4834
H17	3.3595	4.2557	4.1415	3.5273	2.1631	1.0995	2.1552	5.0817	4.8056	5.2141	4.0566	3.8565	4.3049	2.4995	2.4310	1.7627		2.5691	2.4185
H18	2.0910	2.5322	2.8443	3.3256	2.8318	2.1895	1.1016	3.5787	2.5789	3.8720	2.5323	3.8603	4.2479	3.8519	2.7533	3.0634	2.5691		1.7693
H19	2.0240	3.2403	4.0019	4.1340	3.5154	2.1612	1.0968	3.9909	3.4884	5.0335	4.0613	4.2504	5.1885	4.3040	3.8521	2.4834	2.4185	1.7693

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.728	O1	C2	H8	104.053
O1	C2	H9	110.266	O1	C7	C6	111.023
O1	C7	H18	111.220	O1	C7	H19	106.172
C2	O1	C7	116.495	C2	C3	C4	114.723
C2	C3	H10	107.161	C2	C3	H11	110.191
C3	C2	H8	109.776	C3	C2	H9	109.357
C3	C4	C5	113.175	C3	C4	H12	110.119
C3	C4	H13	108.572	C4	C3	H10	110.206
C4	C3	H11	108.525	C4	C5	C6	115.612
C4	C5	H14	109.132	C4	C5	H15	108.106
C5	C4	H12	110.191	C5	C4	H13	108.028
C5	C6	C7	115.113	C5	C6	H16	109.716
C5	C6	H17	109.200	C6	C5	H14	108.458
C6	C5	H15	109.156	C6	C7	H18	111.486
C6	C7	H19	109.533	C7	C6	H16	106.890
C7	C6	H17	108.914	H8	C2	H9	107.247
H10	C3	H11	105.654	H12	C4	H13	106.499
H14	C5	H15	105.951	H16	C6	H17	106.664
H18	C7	H19	107.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.471
2	C	-0.016
3	C	-0.299
4	C	-0.250
5	C	-0.261
6	C	-0.257
7	C	-0.032
8	H	0.141
9	H	0.119
10	H	0.137
11	H	0.134
12	H	0.142
13	H	0.130
14	H	0.132
15	H	0.126
16	H	0.144
17	H	0.125
18	H	0.119
19	H	0.139

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

	x	y	z	Total
	0.309	0.845	0.942	1.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.328	-2.083	-0.510
y	-2.083	-45.404	-1.717
z	-0.510	-1.717	-44.883

Traceless
	x	y	z
x	1.816	-2.083	-0.510
y	-2.083	-1.299	-1.717
z	-0.510	-1.717	-0.517

Polar
3z²-r²	-1.034
x²-y²	2.076
xy	-2.083
xz	-0.510
yz	-1.717

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

	x	y	z
x	10.443	-0.398	-0.035
y	-0.398	9.799	-0.177
z	-0.035	-0.177	8.541

<r²> (average value of r²) Å²

<r²>	213.171
(<r²>)^1/2	14.600

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)