CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-310.620653
Energy at 298.15K
HF Energy	-310.620653
Nuclear repulsion energy	333.664995

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	2999	49.49
2	A	3128	2990	45.66
3	A	3117	2980	52.84
4	A	3111	2973	26.27
5	A	3098	2961	26.55
6	A	3092	2955	42.22
7	A	3061	2926	18.13
8	A	3056	2921	25.59
9	A	3054	2919	54.68
10	A	3036	2902	34.76
11	A	3036	2902	21.73
12	A	3026	2892	61.87
13	A	1553	1484	11.87
14	A	1544	1476	6.18
15	A	1534	1466	5.99
16	A	1533	1465	4.59
17	A	1529	1462	4.17
18	A	1519	1452	6.46
19	A	1438	1375	0.84
20	A	1426	1363	3.08
21	A	1423	1360	2.53
22	A	1413	1351	0.60
23	A	1406	1344	3.07
24	A	1401	1340	3.21
25	A	1341	1282	2.82
26	A	1338	1279	2.84
27	A	1308	1250	2.32
28	A	1287	1230	13.99
29	A	1265	1209	1.17
30	A	1231	1177	4.21
31	A	1185	1133	48.86
32	A	1163	1111	6.31
33	A	1141	1091	35.74
34	A	1081	1033	14.55
35	A	1062	1015	10.07
36	A	1034	988	9.84
37	A	1011	966	18.96
38	A	929	888	0.53
39	A	920	880	4.03
40	A	875	836	1.05
41	A	847	810	2.91
42	A	828	791	9.62
43	A	771	737	1.92
44	A	568	543	7.58
45	A	510	487	2.99
46	A	415	397	2.40
47	A	355	340	1.23
48	A	323	309	0.26
49	A	277	265	3.80
50	A	191	183	3.04
51	A	134	128	4.31

Unscaled Zero Point Vibrational Energy (zpe) 39028.8 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 37307.6 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 PBE1PBE/6-31G

A	B	C
0.11030	0.09971	0.06014

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.714	-1.255	-0.489
C2	-1.701	-0.301	-0.037
C3	-1.134	1.048	0.415
C4	0.088	1.518	-0.387
C5	1.410	0.930	0.130
C6	1.596	-0.571	-0.111
C7	0.441	-1.443	0.364
H8	-2.347	-0.169	-0.910
H9	-2.308	-0.743	0.768
H10	-1.945	1.785	0.340
H11	-0.861	1.009	1.479
H12	-0.043	1.270	-1.449
H13	0.152	2.613	-0.323
H14	2.249	1.464	-0.336
H15	1.479	1.136	1.210
H16	1.718	-0.761	-1.185
H17	2.522	-0.905	0.379
H18	0.190	-1.246	1.417
H19	0.703	-2.502	0.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4445	2.5090	2.8887	3.1099	2.4389	1.4482	2.0053	2.0934	3.3831	3.0035	2.7837	3.9668	4.0247	3.6622	2.5781	3.3690	2.1099	2.0363
C2	1.4445		1.5314	2.5755	3.3502	3.3088	2.4600	1.0939	1.1012	2.1346	2.1731	2.6854	3.4649	4.3369	3.7056	3.6359	4.2863	2.5657	3.2739
C3	2.5090	1.5314		1.5359	2.5632	3.2175	2.9473	2.1696	2.1697	1.0988	1.0992	2.1717	2.1562	3.4909	2.7327	3.7376	4.1455	2.8314	3.9993
C4	2.8887	2.5755	1.5359		1.5370	2.5918	3.0755	3.0080	3.4911	2.1755	2.1549	1.0984	1.0980	2.1626	2.1521	2.9138	3.5194	3.3025	4.1205
C5	3.1099	3.3502	2.5632	1.5370		1.5319	2.5742	4.0504	4.1269	3.4689	2.6432	2.1729	2.1492	1.0984	1.1013	2.1645	2.1602	2.8072	3.5070
C6	2.4389	3.3088	3.2175	2.5918	1.5319		1.5233	4.0430	4.0055	4.2774	3.3264	2.8049	3.5024	2.1493	2.1617	1.0979	1.0995	2.1836	2.1618
C7	1.4482	2.4600	2.9473	3.0755	2.5742	1.5233		3.3192	2.8651	4.0144	2.9920	3.2989	4.1235	3.4946	2.9059	2.1209	2.1498	1.1007	1.0945
H8	2.0053	1.0939	2.1696	3.0080	4.0504	4.0430	3.3192		1.7744	2.3548	3.0504	2.7694	3.7850	4.9110	4.5643	4.1170	5.0901	3.6071	4.0183
H9	2.0934	1.1012	2.1697	3.4911	4.1269	4.0055	2.8651	1.7744		2.5898	2.3807	3.7549	4.3013	5.1824	4.2502	4.4752	4.8485	2.6293	3.5220
H10	3.3831	2.1346	1.0988	2.1755	3.4689	4.2774	4.0144	2.3548	2.5898		1.7535	2.6617	2.3498	4.2605	3.5917	4.7149	5.2150	3.8607	5.0396
H11	3.0035	2.1731	1.0992	2.1549	2.6432	3.3264	2.9920	3.0504	2.3807	1.7535		3.0518	2.6165	3.6303	2.3589	4.1095	4.0403	2.4885	4.0282
H12	2.7837	2.6854	2.1717	1.0984	2.1729	2.8049	3.2989	2.7694	3.7549	2.6617	3.0518		1.7629	2.5551	3.0665	2.7011	3.8278	3.8210	4.2137
H13	3.9668	3.4649	2.1562	1.0980	2.1492	3.5024	4.1235	3.7850	4.3013	2.3498	2.6165	1.7629		2.3910	2.5081	3.8180	4.2994	4.2328	5.1786
H14	4.0247	4.3369	3.4909	2.1626	1.0984	2.1493	3.4946	4.9110	5.1824	4.2605	3.6303	2.5551	2.3910		1.7585	2.4399	2.4898	3.8288	4.3002
H15	3.6622	3.7056	2.7327	2.1521	1.1013	2.1617	2.9059	4.5643	4.2502	3.5917	2.3589	3.0665	2.5081	1.7585		3.0648	2.4385	2.7160	3.8355
H16	2.5781	3.6359	3.7376	2.9138	2.1645	1.0979	2.1209	4.1170	4.4752	4.7149	4.1095	2.7011	3.8180	2.4399	3.0648		1.7645	3.0571	2.4885
H17	3.3690	4.2863	4.1455	3.5194	2.1602	1.0995	2.1498	5.0901	4.8485	5.2150	4.0403	3.8278	4.2994	2.4898	2.4385	1.7645		2.5758	2.4227
H18	2.1099	2.5657	2.8314	3.3025	2.8072	2.1836	1.1007	3.6071	2.6293	3.8607	2.4885	3.8210	4.2328	3.8288	2.7160	3.0571	2.5758		1.7743
H19	2.0363	3.2739	3.9993	4.1205	3.5070	2.1618	1.0945	4.0183	3.5220	5.0396	4.0282	4.2137	5.1786	4.3002	3.8355	2.4885	2.4227	1.7743

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.909	O1	C2	H8	103.505
O1	C2	H9	109.907	O1	C7	C6	110.301
O1	C7	H18	111.008	O1	C7	H19	105.578
C2	O1	C7	116.516	C2	C3	C4	114.204
C2	C3	H10	107.358	C2	C3	H11	110.314
C3	C2	H8	110.353	C3	C2	H9	109.932
C3	C4	C5	113.047	C3	C4	H12	109.944
C3	C4	H13	108.754	C4	C3	H10	110.216
C4	C3	H11	108.588	C4	C5	C6	115.244
C4	C5	H14	109.150	C4	C5	H15	108.176
C5	C4	H12	109.957	C5	C4	H13	108.146
C5	C6	C7	114.824	C5	C6	H16	109.685
C5	C6	H17	109.255	C6	C5	H14	108.476
C6	C5	H15	109.267	C6	C7	H18	111.637
C6	C7	H19	110.265	C7	C6	H16	106.899
C7	C6	H17	109.035	H8	C2	H9	107.872
H10	C3	H11	105.835	H12	C4	H13	106.774
H14	C5	H15	106.150	H16	C6	H17	106.833
H18	C7	H19	107.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.535
2	C	-0.062
3	C	-0.358
4	C	-0.308
5	C	-0.316
6	C	-0.310
7	C	-0.084
8	H	0.180
9	H	0.153
10	H	0.169
11	H	0.162
12	H	0.175
13	H	0.160
14	H	0.162
15	H	0.152
16	H	0.179
17	H	0.154
18	H	0.147
19	H	0.179

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

	x	y	z	Total
	0.328	1.106	1.259	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.488	-2.488	-0.654
y	-2.488	-45.774	-2.347
z	-0.654	-2.347	-45.083

Traceless
	x	y	z
x	2.940	-2.488	-0.654
y	-2.488	-1.988	-2.347
z	-0.654	-2.347	-0.952

Polar
3z²-r²	-1.903
x²-y²	3.285
xy	-2.488
xz	-0.654
yz	-2.347

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

	x	y	z
x	10.332	-0.441	-0.002
y	-0.441	9.542	-0.155
z	-0.002	-0.155	8.455

<r²> (average value of r²) Å²

<r²>	212.857
(<r²>)^1/2	14.590

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)