CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.987380
Energy at 298.15K
HF Energy	-310.987380
Nuclear repulsion energy	334.095163

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3014	2975	100.69
2	A	3007	2968	66.98
3	A	3002	2963	12.02
4	A	2995	2956	84.40
5	A	2991	2952	24.87
6	A	2986	2947	39.95
7	A	2964	2925	24.43
8	A	2962	2923	32.86
9	A	2955	2916	31.98
10	A	2943	2905	23.77
11	A	2928	2890	46.57
12	A	2899	2861	95.68
13	A	1482	1463	5.78
14	A	1473	1453	2.89
15	A	1464	1445	5.30
16	A	1460	1441	4.99
17	A	1456	1437	3.36
18	A	1443	1424	2.90
19	A	1384	1366	4.56
20	A	1369	1351	7.79
21	A	1358	1341	1.07
22	A	1355	1337	1.57
23	A	1348	1330	0.53
24	A	1335	1317	0.30
25	A	1300	1283	3.05
26	A	1285	1268	5.65
27	A	1257	1241	3.23
28	A	1241	1225	11.44
29	A	1213	1197	1.40
30	A	1176	1161	3.30
31	A	1128	1113	37.22
32	A	1093	1079	81.83
33	A	1085	1070	12.18
34	A	1024	1010	2.32
35	A	1009	996	10.20
36	A	979	966	17.44
37	A	963	951	18.53
38	A	890	878	0.23
39	A	879	868	2.76
40	A	831	820	2.69
41	A	809	798	3.28
42	A	794	784	8.08
43	A	737	727	1.50
44	A	556	549	5.58
45	A	496	489	1.87
46	A	407	402	1.31
47	A	348	344	0.48
48	A	318	314	0.13
49	A	272	269	1.92
50	A	187	184	1.77
51	A	134	132	2.43

Unscaled Zero Point Vibrational Energy (zpe) 37489.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 37001.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.11034	0.10000	0.06012

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.830	-1.198	-0.481
C2	-1.708	-0.166	-0.042
C3	-1.031	1.138	0.411
C4	0.230	1.519	-0.382
C5	1.494	0.808	0.129
C6	1.533	-0.706	-0.111
C7	0.293	-1.469	0.357
H8	-2.346	0.029	-0.911
H9	-2.355	-0.543	0.768
H10	-1.785	1.932	0.332
H11	-0.771	1.079	1.475
H12	0.082	1.307	-1.448
H13	0.386	2.602	-0.296
H14	2.378	1.260	-0.338
H15	1.584	1.005	1.207
H16	1.652	-0.909	-1.183
H17	2.415	-1.129	0.390
H18	0.059	-1.250	1.410
H19	0.473	-2.548	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4242	2.5088	2.9184	3.1297	2.4423	1.4268	1.9973	2.0776	3.3719	3.0023	2.8360	3.9938	4.0438	3.6784	2.5948	3.3608	2.0906	2.0248
C2	1.4242		1.5376	2.5903	3.3506	3.2865	2.4206	1.0956	1.1038	2.1323	2.1748	2.7112	3.4797	4.3374	3.7107	3.6246	4.2561	2.5310	3.2458
C3	2.5088	1.5376		1.5370	2.5616	3.2013	2.9247	2.1698	2.1695	1.0977	1.0975	2.1735	2.1561	3.4922	2.7371	3.7319	4.1254	2.8088	3.9836
C4	2.9184	2.5903	1.5370		1.5374	2.5930	3.0791	3.0230	3.5008	2.1769	2.1549	1.0977	1.0968	2.1640	2.1502	2.9260	3.5196	3.3027	4.1282
C5	3.1297	3.3506	2.5616	1.5374		1.5331	2.5846	4.0538	4.1284	3.4720	2.6484	2.1745	2.1501	1.0975	1.0999	2.1666	2.1612	2.8169	3.5112
C6	2.4423	3.2865	3.2013	2.5930	1.5331		1.5301	4.0289	3.9896	4.2621	3.3179	2.8189	3.5054	2.1516	2.1599	1.0976	1.0991	2.1872	2.1614
C7	1.4268	2.4206	2.9247	3.0791	2.5846	1.5301		3.2886	2.8348	3.9857	2.9788	3.3182	4.1238	3.5044	2.9176	2.1285	2.1500	1.1014	1.0966
H8	1.9973	1.0956	2.1698	3.0230	4.0538	4.0289	3.2886		1.7743	2.3411	3.0461	2.7966	3.8033	4.9154	4.5704	4.1154	5.0702	3.5789	4.0010
H9	2.0776	1.1038	2.1695	3.5008	4.1284	3.9896	2.8348	1.7743		2.5767	2.3742	3.7784	4.3050	5.1839	4.2548	4.4713	4.8208	2.5956	3.5009
H10	3.3719	2.1323	1.0977	2.1769	3.4720	4.2621	3.9857	2.3411	2.5767		1.7507	2.6545	2.3575	4.2697	3.6027	4.7092	5.1979	3.8323	5.0173
H11	3.0023	2.1748	1.0975	2.1549	2.6484	3.3179	2.9788	3.0461	2.3742	1.7507		3.0541	2.6067	3.6381	2.3715	4.1091	4.0253	2.4725	4.0161
H12	2.8360	2.7112	2.1735	1.0977	2.1745	2.8189	3.3182	2.7966	3.7784	2.6545	3.0541		1.7598	2.5502	3.0658	2.7285	3.8417	3.8354	4.2430
H13	3.9938	3.4797	2.1561	1.0968	2.1501	3.5054	4.1238	3.8033	4.3050	2.3575	2.6067	1.7598		2.4014	2.4987	3.8358	4.3019	4.2249	5.1826
H14	4.0438	4.3374	3.4922	2.1640	1.0975	2.1516	3.5044	4.9154	5.1839	4.2697	3.6381	2.5502	2.4014		1.7559	2.4386	2.4983	3.8386	4.3028
H15	3.6784	3.7107	2.7371	2.1502	1.0999	2.1599	2.9176	4.5704	4.2548	3.6027	2.3715	3.0658	2.4987	1.7559		3.0626	2.4315	2.7296	3.8364
H16	2.5948	3.6246	3.7319	2.9260	2.1666	1.0976	2.1285	4.1154	4.4713	4.7092	4.1091	2.7285	3.8358	2.4386	3.0626		1.7623	3.0622	2.4930
H17	3.3608	4.2561	4.1254	3.5196	2.1612	1.0991	2.1500	5.0702	4.8208	5.1979	4.0253	3.8417	4.3019	2.4983	2.4315	1.7623		2.5706	2.4079
H18	2.0906	2.5310	2.8088	3.3027	2.8169	2.1872	1.1014	3.5789	2.5956	3.8323	2.4725	3.8354	4.2249	3.8386	2.7296	3.0622	2.5706		1.7707
H19	2.0248	3.2458	3.9836	4.1282	3.5112	2.1614	1.0966	4.0010	3.5009	5.0173	4.0161	4.2430	5.1826	4.3028	3.8364	2.4930	2.4079	1.7707

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.731	O1	C2	H8	104.108
O1	C2	H9	109.890	O1	C7	C6	111.327
O1	C7	H18	110.917	O1	C7	H19	105.985
C2	O1	C7	116.216	C2	C3	C4	114.803
C2	C3	H10	106.830	C2	C3	H11	110.119
C3	C2	H8	109.842	C3	C2	H9	109.339
C3	C4	C5	112.856	C3	C4	H12	110.045
C3	C4	H13	108.747	C4	C3	H10	110.319
C4	C3	H11	108.606	C4	C5	C6	115.236
C4	C5	H14	109.288	C4	C5	H15	108.088
C5	C4	H12	110.094	C5	C4	H13	108.254
C5	C6	C7	115.083	C5	C6	H16	109.784
C5	C6	H17	109.276	C6	C5	H14	108.626
C6	C5	H15	109.128	C6	C7	H18	111.400
C6	C7	H19	109.644	C7	C6	H16	107.050
C7	C6	H17	108.611	H8	C2	H9	107.554
H10	C3	H11	105.787	H12	C4	H13	106.625
H14	C5	H15	106.090	H16	C6	H17	106.696
H18	C7	H19	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.672
2	C	-0.035
3	C	-0.163
4	C	-0.026
5	C	-0.296
6	C	-0.081
7	C	-0.037
8	H	0.107
9	H	0.103
10	H	0.101
11	H	0.128
12	H	0.115
13	H	0.086
14	H	0.095
15	H	0.134
16	H	0.132
17	H	0.099
18	H	0.118
19	H	0.092

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

	x	y	z	Total
	0.409	0.890	0.913	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.440	-2.186	-0.562
y	-2.186	-46.131	-1.732
z	-0.562	-1.732	-45.698

Traceless
	x	y	z
x	1.474	-2.186	-0.562
y	-2.186	-1.062	-1.732
z	-0.562	-1.732	-0.413

Polar
3z²-r²	-0.825
x²-y²	1.691
xy	-2.186
xz	-0.562
yz	-1.732

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

	x	y	z
x	12.697	-0.365	-0.122
y	-0.365	12.027	-0.159
z	-0.122	-0.159	10.321

<r²> (average value of r²) Å²

<r²>	213.338
(<r²>)^1/2	14.606

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)