CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-310.945921
Energy at 298.15K
HF Energy	-310.945921
Nuclear repulsion energy	335.770028

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2972	60.00
2	A	3111	2963	68.93
3	A	3109	2960	5.30
4	A	3106	2957	72.55
5	A	3099	2951	13.29
6	A	3095	2947	41.51
7	A	3062	2916	35.09
8	A	3061	2915	19.38
9	A	3058	2912	29.27
10	A	3043	2897	26.07
11	A	3028	2883	43.22
12	A	3019	2875	75.18
13	A	1523	1450	6.62
14	A	1511	1439	3.62
15	A	1501	1429	7.36
16	A	1494	1422	6.32
17	A	1488	1417	5.60
18	A	1476	1405	3.43
19	A	1426	1358	6.61
20	A	1409	1342	11.47
21	A	1403	1336	0.17
22	A	1397	1330	3.83
23	A	1385	1319	0.41
24	A	1360	1295	0.62
25	A	1333	1269	8.01
26	A	1321	1258	24.40
27	A	1294	1232	9.48
28	A	1276	1215	22.21
29	A	1245	1185	2.59
30	A	1214	1156	38.13
31	A	1205	1147	66.60
32	A	1145	1090	6.65
33	A	1130	1076	3.33
34	A	1060	1009	5.75
35	A	1041	992	18.40
36	A	1036	986	3.51
37	A	995	947	6.20
38	A	918	875	3.54
39	A	910	866	0.51
40	A	874	832	2.40
41	A	839	799	4.18
42	A	821	782	6.07
43	A	770	733	0.84
44	A	570	543	6.31
45	A	508	483	2.02
46	A	423	403	1.86
47	A	361	344	0.62
48	A	323	307	0.12
49	A	274	261	2.58
50	A	197	188	2.23
51	A	155	148	3.04

Unscaled Zero Point Vibrational Energy (zpe) 38761.4 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 36908.6 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 M06-2X/6-31+G**

A	B	C
0.11202	0.10073	0.06101

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-1.188	-0.494
C2	-1.698	-0.212	-0.041
C3	-1.058	1.103	0.419
C4	0.184	1.506	-0.387
C5	1.468	0.841	0.127
C6	1.550	-0.670	-0.101
C7	0.320	-1.449	0.356
H8	-2.349	-0.029	-0.901
H9	-2.320	-0.626	0.769
H10	-1.828	1.880	0.350
H11	-0.784	1.045	1.480
H12	0.035	1.267	-1.448
H13	0.312	2.592	-0.321
H14	2.336	1.313	-0.346
H15	1.553	1.049	1.203
H16	1.676	-0.877	-1.171
H17	2.436	-1.068	0.410
H18	0.068	-1.224	1.404
H19	0.517	-2.524	0.289

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4134	2.4819	2.8644	3.0924	2.4206	1.4163	1.9915	2.0678	3.3497	2.9804	2.7578	3.9393	4.0004	3.6514	2.5682	3.3441	2.0801	2.0210
C2	1.4134		1.5334	2.5723	3.3406	3.2806	2.4004	1.0942	1.1014	2.1324	2.1743	2.6784	3.4618	4.3240	3.7016	3.6200	4.2453	2.4959	3.2185
C3	2.4819	1.5334		1.5345	2.5559	3.1960	2.9014	2.1656	2.1696	1.0962	1.0975	2.1694	2.1541	3.4854	2.7259	3.7313	4.1131	2.7664	3.9566
C4	2.8644	2.5723	1.5345		1.5347	2.5853	3.0508	3.0063	3.4865	2.1751	2.1534	1.0976	1.0954	2.1611	2.1472	2.9191	3.5115	3.2675	4.1006
C5	3.0924	3.3406	2.5559	1.5347		1.5301	2.5717	4.0474	4.1123	3.4629	2.6350	2.1714	2.1460	1.0961	1.0993	2.1632	2.1585	2.8023	3.5007
C6	2.4206	3.2806	3.1960	2.5853	1.5301		1.5259	4.0315	3.9665	4.2563	3.2997	2.8037	3.4963	2.1479	2.1578	1.0968	1.0972	2.1838	2.1583
C7	1.4163	2.4004	2.9014	3.0508	2.5717	1.5259		3.2748	2.7960	3.9624	2.9500	3.2735	4.0980	3.4915	2.9113	2.1208	2.1501	1.1012	1.0949
H8	1.9915	1.0942	2.1656	3.0063	4.0474	4.0315	3.2748		1.7732	2.3405	3.0444	2.7684	3.7798	4.9054	4.5616	4.1226	5.0687	3.5472	3.9819
H9	2.0678	1.1014	2.1696	3.4865	4.1123	3.9665	2.7960	1.7732		2.5886	2.3785	3.7477	4.2980	5.1658	4.2413	4.4488	4.7894	2.5421	3.4464
H10	3.3497	2.1324	1.0962	2.1751	3.4629	4.2563	3.9624	2.3405	2.5886		1.7508	2.6605	2.3526	4.2597	3.5841	4.7109	5.1839	3.7870	4.9900
H11	2.9804	2.1743	1.0975	2.1534	2.6350	3.2997	2.9500	3.0444	2.3785	1.7508		3.0486	2.6152	3.6252	2.3528	4.0955	3.9969	2.4244	3.9810
H12	2.7578	2.6784	2.1694	1.0976	2.1714	2.8037	3.2735	2.7684	3.7477	2.6605	3.0486		1.7616	2.5518	3.0624	2.7142	3.8295	3.7869	4.1981
H13	3.9393	3.4618	2.1541	1.0954	2.1460	3.4963	4.0980	3.7798	4.2980	2.3526	2.6152	1.7616		2.3946	2.4988	3.8238	4.2944	4.1950	5.1570
H14	4.0004	4.3240	3.4854	2.1611	1.0961	2.1479	3.4915	4.9054	5.1658	4.2597	3.6252	2.5518	2.3946		1.7561	2.4324	2.5004	3.8270	4.2947
H15	3.6514	3.7016	2.7259	2.1472	1.0993	2.1578	2.9113	4.5616	4.2413	3.5841	2.3528	3.0624	2.4988	1.7561		3.0596	2.4270	2.7218	3.8309
H16	2.5682	3.6200	3.7313	2.9191	2.1632	1.0968	2.1208	4.1226	4.4488	4.7109	4.0955	2.7142	3.8238	2.4324	3.0596		1.7640	3.0557	2.4877
H17	3.3441	4.2453	4.1131	3.5115	2.1585	1.0972	2.1501	5.0687	4.7894	5.1839	3.9969	3.8295	4.2944	2.5004	2.4270	1.7640		2.5728	2.4122
H18	2.0801	2.4959	2.7664	3.2675	2.8023	2.1838	1.1012	3.5472	2.5421	3.7870	2.4244	3.7869	4.1950	3.8270	2.7218	3.0557	2.5728		1.7710
H19	2.0210	3.2185	3.9566	4.1006	3.5007	2.1583	1.0949	3.9819	3.4464	4.9900	3.9810	4.1981	5.1570	4.2947	3.8309	2.4877	2.4122	1.7710

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.691	O1	C2	H8	104.444
O1	C2	H9	110.005	O1	C7	C6	110.659
O1	C7	H18	110.809	O1	C7	H19	106.478
C2	O1	C7	116.048	C2	C3	C4	113.955
C2	C3	H10	107.201	C2	C3	H11	110.368
C3	C2	H8	109.878	C3	C2	H9	109.772
C3	C4	C5	112.765	C3	C4	H12	109.907
C3	C4	H13	108.839	C4	C3	H10	110.441
C4	C3	H11	108.669	C4	C5	C6	115.032
C4	C5	H14	109.328	C4	C5	H15	108.073
C5	C4	H12	110.047	C5	C4	H13	108.197
C5	C6	C7	114.601	C5	C6	H16	109.761
C5	C6	H17	109.376	C6	C5	H14	108.614
C6	C5	H15	109.196	C6	C7	H18	111.432
C6	C7	H19	109.788	C7	C6	H16	106.780
C7	C6	H17	109.013	H8	C2	H9	107.734
H10	C3	H11	105.904	H12	C4	H13	106.890
H14	C5	H15	106.241	H16	C6	H17	107.023
H18	C7	H19	107.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.376
2	C	-0.159
3	C	-0.279
4	C	-0.263
5	C	-0.346
6	C	-0.253
7	C	-0.133
8	H	0.152
9	H	0.137
10	H	0.157
11	H	0.151
12	H	0.165
13	H	0.150
14	H	0.151
15	H	0.150
16	H	0.168
17	H	0.148
18	H	0.130
19	H	0.150

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

	x	y	z	Total
	0.348	0.934	1.078	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.032	-2.304	-0.640
y	-2.304	-46.257	-2.022
z	-0.640	-2.022	-45.990

Traceless
	x	y	z
x	2.091	-2.304	-0.640
y	-2.304	-1.246	-2.022
z	-0.640	-2.022	-0.845

Polar
3z²-r²	-1.691
x²-y²	2.225
xy	-2.304
xz	-0.640
yz	-2.022

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

	x	y	z
x	11.445	-0.315	-0.092
y	-0.315	10.858	-0.165
z	-0.092	-0.165	9.570

<r²> (average value of r²) Å²

<r²>	211.150
(<r²>)^1/2	14.531

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: M06-2X/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: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)