CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-310.708286
Energy at 298.15K
HF Energy	-310.708286
Nuclear repulsion energy	335.913878

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2973	84.87
2	A	3114	2968	44.76
3	A	3109	2963	9.53
4	A	3101	2955	64.29
5	A	3097	2952	28.51
6	A	3093	2948	30.98
7	A	3064	2920	15.18
8	A	3060	2916	17.43
9	A	3058	2915	39.17
10	A	3043	2900	22.47
11	A	3027	2885	41.71
12	A	3007	2866	75.58
13	A	1540	1468	5.15
14	A	1529	1457	3.50
15	A	1519	1448	5.32
16	A	1514	1443	6.01
17	A	1509	1438	4.87
18	A	1497	1427	2.65
19	A	1443	1375	5.69
20	A	1423	1356	13.64
21	A	1419	1353	0.71
22	A	1411	1345	4.70
23	A	1402	1336	0.57
24	A	1376	1311	0.22
25	A	1346	1283	3.88
26	A	1334	1271	17.64
27	A	1307	1246	5.27
28	A	1287	1227	23.92
29	A	1257	1198	2.42
30	A	1224	1166	12.88
31	A	1209	1152	96.74
32	A	1154	1100	10.43
33	A	1139	1085	3.15
34	A	1068	1018	4.85
35	A	1044	995	11.35
36	A	1043	994	8.76
37	A	1003	956	6.46
38	A	923	880	3.50
39	A	917	874	0.52
40	A	876	835	2.01
41	A	845	806	4.47
42	A	827	788	5.64
43	A	775	738	0.89
44	A	572	545	5.58
45	A	505	481	2.22
46	A	418	398	1.61
47	A	358	341	0.70
48	A	323	308	0.13
49	A	274	261	2.27
50	A	193	183	2.15
51	A	143	136	2.41

Unscaled Zero Point Vibrational Energy (zpe) 38916.1 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 37091.0 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 PBE1PBE/6-31G**

A	B	C
0.11166	0.10122	0.06097

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-1.193	-0.492
C2	-1.689	-0.217	-0.036
C3	-1.060	1.107	0.410
C4	0.185	1.512	-0.383
C5	1.463	0.840	0.128
C6	1.546	-0.668	-0.099
C7	0.321	-1.453	0.351
H8	-2.351	-0.042	-0.892
H9	-2.311	-0.621	0.780
H10	-1.835	1.881	0.327
H11	-0.797	1.064	1.476
H12	0.042	1.290	-1.450
H13	0.315	2.598	-0.305
H14	2.334	1.313	-0.344
H15	1.551	1.049	1.205
H16	1.679	-0.875	-1.169
H17	2.435	-1.064	0.411
H18	0.075	-1.247	1.405
H19	0.525	-2.528	0.272

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4084	2.4858	2.8743	3.0913	2.4183	1.4121	1.9862	2.0702	3.3507	2.9942	2.7860	3.9514	4.0016	3.6535	2.5722	3.3435	2.0823	2.0185
C2	1.4084		1.5315	2.5728	3.3281	3.2666	2.3911	1.0958	1.1036	2.1336	2.1726	2.6952	3.4663	4.3151	3.6929	3.6140	4.2334	2.4997	3.2152
C3	2.4858	1.5315		1.5307	2.5526	3.1938	2.9095	2.1632	2.1656	1.0980	1.0988	2.1689	2.1513	3.4831	2.7301	3.7315	4.1144	2.7964	3.9681
C4	2.8743	2.5728	1.5307		1.5314	2.5853	3.0577	3.0172	3.4838	2.1728	2.1495	1.0983	1.0973	2.1588	2.1452	2.9233	3.5113	3.2895	4.1071
C5	3.0913	3.3281	2.5526	1.5314		1.5273	2.5719	4.0449	4.0996	3.4636	2.6406	2.1704	2.1435	1.0979	1.1005	2.1611	2.1569	2.8130	3.4998
C6	2.4183	3.2666	3.1938	2.5853	1.5273		1.5233	4.0253	3.9566	4.2551	3.3118	2.8145	3.4964	2.1462	2.1561	1.0980	1.0990	2.1821	2.1547
C7	1.4121	2.3911	2.9095	3.0577	2.5719	1.5233		3.2668	2.7938	3.9703	2.9751	3.2937	4.1046	3.4915	2.9164	2.1192	2.1503	1.1019	1.0970
H8	1.9862	1.0958	2.1632	3.0172	4.0449	4.0253	3.2668		1.7699	2.3345	3.0400	2.7948	3.7983	4.9079	4.5617	4.1244	5.0639	3.5510	3.9753
H9	2.0702	1.1036	2.1656	3.4838	4.0996	3.9566	2.7938	1.7699		2.5870	2.3701	3.7636	4.2949	5.1564	4.2295	4.4487	4.7811	2.5448	3.4551
H10	3.3507	2.1336	1.0980	2.1728	3.4636	4.2551	3.9703	2.3345	2.5870		1.7500	2.6508	2.3536	4.2607	3.5950	4.7096	5.1874	3.8197	5.0010
H11	2.9942	2.1726	1.0988	2.1495	2.6406	3.3118	2.9751	3.0400	2.3701	1.7500		3.0513	2.6004	3.6298	2.3634	4.1091	4.0132	2.4709	4.0124
H12	2.7860	2.6952	2.1689	1.0983	2.1704	2.8145	3.2937	2.7948	3.7636	2.6508	3.0513		1.7596	2.5456	3.0629	2.7292	3.8386	3.8194	4.2168
H13	3.9514	3.4663	2.1513	1.0973	2.1435	3.4964	4.1046	3.7983	4.2949	2.3536	2.6004	1.7596		2.3934	2.4910	3.8301	4.2918	4.2153	5.1635
H14	4.0016	4.3151	3.4831	2.1588	1.0979	2.1462	3.4915	4.9079	5.1564	4.2607	3.6298	2.5456	2.3934		1.7551	2.4287	2.4966	3.8362	4.2910
H15	3.6535	3.6929	2.7301	2.1452	1.1005	2.1561	2.9164	4.5617	4.2295	3.5950	2.3634	3.0629	2.4910	1.7551		3.0584	2.4244	2.7369	3.8370
H16	2.5722	3.6140	3.7315	2.9233	2.1611	1.0980	2.1192	4.1244	4.4487	4.7096	4.1091	2.7292	3.8301	2.4287	3.0584		1.7621	3.0559	2.4790
H17	3.3435	4.2334	4.1144	3.5113	2.1569	1.0990	2.1503	5.0639	4.7811	5.1874	4.0132	3.8386	4.2918	2.4966	2.4244	1.7621		2.5670	2.4107
H18	2.0823	2.4997	2.7964	3.2895	2.8130	2.1821	1.1019	3.5510	2.5448	3.8197	2.4709	3.8194	4.2153	3.8362	2.7369	3.0559	2.5670		1.7685
H19	2.0185	3.2152	3.9681	4.1071	3.4998	2.1547	1.0970	3.9753	3.4551	5.0010	4.0124	4.2168	5.1635	4.2910	3.8370	2.4790	2.4107	1.7685

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.399	O1	C2	H8	104.268
O1	C2	H9	110.412	O1	C7	C6	110.884
O1	C7	H18	111.242	O1	C7	H19	106.440
C2	O1	C7	115.934	C2	C3	C4	114.315
C2	C3	H10	107.318	C2	C3	H11	110.293
C3	C2	H8	109.729	C3	C2	H9	109.466
C3	C4	C5	112.941	C3	C4	H12	110.085
C3	C4	H13	108.765	C4	C3	H10	110.406
C4	C3	H11	108.542	C4	C5	C6	115.391
C4	C5	H14	109.272	C4	C5	H15	108.072
C5	C4	H12	110.159	C5	C4	H13	108.125
C5	C6	C7	114.928	C5	C6	H16	109.727
C5	C6	H17	109.341	C6	C5	H14	108.567
C6	C5	H15	109.186	C6	C7	H18	111.433
C6	C7	H19	109.557	C7	C6	H16	106.761
C7	C6	H17	109.097	H8	C2	H9	107.167
H10	C3	H11	105.617	H12	C4	H13	106.533
H14	C5	H15	105.942	H16	C6	H17	106.650
H18	C7	H19	107.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.470
2	C	-0.071
3	C	-0.370
4	C	-0.318
5	C	-0.328
6	C	-0.326
7	C	-0.089
8	H	0.171
9	H	0.148
10	H	0.172
11	H	0.165
12	H	0.175
13	H	0.165
14	H	0.166
15	H	0.157
16	H	0.176
17	H	0.158
18	H	0.146
19	H	0.171

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

	x	y	z	Total
	0.310	0.836	0.955	1.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.051	-2.115	-0.532
y	-2.115	-45.009	-1.728
z	-0.532	-1.728	-44.636

Traceless
	x	y	z
x	1.772	-2.115	-0.532
y	-2.115	-1.166	-1.728
z	-0.532	-1.728	-0.606

Polar
3z²-r²	-1.211
x²-y²	1.958
xy	-2.115
xz	-0.532
yz	-1.728

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

	x	y	z
x	10.346	-0.377	-0.046
y	-0.377	9.741	-0.177
z	-0.046	-0.177	8.514

<r²> (average value of r²) Å²

<r²>	210.452
(<r²>)^1/2	14.507

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)