CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-310.912928
Energy at 298.15K
HF Energy	-310.912928
Nuclear repulsion energy	330.625743

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2987	2992	90.55
2	A	2980	2984	69.24
3	A	2975	2980	16.60
4	A	2967	2972	82.19
5	A	2965	2969	32.29
6	A	2960	2964	32.19
7	A	2940	2944	15.30
8	A	2936	2941	30.87
9	A	2930	2935	28.17
10	A	2918	2923	20.00
11	A	2896	2900	46.94
12	A	2863	2868	91.17
13	A	1440	1442	3.19
14	A	1428	1430	1.37
15	A	1423	1425	3.38
16	A	1418	1421	3.18
17	A	1414	1416	2.55
18	A	1402	1404	1.51
19	A	1363	1365	8.07
20	A	1349	1351	15.50
21	A	1342	1345	2.87
22	A	1336	1338	1.43
23	A	1332	1334	2.33
24	A	1314	1316	0.11
25	A	1277	1279	2.27
26	A	1264	1266	5.80
27	A	1238	1240	1.28
28	A	1218	1220	15.51
29	A	1194	1195	1.37
30	A	1160	1162	2.70
31	A	1110	1112	41.72
32	A	1078	1080	23.85
33	A	1072	1073	56.93
34	A	1013	1015	4.33
35	A	994	996	10.26
36	A	966	968	12.48
37	A	950	952	18.29
38	A	875	876	0.21
39	A	867	869	2.90
40	A	821	822	1.96
41	A	801	803	3.72
42	A	782	784	6.06
43	A	728	729	1.75
44	A	551	551	4.80
45	A	488	489	1.93
46	A	398	399	1.28
47	A	344	345	0.45
48	A	317	318	0.11
49	A	268	268	2.04
50	A	185	186	1.91
51	A	125	125	1.71

Unscaled Zero Point Vibrational Energy (zpe) 36980.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 37039.2 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 BLYP/cc-pVDZ

A	B	C
0.10760	0.09845	0.05884

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.775	-1.240	-0.492
C2	-1.709	-0.252	-0.026
C3	-1.104	1.113	0.397
C4	0.162	1.545	-0.385
C5	1.462	0.879	0.138
C6	1.580	-0.643	-0.106
C7	0.368	-1.478	0.352
H8	-2.392	-0.112	-0.889
H9	-2.322	-0.661	0.816
H10	-1.905	1.875	0.278
H11	-0.861	1.105	1.482
H12	0.033	1.336	-1.470
H13	0.276	2.645	-0.289
H14	2.339	1.380	-0.327
H15	1.540	1.083	1.231
H16	1.715	-0.839	-1.192
H17	2.493	-1.026	0.402
H18	0.126	-1.296	1.426
H19	0.602	-2.559	0.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4371	2.5368	2.9396	3.1448	2.4600	1.4411	2.0108	2.1070	3.4014	3.0665	2.8711	4.0297	4.0722	3.7040	2.6177	3.3949	2.1205	2.0453
C2	1.4371		1.5521	2.6189	3.3707	3.3133	2.4416	1.1095	1.1188	2.1573	2.1990	2.7645	3.5221	4.3747	3.7305	3.6651	4.2943	2.5627	3.2767
C3	2.5368	1.5521		1.5496	2.5895	3.2467	2.9809	2.1942	2.1922	1.1117	1.1121	2.1973	2.1733	3.5283	2.7724	3.7801	4.1854	2.8943	4.0520
C4	2.9396	2.6189	1.5496		1.5507	2.6215	3.1184	3.0857	3.5322	2.1960	2.1742	1.1121	1.1107	2.1837	2.1729	2.9577	3.5584	3.3691	4.1754
C5	3.1448	3.3707	2.5895	1.5507		1.5460	2.6080	4.1095	4.1410	3.5138	2.6934	2.1985	2.1692	1.1114	1.1144	2.1880	2.1830	2.8595	3.5462
C6	2.4600	3.3133	3.2467	2.6215	1.5460		1.5420	4.0830	4.0094	4.3165	3.3966	2.8580	3.5417	2.1711	2.1830	1.1120	1.1131	2.2112	2.1806
C7	1.4411	2.4416	2.9809	3.1184	2.6080	1.5420		3.3204	2.8493	4.0517	3.0760	3.3696	4.1742	3.5374	2.9503	2.1469	2.1731	1.1161	1.1106
H8	2.0108	1.1095	2.1942	3.0857	4.1095	4.0830	3.3204		1.7930	2.3550	3.0739	2.8836	3.8836	4.9920	4.6238	4.1822	5.1347	3.6200	4.0300
H9	2.1070	1.1188	2.1922	3.5322	4.1410	4.0094	2.8493	1.7930		2.6253	2.3865	3.8418	4.3476	5.2145	4.2573	4.5127	4.8464	2.6016	3.5318
H10	3.4014	2.1573	1.1117	2.1960	3.5138	4.3165	4.0517	2.3550	2.6253		1.7701	2.6648	2.3820	4.3154	3.6611	4.7578	5.2703	3.9368	5.0935
H11	3.0665	2.1990	1.1121	2.1742	2.6934	3.3966	3.0760	3.0739	2.3865	1.7701		3.0932	2.6083	3.6862	2.4143	4.1920	4.1183	2.5965	4.1341
H12	2.8711	2.7645	2.1973	1.1121	2.1985	2.8580	3.3696	2.8836	3.8418	2.6648	3.0932		1.7796	2.5737	3.1026	2.7642	3.8905	3.9146	4.2948
H13	4.0297	3.5221	2.1733	1.1107	2.1692	3.5417	4.1742	3.8836	4.3476	2.3820	2.6083	1.7796		2.4202	2.5193	3.8769	4.3442	4.3009	5.2421
H14	4.0722	4.3747	3.5283	2.1837	1.1114	2.1711	3.5374	4.9920	5.2145	4.3154	3.6862	2.5737	2.4202		1.7753	2.4619	2.5186	3.8894	4.3429
H15	3.7040	3.7305	2.7724	2.1729	1.1144	2.1830	2.9503	4.6238	4.2573	3.6611	2.4143	3.1026	2.5193	1.7753		3.0976	2.4583	2.7740	3.8872
H16	2.6177	3.6651	3.7801	2.9577	2.1880	1.1120	2.1469	4.1822	4.5127	4.7578	4.1920	2.7642	3.8769	2.4619	3.0976		1.7835	3.0970	2.5041
H17	3.3949	4.2943	4.1854	3.5584	2.1830	1.1131	2.1731	5.1347	4.8464	5.2703	4.1183	3.8905	4.3442	2.5186	2.4583	1.7835		2.5931	2.4394
H18	2.1205	2.5627	2.8943	3.3691	2.8595	2.2112	1.1161	3.6200	2.6016	3.9368	2.5965	3.9146	4.3009	3.8894	2.7740	3.0970	2.5931		1.7922
H19	2.0453	3.2767	4.0520	4.1754	3.5462	2.1806	1.1106	4.0300	3.5318	5.0935	4.1341	4.2948	5.2421	4.3429	3.8872	2.5041	2.4394	1.7922

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.074	O1	C2	H8	103.546
O1	C2	H9	110.432	O1	C7	C6	111.062
O1	C7	H18	111.410	O1	C7	H19	105.830
C2	O1	C7	116.060	C2	C3	C4	115.201
C2	C3	H10	106.997	C2	C3	H11	110.161
C3	C2	H8	109.936	C3	C2	H9	109.248
C3	C4	C5	113.285	C3	C4	H12	110.206
C3	C4	H13	108.431	C4	C3	H10	110.124
C4	C3	H11	108.424	C4	C5	C6	115.676
C4	C5	H14	109.115	C4	C5	H15	108.122
C5	C4	H12	110.217	C5	C4	H13	108.045
C5	C6	C7	115.250	C5	C6	H16	109.729
C5	C6	H17	109.278	C6	C5	H14	108.464
C6	C5	H15	109.206	C6	C7	H18	111.581
C6	C7	H19	109.510	C7	C6	H16	106.869
C7	C6	H17	108.790	H8	C2	H9	107.150
H10	C3	H11	105.502	H12	C4	H13	106.381
H14	C5	H15	105.812	H16	C6	H17	106.559
H18	C7	H19	107.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.286
2	C	0.176
3	C	-0.010
4	C	0.049
5	C	0.027
6	C	0.033
7	C	0.166
8	H	-0.001
9	H	-0.017
10	H	-0.016
11	H	-0.010
12	H	-0.008
13	H	-0.019
14	H	-0.020
15	H	-0.013
16	H	-0.003
17	H	-0.022
18	H	-0.018
19	H	-0.008

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

	x	y	z	Total
	0.291	0.754	0.808	1.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.294	-1.896	-0.384
y	-1.896	-46.108	-1.532
z	-0.384	-1.532	-45.708

Traceless
	x	y	z
x	1.613	-1.896	-0.384
y	-1.896	-1.107	-1.532
z	-0.384	-1.532	-0.506

Polar
3z²-r²	-1.013
x²-y²	1.814
xy	-1.896
xz	-0.384
yz	-1.532

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

	x	y	z
x	11.721	-0.453	-0.088
y	-0.453	10.876	-0.226
z	-0.088	-0.226	9.389

<r²> (average value of r²) Å²

<r²>	217.357
(<r²>)^1/2	14.743

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: BLYP/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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)