CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-310.933305
Energy at 298.15K
HF Energy	-310.933305
Nuclear repulsion energy	336.602244

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2985	65.78
2	A	3113	2978	65.30
3	A	3109	2974	8.33
4	A	3103	2968	67.25
5	A	3098	2963	21.81
6	A	3094	2959	41.96
7	A	3061	2928	22.12
8	A	3058	2925	15.79
9	A	3056	2924	49.78
10	A	3040	2908	28.62
11	A	3024	2892	45.37
12	A	3010	2879	81.04
13	A	1518	1452	7.28
14	A	1507	1442	3.08
15	A	1494	1430	7.84
16	A	1487	1422	8.82
17	A	1482	1418	5.61
18	A	1471	1407	3.40
19	A	1420	1358	6.15
20	A	1405	1344	9.70
21	A	1401	1340	0.82
22	A	1393	1332	3.35
23	A	1382	1322	0.41
24	A	1357	1298	0.37
25	A	1329	1272	6.70
26	A	1317	1260	15.65
27	A	1290	1234	6.59
28	A	1272	1217	22.24
29	A	1242	1188	2.22
30	A	1209	1156	12.22
31	A	1192	1141	100.31
32	A	1141	1091	10.17
33	A	1129	1080	3.70
34	A	1059	1013	6.26
35	A	1034	989	10.97
36	A	1032	988	11.35
37	A	991	948	7.31
38	A	915	875	3.62
39	A	908	868	0.67
40	A	871	833	1.95
41	A	834	798	5.10
42	A	819	784	6.53
43	A	767	733	0.89
44	A	562	538	6.08
45	A	496	474	1.88
46	A	413	396	1.84
47	A	356	341	0.61
48	A	313	299	0.14
49	A	269	257	2.43
50	A	194	186	1.85
51	A	152	146	3.27

Unscaled Zero Point Vibrational Energy (zpe) 38653.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 36975.6 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 B1B95/6-31+G**

A	B	C
0.11270	0.10116	0.06133

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.182	-0.492
C2	-1.696	-0.196	-0.044
C3	-1.043	1.104	0.420
C4	0.196	1.501	-0.384
C5	1.472	0.827	0.122
C6	1.540	-0.680	-0.101
C7	0.308	-1.446	0.357
H8	-2.339	-0.004	-0.906
H9	-2.331	-0.601	0.758
H10	-1.805	1.889	0.365
H11	-0.766	1.034	1.478
H12	0.043	1.272	-1.444
H13	0.331	2.585	-0.314
H14	2.341	1.291	-0.355
H15	1.565	1.038	1.195
H16	1.668	-0.893	-1.167
H17	2.421	-1.084	0.410
H18	0.059	-1.217	1.403
H19	0.496	-2.521	0.295

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4111	2.4743	2.8609	3.0874	2.4165	1.4143	1.9881	2.0668	3.3449	2.9651	2.7606	3.9341	3.9932	3.6502	2.5662	3.3383	2.0776	2.0179
C2	1.4111		1.5275	2.5644	3.3330	3.2726	2.3959	1.0925	1.1001	2.1271	2.1669	2.6719	3.4519	4.3137	3.7003	3.6144	4.2365	2.4934	3.2135
C3	2.4743	1.5275		1.5294	2.5476	3.1824	2.8867	2.1609	2.1636	1.0948	1.0959	2.1642	2.1492	3.4768	2.7216	3.7229	4.0977	2.7514	3.9407
C4	2.8609	2.5644	1.5294		1.5293	2.5780	3.0408	2.9944	3.4798	2.1711	2.1472	1.0956	1.0940	2.1558	2.1406	2.9181	3.5026	3.2561	4.0906
C5	3.0874	3.3330	2.5476	1.5293		1.5248	2.5637	4.0336	4.1116	3.4530	2.6248	2.1659	2.1403	1.0946	1.0976	2.1583	2.1532	2.7956	3.4916
C6	2.4165	3.2726	3.1824	2.5780	1.5248		1.5206	4.0190	3.9660	4.2431	3.2783	2.8028	3.4880	2.1430	2.1516	1.0950	1.0958	2.1776	2.1532
C7	1.4143	2.3959	2.8867	3.0408	2.5637	1.5206		3.2683	2.8003	3.9476	2.9255	3.2709	4.0859	3.4826	2.9065	2.1156	2.1442	1.0992	1.0935
H8	1.9881	1.0925	2.1609	2.9944	4.0336	4.0190	3.2683		1.7678	2.3421	3.0396	2.7554	3.7665	4.8875	4.5545	4.1126	5.0556	3.5432	3.9768
H9	2.0668	1.1001	2.1636	3.4798	4.1116	3.9660	2.8003	1.7678		2.5746	2.3752	3.7406	4.2878	5.1622	4.2493	4.4478	4.7896	2.5513	3.4488
H10	3.3449	2.1271	1.0948	2.1711	3.4530	4.2431	3.9476	2.3421	2.5746		1.7464	2.6587	2.3472	4.2503	3.5736	4.7060	5.1672	3.7680	4.9744
H11	2.9651	2.1669	1.0959	2.1472	2.6248	3.2783	2.9255	3.0396	2.3752	1.7464		3.0416	2.6116	3.6164	2.3481	4.0785	3.9729	2.3986	3.9534
H12	2.7606	2.6719	2.1642	1.0956	2.1659	2.8028	3.2709	2.7554	3.7406	2.6587	3.0416		1.7563	2.5434	3.0554	2.7211	3.8268	3.7816	4.1973
H13	3.9341	3.4519	2.1492	1.0940	2.1403	3.4880	4.0859	3.7665	4.2878	2.3472	2.6116	1.7563		2.3905	2.4884	3.8225	4.2840	4.1805	5.1448
H14	3.9932	4.3137	3.4768	2.1558	1.0946	2.1430	3.4826	4.8875	5.1622	4.2503	3.6164	2.5434	2.3905		1.7512	2.4261	2.4966	3.8195	4.2850
H15	3.6502	3.7003	2.7216	2.1406	1.0976	2.1516	2.9065	4.5545	4.2493	3.5736	2.3481	3.0554	2.4884	1.7512		3.0524	2.4187	2.7195	3.8232
H16	2.5662	3.6144	3.7229	2.9181	2.1583	1.0950	2.1156	4.1126	4.4478	4.7060	4.0785	2.7211	3.8225	2.4261	3.0524		1.7582	3.0492	2.4823
H17	3.3383	4.2365	4.0977	3.5026	2.1532	1.0958	2.1442	5.0556	4.7896	5.1672	3.9729	3.8268	4.2840	2.4966	2.4187	1.7582		2.5657	2.4052
H18	2.0776	2.4934	2.7514	3.2561	2.7956	2.1776	1.0992	3.5432	2.5513	3.7680	2.3986	3.7816	4.1805	3.8195	2.7195	3.0492	2.5657		1.7657
H19	2.0179	3.2135	3.9407	4.0906	3.4916	2.1532	1.0935	3.9768	3.4488	4.9744	3.9534	4.1973	5.1448	4.2850	3.8232	2.4823	2.4052	1.7657

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.649	O1	C2	H8	104.419
O1	C2	H9	110.167	O1	C7	C6	110.795
O1	C7	H18	110.871	O1	C7	H19	106.446
C2	O1	C7	115.987	C2	C3	C4	114.048
C2	C3	H10	107.269	C2	C3	H11	110.289
C3	C2	H8	110.018	C3	C2	H9	109.787
C3	C4	C5	112.801	C3	C4	H12	109.965
C3	C4	H13	108.889	C4	C3	H10	110.566
C4	C3	H11	108.624	C4	C5	C6	115.157
C4	C5	H14	109.374	C4	C5	H15	108.029
C5	C4	H12	110.107	C5	C4	H13	108.202
C5	C6	C7	114.672	C5	C6	H16	109.857
C5	C6	H17	109.411	C6	C5	H14	108.681
C6	C5	H15	109.178	C6	C7	H18	111.438
C6	C7	H19	109.832	C7	C6	H16	106.838
C7	C6	H17	108.995	H8	C2	H9	107.462
H10	C3	H11	105.722	H12	C4	H13	106.665
H14	C5	H15	106.037	H16	C6	H17	106.753
H18	C7	H19	107.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.347
2	C	-0.202
3	C	-0.250
4	C	-0.247
5	C	-0.335
6	C	-0.277
7	C	-0.150
8	H	0.150
9	H	0.136
10	H	0.156
11	H	0.152
12	H	0.166
13	H	0.149
14	H	0.151
15	H	0.151
16	H	0.170
17	H	0.148
18	H	0.132
19	H	0.149

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

	x	y	z	Total
	0.366	0.943	1.058	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.711	-2.302	-0.638
y	-2.302	-45.813	-1.971
z	-0.638	-1.971	-45.533

Traceless
	x	y	z
x	1.962	-2.302	-0.638
y	-2.302	-1.191	-1.971
z	-0.638	-1.971	-0.771

Polar
3z²-r²	-1.541
x²-y²	2.102
xy	-2.302
xz	-0.638
yz	-1.971

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

	x	y	z
x	11.466	-0.335	-0.102
y	-0.335	10.851	-0.162
z	-0.102	-0.162	9.506

<r²> (average value of r²) Å²

<r²>	209.984
(<r²>)^1/2	14.491

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)