CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-310.764282
Energy at 298.15K
HF Energy	-310.764282
Nuclear repulsion energy	333.814906

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2999	2999	74.88
2	A	2993	2993	51.83
3	A	2989	2989	16.79
4	A	2980	2980	66.64
5	A	2978	2978	25.47
6	A	2974	2974	25.27
7	A	2949	2949	21.19
8	A	2947	2947	24.54
9	A	2943	2943	22.86
10	A	2930	2930	21.60
11	A	2910	2910	43.10
12	A	2884	2884	85.45
13	A	1455	1455	6.42
14	A	1447	1447	5.13
15	A	1436	1436	7.02
16	A	1433	1433	6.34
17	A	1428	1428	4.33
18	A	1416	1416	3.81
19	A	1360	1360	3.22
20	A	1346	1346	4.76
21	A	1337	1337	2.24
22	A	1332	1332	1.64
23	A	1326	1326	0.32
24	A	1311	1311	0.23
25	A	1281	1281	3.17
26	A	1266	1266	6.76
27	A	1240	1240	3.68
28	A	1222	1222	12.90
29	A	1195	1195	1.44
30	A	1157	1157	4.47
31	A	1119	1119	70.42
32	A	1091	1091	32.65
33	A	1084	1084	18.28
34	A	1019	1019	6.67
35	A	996	996	6.03
36	A	979	979	16.04
37	A	953	953	12.77
38	A	877	877	1.03
39	A	874	874	2.43
40	A	831	831	1.92
41	A	801	801	4.88
42	A	789	789	6.96
43	A	736	736	1.16
44	A	549	549	5.22
45	A	483	483	1.93
46	A	399	399	1.28
47	A	341	341	0.48
48	A	310	310	0.14
49	A	265	265	1.79
50	A	182	182	1.90
51	A	130	130	2.22

Unscaled Zero Point Vibrational Energy (zpe) 37133.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37133.8 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/6-311+G(3df,2p)

A	B	C
0.11021	0.09992	0.06009

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.823	-1.199	-0.487
C2	-1.706	-0.174	-0.038
C3	-1.036	1.135	0.409
C4	0.223	1.520	-0.383
C5	1.490	0.814	0.127
C6	1.537	-0.700	-0.106
C7	0.298	-1.469	0.354
H8	-2.358	0.015	-0.904
H9	-2.348	-0.558	0.780
H10	-1.797	1.928	0.329
H11	-0.775	1.081	1.479
H12	0.076	1.309	-1.455
H13	0.376	2.607	-0.297
H14	2.376	1.271	-0.343
H15	1.582	1.018	1.209
H16	1.665	-0.909	-1.181
H17	2.422	-1.121	0.402
H18	0.058	-1.256	1.413
H19	0.484	-2.551	0.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4247	2.5084	2.9146	3.1271	2.4427	1.4274	2.0005	2.0833	3.3746	3.0109	2.8343	3.9945	4.0438	3.6842	2.5990	3.3659	2.0953	2.0294
C2	1.4247		1.5373	2.5905	3.3496	3.2868	2.4178	1.1003	1.1085	2.1358	2.1789	2.7171	3.4841	4.3409	3.7136	3.6344	4.2583	2.5278	3.2473
C3	2.5084	1.5373		1.5365	2.5618	3.2023	2.9257	2.1744	2.1733	1.1021	1.1025	2.1775	2.1588	3.4963	2.7402	3.7418	4.1286	2.8142	3.9893
C4	2.9146	2.5905	1.5365		1.5372	2.5947	3.0789	3.0331	3.5040	2.1805	2.1572	1.1026	1.1012	2.1674	2.1525	2.9355	3.5247	3.3101	4.1320
C5	3.1271	3.3496	2.5618	1.5372		1.5328	2.5853	4.0633	4.1276	3.4765	2.6508	2.1789	2.1528	1.1018	1.1046	2.1707	2.1651	2.8264	3.5156
C6	2.4427	3.2868	3.2023	2.5947	1.5328		1.5294	4.0403	3.9876	4.2679	3.3214	2.8271	3.5101	2.1549	2.1635	1.1023	1.1034	2.1921	2.1637
C7	1.4274	2.4178	2.9257	3.0789	2.5853	1.5294		3.2922	2.8303	3.9906	2.9864	3.3223	4.1280	3.5083	2.9260	2.1300	2.1532	1.1064	1.1014
H8	2.0005	1.1003	2.1744	3.0331	4.0633	4.0403	3.2922		1.7792	2.3442	3.0538	2.8111	3.8164	4.9298	4.5824	4.1369	5.0840	3.5810	4.0065
H9	2.0833	1.1085	2.1733	3.5040	4.1276	3.9876	2.8303	1.7792		2.5854	2.3771	3.7887	4.3123	5.1881	4.2558	4.4798	4.8179	2.5838	3.4998
H10	3.3746	2.1358	1.1021	2.1805	3.4765	4.2679	3.9906	2.3442	2.5854		1.7562	2.6597	2.3616	4.2774	3.6088	4.7238	5.2058	3.8408	5.0267
H11	3.0109	2.1789	1.1025	2.1572	2.6508	3.3214	2.9864	3.0538	2.3771	1.7562		3.0631	2.6088	3.6440	2.3732	4.1217	4.0285	2.4820	4.0288
H12	2.8343	2.7171	2.1775	1.1026	2.1789	2.8271	3.3223	2.8111	3.7887	2.6597	3.0631		1.7650	2.5550	3.0742	2.7426	3.8543	3.8476	4.2496
H13	3.9945	3.4841	2.1588	1.1012	2.1528	3.5101	4.1280	3.8164	4.3123	2.3616	2.6088	1.7650		2.4052	2.4998	3.8479	4.3092	4.2364	5.1908
H14	4.0438	4.3409	3.4963	2.1674	1.1018	2.1549	3.5083	4.9298	5.1881	4.2774	3.6440	2.5550	2.4052		1.7610	2.4418	2.5052	3.8521	4.3091
H15	3.6842	3.7136	2.7402	2.1525	1.1046	2.1635	2.9260	4.5824	4.2558	3.6088	2.3732	3.0742	2.4998	1.7610		3.0709	2.4348	2.7447	3.8491
H16	2.5990	3.6344	3.7418	2.9355	2.1707	1.1023	2.1300	4.1369	4.4798	4.7238	4.1217	2.7426	3.8479	2.4418	3.0709		1.7671	3.0707	2.4913
H17	3.3659	4.2583	4.1286	3.5247	2.1651	1.1034	2.1532	5.0840	4.8179	5.2058	4.0285	3.8543	4.3092	2.5052	2.4348	1.7671		2.5749	2.4124
H18	2.0953	2.5278	2.8142	3.3101	2.8264	2.1921	1.1064	3.5810	2.5838	3.8408	2.4820	3.8476	4.2364	3.8521	2.7447	3.0707	2.5749		1.7765
H19	2.0294	3.2473	3.9893	4.1320	3.5156	2.1637	1.1014	4.0065	3.4998	5.0267	4.0288	4.2496	5.1908	4.3091	3.8491	2.4913	2.4124	1.7765

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.697	O1	C2	H8	104.062
O1	C2	H9	110.023	O1	C7	C6	111.360
O1	C7	H18	110.937	O1	C7	H19	106.028
C2	O1	C7	115.935	C2	C3	C4	114.873
C2	C3	H10	106.880	C2	C3	H11	110.171
C3	C2	H8	109.950	C3	C2	H9	109.386
C3	C4	C5	112.912	C3	C4	H12	110.114
C3	C4	H13	108.744	C4	C3	H10	110.374
C4	C3	H11	108.538	C4	C5	C6	115.382
C4	C5	H14	109.318	C4	C5	H15	108.015
C5	C4	H12	110.170	C5	C4	H13	108.226
C5	C6	C7	115.183	C5	C6	H16	109.852
C5	C6	H17	109.355	C6	C5	H14	108.649
C6	C5	H15	109.161	C6	C7	H18	111.530
C6	C7	H19	109.584	C7	C6	H16	106.941
C7	C6	H17	108.655	H8	C2	H9	107.323
H10	C3	H11	105.609	H12	C4	H13	106.437
H14	C5	H15	105.901	H16	C6	H17	106.485
H18	C7	H19	107.156

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.662
2	C	-0.026
3	C	-0.178
4	C	-0.012
5	C	-0.297
6	C	-0.085
7	C	-0.039
8	H	0.108
9	H	0.101
10	H	0.098
11	H	0.128
12	H	0.115
13	H	0.083
14	H	0.093
15	H	0.134
16	H	0.132
17	H	0.097
18	H	0.117
19	H	0.094

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

	x	y	z	Total
	0.407	0.884	0.902	1.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.553	-2.160	-0.552
y	-2.160	-46.261	-1.716
z	-0.552	-1.716	-45.958

Traceless
	x	y	z
x	1.556	-2.160	-0.552
y	-2.160	-1.005	-1.716
z	-0.552	-1.716	-0.551

Polar
3z²-r²	-1.102
x²-y²	1.707
xy	-2.160
xz	-0.552
yz	-1.716

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

	x	y	z
x	12.868	-0.371	-0.132
y	-0.371	12.173	-0.164
z	-0.132	-0.164	10.453

<r²> (average value of r²) Å²

<r²>	213.696
(<r²>)^1/2	14.618

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)