CCCBDB calculation results Page

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

Energy calculated at QCISD/Def2TZVPP

	hartrees
Energy at 0K	-310.494020
Energy at 298.15K
HF Energy	-309.161809
Nuclear repulsion energy	336.182394

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 QCISD/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at QCISD/Def2TZVPP

A	B	C
0.11212	0.10102	0.06112

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

Geometric Data calculated at QCISD/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.797	-1.183	-0.499
C2	-1.696	-0.194	-0.037
C3	-1.042	1.113	0.418
C4	0.201	1.505	-0.388
C5	1.475	0.824	0.125
C6	1.540	-0.687	-0.098
C7	0.302	-1.451	0.355
H8	-2.351	-0.001	-0.886
H9	-2.314	-0.597	0.775
H10	-1.803	1.894	0.345
H11	-0.769	1.054	1.474
H12	0.050	1.276	-1.446
H13	0.341	2.586	-0.313
H14	2.346	1.283	-0.350
H15	1.564	1.034	1.196
H16	1.672	-0.898	-1.162
H17	2.414	-1.091	0.420
H18	0.051	-1.223	1.397
H19	0.491	-2.523	0.292

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4142	2.4846	2.8698	3.0951	2.4216	1.4173	1.9907	2.0659	3.3457	2.9827	2.7679	3.9411	3.9972	3.6545	2.5716	3.3408	2.0774	2.0198
C2	1.4142		1.5314	2.5718	3.3352	3.2736	2.3929	1.0899	1.0967	2.1260	2.1683	2.6832	3.4579	4.3149	3.6952	3.6199	4.2316	2.4833	3.2118
C3	2.4846	1.5314		1.5325	2.5507	3.1891	2.8959	2.1582	2.1613	1.0925	1.0931	2.1664	2.1483	3.4776	2.7205	3.7289	4.0990	2.7590	3.9486
C4	2.8698	2.5718	1.5325		1.5327	2.5844	3.0499	3.0059	3.4784	2.1693	2.1478	1.0933	1.0919	2.1558	2.1416	2.9217	3.5053	3.2639	4.0959
C5	3.0951	3.3352	2.5507	1.5327		1.5287	2.5703	4.0431	4.0988	3.4553	2.6287	2.1682	2.1403	1.0925	1.0951	2.1589	2.1530	2.8001	3.4934
C6	2.4216	3.2736	3.1891	2.5844	1.5287		1.5235	4.0284	3.9519	4.2460	3.2909	2.8081	3.4916	2.1434	2.1528	1.0928	1.0938	2.1773	2.1506
C7	1.4173	2.3929	2.8959	3.0499	2.5703	1.5235		3.2685	2.7834	3.9522	2.9448	3.2779	4.0919	3.4856	2.9104	2.1177	2.1434	1.0959	1.0908
H8	1.9907	1.0899	2.1582	3.0059	4.0431	4.0284	3.2685		1.7657	2.3262	3.0316	2.7773	3.7777	4.8987	4.5534	4.1306	5.0596	3.5323	3.9782
H9	2.0659	1.0967	2.1613	3.4784	4.0988	3.9519	2.7834	1.7657		2.5793	2.3665	3.7460	4.2853	5.1489	4.2271	4.4414	4.7667	2.5237	3.4365
H10	3.3457	2.1260	1.0925	2.1693	3.4553	4.2460	3.9522	2.3262	2.5793		1.7465	2.6506	2.3470	4.2504	3.5773	4.7052	5.1668	3.7760	4.9778
H11	2.9827	2.1683	1.0931	2.1478	2.6287	3.2909	2.9448	3.0316	2.3665	1.7465		3.0413	2.6030	3.6168	2.3490	4.0885	3.9801	2.4208	3.9725
H12	2.7679	2.6832	2.1664	1.0933	2.1682	2.8081	3.2779	2.7773	3.7460	2.6506	3.0413		1.7558	2.5431	3.0543	2.7265	3.8299	3.7854	4.2011
H13	3.9411	3.4579	2.1483	1.0919	2.1403	3.4916	4.0919	3.7777	4.2853	2.3470	2.6030	1.7558		2.3907	2.4865	3.8245	4.2838	4.1853	5.1470
H14	3.9972	4.3149	3.4776	2.1558	1.0925	2.1434	3.4856	4.8987	5.1489	4.2504	3.6168	2.5431	2.3907		1.7508	2.4230	2.4966	3.8212	4.2828
H15	3.6545	3.6952	2.7205	2.1416	1.0951	2.1528	2.9104	4.5534	4.2271	3.5773	2.3490	3.0543	2.4865	1.7508		3.0502	2.4162	2.7240	3.8235
H16	2.5716	3.6199	3.7289	2.9217	2.1589	1.0928	2.1177	4.1306	4.4414	4.7052	4.0885	2.7265	3.8245	2.4230	3.0502		1.7582	3.0470	2.4799
H17	3.3408	4.2316	4.0990	3.5053	2.1530	1.0938	2.1434	5.0596	4.7667	5.1668	3.9801	3.8299	4.2838	2.4966	2.4162	1.7582		2.5610	2.4015
H18	2.0774	2.4833	2.7590	3.2639	2.8001	2.1773	1.0959	3.5323	2.5237	3.7760	2.4208	3.7854	4.1853	3.8212	2.7240	3.0470	2.5610		1.7628
H19	2.0198	3.2118	3.9486	4.0959	3.4934	2.1506	1.0908	3.9782	3.4365	4.9778	3.9725	4.2011	5.1470	4.2828	3.8235	2.4799	2.4015	1.7628

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.964	O1	C2	H8	104.559
O1	C2	H9	110.081	O1	C7	C6	110.812
O1	C7	H18	110.854	O1	C7	H19	106.556
C2	O1	C7	115.366	C2	C3	C4	114.153
C2	C3	H10	107.044	C2	C3	H11	110.300
C3	C2	H8	109.684	C3	C2	H9	109.534
C3	C4	C5	112.643	C3	C4	H12	110.062
C3	C4	H13	108.724	C4	C3	H10	110.334
C4	C3	H11	108.622	C4	C5	C6	115.169
C4	C5	H14	109.265	C4	C5	H15	108.013
C5	C4	H12	110.194	C5	C4	H13	108.096
C5	C6	C7	114.728	C5	C6	H16	109.764
C5	C6	H17	109.241	C6	C5	H14	108.563
C6	C5	H15	109.151	C6	C7	H18	111.410
C6	C7	H19	109.584	C7	C6	H16	106.924
C7	C6	H17	108.853	H8	C2	H9	107.698
H10	C3	H11	106.084	H12	C4	H13	106.927
H14	C5	H15	106.322	H16	C6	H17	107.044
H18	C7	H19	107.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/Def2TZVPP

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: QCISD/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)