CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-310.673829
Energy at 298.15K
HF Energy	-310.673829
Nuclear repulsion energy	332.788436

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3012	2994	94.36
2	A	3009	2992	29.47
3	A	3005	2988	17.15
4	A	2995	2977	37.77
5	A	2990	2973	68.63
6	A	2989	2972	10.67
7	A	2961	2944	16.29
8	A	2957	2940	25.06
9	A	2954	2937	26.03
10	A	2940	2923	22.77
11	A	2912	2895	46.95
12	A	2882	2865	87.61
13	A	1429	1420	4.41
14	A	1418	1410	3.45
15	A	1411	1402	5.78
16	A	1405	1397	5.23
17	A	1401	1392	4.17
18	A	1388	1380	2.23
19	A	1355	1347	5.11
20	A	1342	1334	5.45
21	A	1339	1331	7.25
22	A	1331	1323	3.60
23	A	1324	1316	1.08
24	A	1300	1292	0.50
25	A	1273	1266	2.72
26	A	1261	1254	8.90
27	A	1237	1230	1.74
28	A	1215	1208	20.95
29	A	1191	1184	2.31
30	A	1157	1150	4.93
31	A	1127	1120	95.47
32	A	1099	1092	1.56
33	A	1087	1080	21.08
34	A	1027	1021	8.43
35	A	994	988	3.79
36	A	990	984	14.88
37	A	953	948	9.49
38	A	880	874	3.33
39	A	875	870	0.32
40	A	839	834	1.50
41	A	805	800	4.87
42	A	791	786	5.53
43	A	740	736	1.12
44	A	551	548	4.54
45	A	484	481	2.04
46	A	400	398	1.31
47	A	345	343	0.47
48	A	317	315	0.12
49	A	266	265	1.82
50	A	186	185	1.83
51	A	130	129	1.80

Unscaled Zero Point Vibrational Energy (zpe) 37130.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 36914.9 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.10939	0.09967	0.05984

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.790	-1.213	-0.495
C2	-1.700	-0.220	-0.028
C3	-1.071	1.119	0.402
C4	0.187	1.527	-0.385
C5	1.469	0.848	0.132
C6	1.557	-0.667	-0.102
C7	0.332	-1.468	0.352
H8	-2.379	-0.058	-0.891
H9	-2.326	-0.621	0.809
H10	-1.859	1.897	0.303
H11	-0.815	1.095	1.485
H12	0.048	1.313	-1.468
H13	0.319	2.626	-0.299
H14	2.354	1.331	-0.335
H15	1.553	1.056	1.224
H16	1.689	-0.873	-1.187
H17	2.461	-1.069	0.408
H18	0.087	-1.271	1.424
H19	0.545	-2.555	0.263

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4250	2.5146	2.9114	3.1222	2.4418	1.4294	2.0036	2.0996	3.3841	3.0407	2.8333	4.0014	4.0480	3.6873	2.5963	3.3773	2.1114	2.0393
C2	1.4250		1.5412	2.5966	3.3483	3.2880	2.4145	1.1102	1.1195	2.1492	2.1913	2.7346	3.5006	4.3518	3.7121	3.6403	4.2686	2.5313	3.2519
C3	2.5146	1.5412		1.5390	2.5688	3.2169	2.9434	2.1844	2.1838	1.1115	1.1126	2.1877	2.1668	3.5102	2.7504	3.7562	4.1543	2.8457	4.0162
C4	2.9114	2.5966	1.5390		1.5400	2.6017	3.0878	3.0590	3.5150	2.1899	2.1647	1.1125	1.1106	2.1766	2.1624	2.9423	3.5403	3.3333	4.1484
C5	3.1222	3.3483	2.5688	1.5400		1.5354	2.5896	4.0841	4.1254	3.4935	2.6659	2.1894	2.1611	1.1113	1.1147	2.1792	2.1754	2.8407	3.5286
C6	2.4418	3.2880	3.2169	2.6017	1.5354		1.5324	4.0602	3.9881	4.2898	3.3532	2.8388	3.5236	2.1636	2.1738	1.1122	1.1128	2.2029	2.1728
C7	1.4294	2.4145	2.9434	3.0878	2.5896	1.5324		3.2991	2.8264	4.0156	3.0272	3.3352	4.1458	3.5208	2.9361	2.1364	2.1667	1.1169	1.1112
H8	2.0036	1.1102	2.1844	3.0590	4.0841	4.0602	3.2991		1.7919	2.3500	3.0695	2.8470	3.8524	4.9645	4.6021	4.1593	5.1121	3.5937	4.0145
H9	2.0996	1.1195	2.1838	3.5150	4.1254	3.9881	2.8264	1.7919		2.6108	2.3839	3.8155	4.3323	5.1984	4.2462	4.4903	4.8240	2.5734	3.5041
H10	3.3841	2.1492	1.1115	2.1899	3.4935	4.2898	4.0156	2.3500	2.6108		1.7690	2.6672	2.3741	4.2986	3.6325	4.7410	5.2405	3.8832	5.0596
H11	3.0407	2.1913	1.1126	2.1647	2.6659	3.3532	3.0272	3.0695	2.3839	1.7690		3.0835	2.6100	3.6623	2.3826	4.1564	4.0704	2.5323	4.0818
H12	2.8333	2.7346	2.1877	1.1125	2.1894	2.8388	3.3352	2.8470	3.8155	2.6672	3.0835		1.7793	2.5690	3.0942	2.7470	3.8738	3.8778	4.2659
H13	4.0014	3.5006	2.1668	1.1106	2.1611	3.5236	4.1458	3.8524	4.3323	2.3741	2.6100	1.7793		2.4129	2.5115	3.8613	4.3287	4.2674	5.2165
H14	4.0480	4.3518	3.5102	2.1766	1.1113	2.1636	3.5208	4.9645	5.1984	4.2986	3.6623	2.5690	2.4129		1.7746	2.4543	2.5140	3.8736	4.3278
H15	3.6873	3.7121	2.7504	2.1624	1.1147	2.1738	2.9361	4.6021	4.2462	3.6325	2.3826	3.0942	2.5115	1.7746		3.0903	2.4501	2.7573	3.8700
H16	2.5963	3.6403	3.7562	2.9423	2.1792	1.1122	2.1364	4.1593	4.4903	4.7410	4.1564	2.7470	3.8613	2.4543	3.0903		1.7823	3.0888	2.4977
H17	3.3773	4.2686	4.1543	3.5403	2.1754	1.1128	2.1667	5.1121	4.8240	5.2405	4.0704	3.8738	4.3287	2.5140	2.4501	1.7823		2.5899	2.4290
H18	2.1114	2.5313	2.8457	3.3333	2.8407	2.2029	1.1169	3.5937	2.5734	3.8832	2.5323	3.8778	4.2674	3.8736	2.7573	3.0888	2.5899		1.7909
H19	2.0393	3.2519	4.0162	4.1484	3.5286	2.1728	1.1112	4.0145	3.5041	5.0596	4.0818	4.2659	5.2165	4.3278	3.8700	2.4977	2.4290	1.7909

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.877	O1	C2	H8	103.736
O1	C2	H9	110.634	O1	C7	C6	111.017
O1	C7	H18	111.441	O1	C7	H19	106.098
C2	O1	C7	115.537	C2	C3	C4	114.910
C2	C3	H10	107.110	C2	C3	H11	110.273
C3	C2	H8	109.883	C3	C2	H9	109.293
C3	C4	C5	113.084	C3	C4	H12	110.154
C3	C4	H13	108.650	C4	C3	H10	110.383
C4	C3	H11	108.372	C4	C5	C6	115.552
C4	C5	H14	109.295	C4	C5	H15	108.014
C5	C4	H12	110.215	C5	C4	H13	108.149
C5	C6	C7	115.160	C5	C6	H16	109.758
C5	C6	H17	109.434	C6	C5	H14	108.608
C6	C5	H15	109.196	C6	C7	H18	111.546
C6	C7	H19	109.521	C7	C6	H16	106.692
C7	C6	H17	108.961	H8	C2	H9	106.958
H10	C3	H11	105.376	H12	C4	H13	106.331
H14	C5	H15	105.731	H16	C6	H17	106.460
H18	C7	H19	106.975

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.281
2	C	0.126
3	C	-0.077
4	C	-0.013
5	C	-0.035
6	C	-0.029
7	C	0.112
8	H	0.026
9	H	0.009
10	H	0.015
11	H	0.019
12	H	0.022
13	H	0.013
14	H	0.012
15	H	0.016
16	H	0.028
17	H	0.009
18	H	0.008
19	H	0.021

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

	x	y	z	Total
	0.303	0.749	0.802	1.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.953	-1.929	-0.399
y	-1.929	-45.600	-1.513
z	-0.399	-1.513	-45.362

Traceless
	x	y	z
x	1.528	-1.929	-0.399
y	-1.929	-0.942	-1.513
z	-0.399	-1.513	-0.586

Polar
3z²-r²	-1.172
x²-y²	1.647
xy	-1.929
xz	-0.399
yz	-1.513

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

	x	y	z
x	11.624	-0.436	-0.105
y	-0.436	10.820	-0.225
z	-0.105	-0.225	9.352

<r²> (average value of r²) Å²

<r²>	214.361
(<r²>)^1/2	14.641

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)