CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-310.208367
Energy at 298.15K
HF Energy	-309.066299
Nuclear repulsion energy	335.804570

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	2971	57.80
2	A	3178	2961	55.90
3	A	3173	2956	45.54
4	A	3169	2952	41.54
5	A	3161	2945	17.36
6	A	3155	2940	41.65
7	A	3123	2909	20.22
8	A	3120	2906	41.00
9	A	3117	2903	36.76
10	A	3103	2890	24.93
11	A	3098	2886	35.48
12	A	3087	2876	65.65
13	A	1570	1463	4.47
14	A	1561	1455	2.17
15	A	1550	1444	5.60
16	A	1544	1439	4.76
17	A	1539	1433	4.31
18	A	1527	1423	2.91
19	A	1466	1366	7.83
20	A	1450	1350	14.83
21	A	1447	1348	0.07
22	A	1440	1341	3.13
23	A	1429	1332	1.49
24	A	1403	1307	0.00
25	A	1360	1267	5.58
26	A	1348	1256	14.66
27	A	1322	1231	3.87
28	A	1305	1215	23.97
29	A	1277	1190	2.23
30	A	1239	1155	8.81
31	A	1223	1139	83.07
32	A	1173	1092	14.30
33	A	1155	1076	3.94
34	A	1081	1007	6.47
35	A	1061	988	6.30
36	A	1053	981	13.73
37	A	1018	948	8.14
38	A	932	868	2.46
39	A	930	866	1.47
40	A	886	825	2.87
41	A	857	798	3.90
42	A	837	780	5.87
43	A	783	729	1.08
44	A	576	536	6.63
45	A	515	480	2.06
46	A	424	395	1.80
47	A	362	338	0.65
48	A	327	305	0.11
49	A	275	256	2.93
50	A	195	182	2.84
51	A	153	143	3.01

Unscaled Zero Point Vibrational Energy (zpe) 39630.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 36920.1 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 MP3=FULL/6-31+G**

A	B	C
0.11178	0.10081	0.06093

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.769	-1.198	-0.499
C2	-1.697	-0.228	-0.036
C3	-1.070	1.094	0.417
C4	0.168	1.510	-0.386
C5	1.457	0.856	0.124
C6	1.557	-0.655	-0.098
C7	0.339	-1.450	0.357
H8	-2.350	-0.055	-0.889
H9	-2.305	-0.647	0.772
H10	-1.845	1.859	0.343
H11	-0.799	1.042	1.474
H12	0.022	1.280	-1.444
H13	0.286	2.592	-0.310
H14	2.315	1.332	-0.353
H15	1.544	1.067	1.194
H16	1.692	-0.863	-1.161
H17	2.441	-1.036	0.418
H18	0.083	-1.234	1.399
H19	0.546	-2.517	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4197	2.4871	2.8680	3.0928	2.4224	1.4229	1.9892	2.0684	3.3488	2.9850	2.7673	3.9385	3.9921	3.6537	2.5705	3.3429	2.0808	2.0196
C2	1.4197		1.5319	2.5729	3.3390	3.2823	2.4067	1.0883	1.0951	2.1266	2.1677	2.6849	3.4579	4.3160	3.7003	3.6263	4.2405	2.4977	3.2200
C3	2.4871	1.5319		1.5335	2.5558	3.1981	2.9090	2.1601	2.1641	1.0913	1.0918	2.1659	2.1473	3.4799	2.7272	3.7350	4.1070	2.7771	3.9583
C4	2.8680	2.5729	1.5335		1.5338	2.5884	3.0566	3.0067	3.4801	2.1690	2.1477	1.0918	1.0906	2.1547	2.1419	2.9247	3.5068	3.2744	4.0994
C5	3.0928	3.3390	2.5558	1.5338		1.5299	2.5728	4.0438	4.1030	3.4584	2.6352	2.1677	2.1388	1.0911	1.0938	2.1588	2.1521	2.8067	3.4969
C6	2.4224	3.2823	3.1981	2.5884	1.5299		1.5239	4.0310	3.9590	4.2530	3.3011	2.8122	3.4927	2.1419	2.1529	1.0913	1.0925	2.1790	2.1527
C7	1.4229	2.4067	2.9090	3.0566	2.5728	1.5239		3.2755	2.7944	3.9649	2.9580	3.2851	4.0964	3.4853	2.9134	2.1159	2.1433	1.0945	1.0891
H8	1.9892	1.0883	2.1601	3.0067	4.0438	4.0310	3.2755		1.7647	2.3321	3.0321	2.7774	3.7799	4.8960	4.5564	4.1304	5.0621	3.5418	3.9771
H9	2.0684	1.0951	2.1641	3.4801	4.1030	3.9590	2.7944	1.7647		2.5844	2.3695	3.7468	4.2867	5.1506	4.2345	4.4450	4.7752	2.5377	3.4440
H10	3.3488	2.1266	1.0913	2.1690	3.4584	4.2530	3.9649	2.3321	2.5844		1.7439	2.6483	2.3460	4.2504	3.5826	4.7096	5.1728	3.7945	4.9867
H11	2.9850	2.1677	1.0918	2.1477	2.6352	3.3011	2.9580	3.0321	2.3695	1.7439		3.0397	2.5999	3.6214	2.3591	4.0951	3.9907	2.4415	3.9859
H12	2.7673	2.6849	2.1659	1.0918	2.1677	2.8122	3.2851	2.7774	3.7468	2.6483	3.0397		1.7537	2.5394	3.0526	2.7311	3.8315	3.7946	4.2031
H13	3.9385	3.4579	2.1473	1.0906	2.1388	3.4927	4.0964	3.7799	4.2867	2.3460	2.5999	1.7537		2.3881	2.4835	3.8254	4.2817	4.1945	5.1490
H14	3.9921	4.3160	3.4799	2.1547	1.0911	2.1419	3.4853	4.8960	5.1506	4.2504	3.6214	2.5394	2.3881		1.7490	2.4207	2.4939	3.8254	4.2835
H15	3.6537	3.7003	2.7272	2.1419	1.0938	2.1529	2.9134	4.5564	4.2345	3.5826	2.3591	3.0526	2.4835	1.7490		3.0485	2.4146	2.7331	3.8302
H16	2.5705	3.6263	3.7350	2.9247	2.1588	1.0913	2.1159	4.1304	4.4450	4.7096	4.0951	2.7311	3.8254	2.4207	3.0485		1.7564	3.0457	2.4762
H17	3.3429	4.2405	4.1070	3.5068	2.1521	1.0925	2.1433	5.0621	4.7752	5.1728	3.9907	3.8315	4.2817	2.4939	2.4146	1.7564		2.5614	2.4091
H18	2.0808	2.4977	2.7771	3.2744	2.8067	2.1790	1.0945	3.5418	2.5377	3.7945	2.4415	3.7946	4.1945	3.8254	2.7331	3.0457	2.5614		1.7622
H19	2.0196	3.2200	3.9583	4.0994	3.4969	2.1527	1.0891	3.9771	3.4440	4.9867	3.9859	4.2031	5.1490	4.2835	3.8302	2.4762	2.4091	1.7622

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.786	O1	C2	H8	104.174
O1	C2	H9	109.996	O1	C7	C6	110.537
O1	C7	H18	110.823	O1	C7	H19	106.267
C2	O1	C7	115.697	C2	C3	C4	114.143
C2	C3	H10	107.137	C2	C3	H11	110.291
C3	C2	H8	109.896	C3	C2	H9	109.817
C3	C4	C5	112.863	C3	C4	H12	110.038
C3	C4	H13	108.652	C4	C3	H10	110.317
C4	C3	H11	108.608	C4	C5	C6	115.311
C4	C5	H14	109.176	C4	C5	H15	108.031
C5	C4	H12	110.160	C5	C4	H13	107.973
C5	C6	C7	114.810	C5	C6	H16	109.760
C5	C6	H17	109.166	C6	C5	H14	108.452
C6	C5	H15	109.155	C6	C7	H18	111.595
C6	C7	H19	109.825	C7	C6	H16	106.844
C7	C6	H17	108.887	H8	C2	H9	107.844
H10	C3	H11	106.039	H12	C4	H13	106.948
H14	C5	H15	106.352	H16	C6	H17	107.085
H18	C7	H19	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP3=FULL/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 C6H12O (Oxepane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)