CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVQZ

	hartrees
Energy at 0K	-310.537872
Energy at 298.15K
HF Energy	-309.173111
Nuclear repulsion energy	337.114383

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 MP2/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVQZ

A	B	C
0.11298	0.10149	0.06163

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

Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.797	-1.178	-0.502
C2	-1.695	-0.185	-0.039
C3	-1.031	1.108	0.424
C4	0.202	1.496	-0.390
C5	1.473	0.819	0.122
C6	1.533	-0.687	-0.098
C7	0.299	-1.443	0.360
H8	-2.340	0.016	-0.892
H9	-2.318	-0.590	0.766
H10	-1.788	1.892	0.370
H11	-0.746	1.035	1.475
H12	0.045	1.256	-1.444
H13	0.342	2.575	-0.327
H14	2.343	1.276	-0.352
H15	1.559	1.030	1.191
H16	1.658	-0.901	-1.160
H17	2.408	-1.093	0.416
H18	0.044	-1.207	1.398
H19	0.482	-2.516	0.303

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4160	2.4771	2.8562	3.0865	2.4152	1.4191	1.9891	2.0658	3.3413	2.9674	2.7419	3.9258	3.9874	3.6456	2.5566	3.3342	2.0777	2.0185
C2	1.4160		1.5255	2.5587	3.3265	3.2670	2.3906	1.0885	1.0956	2.1190	2.1631	2.6605	3.4426	4.3050	3.6844	3.6070	4.2258	2.4756	3.2072
C3	2.4771	1.5255		1.5276	2.5381	3.1730	2.8778	2.1536	2.1580	1.0912	1.0913	2.1607	2.1452	3.4658	2.7021	3.7119	4.0826	2.7314	3.9289
C4	2.8562	2.5587	1.5276		1.5278	2.5733	3.0351	2.9838	3.4698	2.1670	2.1428	1.0918	1.0903	2.1523	2.1351	2.9087	3.4953	3.2444	4.0809
C5	3.0865	3.3265	2.5381	1.5278		1.5232	2.5601	4.0257	4.0952	3.4416	2.6081	2.1629	2.1364	1.0910	1.0934	2.1537	2.1490	2.7882	3.4839
C6	2.4152	3.2670	3.1730	2.5733	1.5232		1.5183	4.0154	3.9482	4.2308	3.2610	2.7928	3.4806	2.1384	2.1472	1.0912	1.0924	2.1738	2.1473
C7	1.4191	2.3906	2.8778	3.0351	2.5601	1.5183		3.2646	2.7825	3.9343	2.9116	3.2563	4.0773	3.4756	2.8979	2.1100	2.1383	1.0949	1.0896
H8	1.9891	1.0885	2.1536	2.9838	4.0257	4.0154	3.2646		1.7655	2.3275	3.0299	2.7441	3.7498	4.8790	4.5352	4.1103	5.0473	3.5240	3.9748
H9	2.0658	1.0956	2.1580	3.4698	4.0952	3.9482	2.7825	1.7655		2.5683	2.3691	3.7251	4.2767	5.1436	4.2235	4.4293	4.7653	2.5216	3.4301
H10	3.3413	2.1190	1.0912	2.1670	3.4416	4.2308	3.9343	2.3275	2.5683		1.7437	2.6563	2.3431	4.2385	3.5523	4.6926	5.1493	3.7432	4.9585
H11	2.9674	2.1631	1.0913	2.1428	2.6081	3.2610	2.9116	3.0299	2.3691	1.7437		3.0323	2.6088	3.5972	2.3228	4.0590	3.9493	2.3777	3.9359
H12	2.7419	2.6605	2.1607	1.0918	2.1629	2.7928	3.2563	2.7441	3.7251	2.6563	3.0323		1.7538	2.5436	3.0470	2.7083	3.8152	3.7601	4.1794
H13	3.9258	3.4426	2.1452	1.0903	2.1364	3.4806	4.0773	3.7498	4.2767	2.3431	2.6088	1.7538		2.3860	2.4847	3.8098	4.2752	4.1675	5.1321
H14	3.9874	4.3050	3.4658	2.1523	1.0910	2.1384	3.4756	4.8790	5.1436	4.2385	3.5972	2.5436	2.3860		1.7482	2.4213	2.4913	3.8093	4.2743
H15	3.6456	3.6844	2.7021	2.1351	1.0934	2.1472	2.8979	4.5352	4.2235	3.5523	2.3228	3.0470	2.4847	1.7482		3.0447	2.4146	2.7096	3.8112
H16	2.5566	3.6070	3.7119	2.9087	2.1537	1.0912	2.1100	4.1103	4.4293	4.6926	4.0590	2.7083	3.8098	2.4213	3.0447		1.7557	3.0403	2.4759
H17	3.3342	4.2258	4.0826	3.4953	2.1490	1.0924	2.1383	5.0473	4.7653	5.1493	3.9493	3.8152	4.2752	2.4913	2.4146	1.7557		2.5622	2.3968
H18	2.0777	2.4756	2.7314	3.2444	2.7882	2.1738	1.0949	3.5240	2.5216	3.7432	2.3777	3.7601	4.1675	3.8093	2.7096	3.0403	2.5622		1.7624
H19	2.0185	3.2072	3.9289	4.0809	3.4839	2.1473	1.0896	3.9748	3.4301	4.9585	3.9359	4.1794	5.1321	4.2743	3.8112	2.4759	2.3968	1.7624

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.678	O1	C2	H8	104.397
O1	C2	H9	110.023	O1	C7	C6	110.567
O1	C7	H18	110.817	O1	C7	H19	106.400
C2	O1	C7	114.966	C2	C3	C4	113.876
C2	C3	H10	106.982	C2	C3	H11	110.404
C3	C2	H8	109.820	C3	C2	H9	109.750
C3	C4	C5	112.341	C3	C4	H12	110.037
C3	C4	H13	108.910	C4	C3	H10	110.572
C4	C3	H11	108.664	C4	C5	C6	115.008
C4	C5	H14	109.412	C4	C5	H15	107.932
C5	C4	H12	110.199	C5	C4	H13	108.210
C5	C6	C7	114.640	C5	C6	H16	109.831
C5	C6	H17	109.385	C6	C5	H14	108.640
C6	C5	H15	109.184	C6	C7	H18	111.553
C6	C7	H19	109.754	C7	C6	H16	106.773
C7	C6	H17	108.883	H8	C2	H9	107.864
H10	C3	H11	106.058	H12	C4	H13	106.972
H14	C5	H15	106.318	H16	C6	H17	107.039
H18	C7	H19	107.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)