CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.162771
Energy at 298.15K
HF Energy	-309.078778
Nuclear repulsion energy	334.074261

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3000	51.12
2	A	3116	2988	58.01
3	A	3113	2985	15.52
4	A	3109	2982	45.15
5	A	3102	2974	13.51
6	A	3095	2968	37.13
7	A	3056	2931	24.09
8	A	3054	2929	35.21
9	A	3050	2925	30.25
10	A	3037	2912	24.97
11	A	3031	2906	35.31
12	A	3018	2895	71.13
13	A	1502	1441	5.59
14	A	1493	1432	2.94
15	A	1479	1418	5.65
16	A	1473	1413	5.44
17	A	1469	1409	4.04
18	A	1455	1396	2.53
19	A	1399	1341	4.67
20	A	1386	1329	3.45
21	A	1384	1327	5.79
22	A	1375	1318	1.85
23	A	1364	1308	0.34
24	A	1343	1288	0.34
25	A	1313	1259	3.77
26	A	1303	1249	7.67
27	A	1276	1223	2.69
28	A	1257	1205	17.62
29	A	1231	1181	2.07
30	A	1191	1142	5.92
31	A	1166	1118	70.94
32	A	1133	1087	5.80
33	A	1121	1075	26.50
34	A	1056	1012	12.78
35	A	1025	983	4.34
36	A	1021	979	14.39
37	A	981	941	11.07
38	A	904	866	1.37
39	A	902	865	2.72
40	A	863	828	2.01
41	A	826	792	3.37
42	A	815	782	7.65
43	A	761	730	1.15
44	A	558	535	5.48
45	A	497	477	2.00
46	A	414	397	1.57
47	A	354	340	0.56
48	A	319	306	0.10
49	A	265	254	2.21
50	A	193	185	1.96
51	A	155	148	2.91

Unscaled Zero Point Vibrational Energy (zpe) 38463.8 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 36886.8 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 MP2/aug-cc-pVDZ

A	B	C
0.11107	0.09969	0.06062

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.801	-1.189	-0.511
C2	-1.709	-0.189	-0.037
C3	-1.041	1.115	0.428
C4	0.200	1.507	-0.394
C5	1.483	0.828	0.121
C6	1.548	-0.690	-0.097
C7	0.305	-1.453	0.365
H8	-2.364	0.010	-0.899
H9	-2.335	-0.603	0.779
H10	-1.809	1.907	0.372
H11	-0.754	1.044	1.492
H12	0.042	1.265	-1.460
H13	0.340	2.599	-0.329
H14	2.361	1.291	-0.362
H15	1.573	1.045	1.202
H16	1.678	-0.910	-1.171
H17	2.430	-1.098	0.428
H18	0.043	-1.211	1.413
H19	0.488	-2.538	0.308

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4315	2.4996	2.8780	3.1122	2.4364	1.4347	2.0077	2.0879	3.3732	2.9995	2.7625	3.9607	4.0214	3.6828	2.5808	3.3663	2.1007	2.0377
C2	1.4315		1.5371	2.5786	3.3539	3.2954	2.4109	1.1012	1.1083	2.1376	2.1834	2.6841	3.4727	4.3431	3.7189	3.6442	4.2634	2.4928	3.2348
C3	2.4996	1.5371		1.5399	2.5589	3.1995	2.9000	2.1753	2.1791	1.1044	1.1040	2.1820	2.1644	3.4974	2.7274	3.7490	4.1171	2.7490	3.9623
C4	2.8780	2.5786	1.5399		1.5400	2.5942	3.0572	3.0114	3.5007	2.1874	2.1640	1.1045	1.1034	2.1718	2.1559	2.9376	3.5265	3.2679	4.1158
C5	3.1122	3.3539	2.5589	1.5400		1.5354	2.5791	4.0629	4.1300	3.4733	2.6323	2.1839	2.1550	1.1041	1.1065	2.1750	2.1688	2.8112	3.5157
C6	2.4364	3.2954	3.1995	2.5942	1.5354		1.5298	4.0536	3.9809	4.2698	3.2906	2.8190	3.5115	2.1580	2.1681	1.1039	1.1055	2.1947	2.1688
C7	1.4347	2.4109	2.9000	3.0572	2.5791	1.5298		3.2951	2.8035	3.9693	2.9366	3.2840	4.1112	3.5053	2.9242	2.1307	2.1561	1.1072	1.1023
H8	2.0077	1.1012	2.1753	3.0114	4.0629	4.0536	3.2951		1.7870	2.3494	3.0620	2.7701	3.7869	4.9247	4.5811	4.1543	5.0964	3.5537	4.0104
H9	2.0879	1.1083	2.1791	3.5007	4.1300	3.9809	2.8035	1.7870		2.5965	2.3913	3.7616	4.3172	5.1905	4.2623	4.4722	4.8035	2.5345	3.4545
H10	3.3732	2.1376	1.1044	2.1874	3.4733	4.2698	3.9693	2.3494	2.5965		1.7644	2.6820	2.3644	4.2789	3.5878	4.7410	5.1968	3.7731	5.0039
H11	2.9995	2.1834	1.1040	2.1640	2.6323	3.2906	2.9366	3.0620	2.3913	1.7644		3.0654	2.6329	3.6336	2.3450	4.1017	3.9823	2.3928	3.9716
H12	2.7625	2.6841	2.1820	1.1045	2.1839	2.8190	3.2840	2.7701	3.7616	2.6820	3.0654		1.7751	2.5665	3.0796	2.7372	3.8544	3.7928	4.2177
H13	3.9607	3.4727	2.1644	1.1034	2.1550	3.5115	4.1112	3.7869	4.3172	2.3644	2.6329	1.7751		2.4075	2.5059	3.8492	4.3143	4.2003	5.1791
H14	4.0214	4.3431	3.4974	2.1718	1.1041	2.1580	3.5053	4.9247	5.1905	4.2789	3.6336	2.5665	2.4075		1.7692	2.4425	2.5177	3.8455	4.3155
H15	3.6828	3.7189	2.7274	2.1559	1.1065	2.1681	2.9242	4.5811	4.2623	3.5878	2.3450	3.0796	2.5059	1.7692		3.0770	2.4349	2.7345	3.8496
H16	2.5808	3.6442	3.7490	2.9376	2.1750	1.1039	2.1307	4.1543	4.4722	4.7410	4.1017	2.7372	3.8492	2.4425	3.0770		1.7773	3.0728	2.5012
H17	3.3663	4.2634	4.1171	3.5265	2.1688	1.1055	2.1561	5.0964	4.8035	5.1968	3.9823	3.8544	4.3143	2.5177	2.4349	1.7773		2.5852	2.4211
H18	2.1007	2.4928	2.7490	3.2679	2.8112	2.1947	1.1072	3.5537	2.5345	3.7731	2.3928	3.7928	4.2003	3.8455	2.7345	3.0728	2.5852		1.7832
H19	2.0377	3.2348	3.9623	4.1158	3.5157	2.1688	1.1023	4.0104	3.4545	5.0039	3.9716	4.2177	5.1791	4.3155	3.8496	2.5012	2.4211	1.7832

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.664	O1	C2	H8	104.121
O1	C2	H9	109.935	O1	C7	C6	110.499
O1	C7	H18	110.813	O1	C7	H19	106.134
C2	O1	C7	114.526	C2	C3	C4	113.861
C2	C3	H10	106.898	C2	C3	H11	110.446
C3	C2	H8	109.977	C3	C2	H9	109.865
C3	C4	C5	112.372	C3	C4	H12	110.114
C3	C4	H13	108.808	C4	C3	H10	110.544
C4	C3	H11	108.746	C4	C5	C6	115.029
C4	C5	H14	109.345	C4	C5	H15	107.984
C5	C4	H12	110.258	C5	C4	H13	108.089
C5	C6	C7	114.582	C5	C6	H16	109.912
C5	C6	H17	109.341	C6	C5	H14	108.580
C6	C5	H15	109.227	C6	C7	H18	111.668
C6	C7	H19	109.908	C7	C6	H16	106.882
C7	C6	H17	108.734	H8	C2	H9	107.962
H10	C3	H11	106.059	H12	C4	H13	107.024
H14	C5	H15	106.328	H16	C6	H17	107.111
H18	C7	H19	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/aug-cc-pVDZ

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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)