CCCBDB calculation results Page

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

Energy calculated at CCSD/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.239263
Energy at 298.15K
HF Energy	-309.078655
Nuclear repulsion energy	333.273971

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 CCSD/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD/aug-cc-pVDZ

A	B	C
0.11033	0.09930	0.06017

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

Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.805	-1.192	-0.505
C2	-1.711	-0.191	-0.038
C3	-1.047	1.122	0.423
C4	0.205	1.516	-0.391
C5	1.488	0.829	0.123
C6	1.550	-0.694	-0.099
C7	0.303	-1.460	0.361
H8	-2.369	0.004	-0.902
H9	-2.339	-0.601	0.780
H10	-1.816	1.913	0.354
H11	-0.770	1.058	1.492
H12	0.050	1.286	-1.462
H13	0.347	2.609	-0.314
H14	2.368	1.291	-0.361
H15	1.582	1.043	1.207
H16	1.684	-0.911	-1.175
H17	2.434	-1.104	0.427
H18	0.047	-1.226	1.414
H19	0.488	-2.547	0.299

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4289	2.5050	2.8924	3.1205	2.4411	1.4319	2.0086	2.0867	3.3771	3.0086	2.7904	3.9767	4.0315	3.6907	2.5930	3.3710	2.0996	2.0378
C2	1.4289		1.5420	2.5902	3.3620	3.3006	2.4143	1.1029	1.1096	2.1433	2.1879	2.7035	3.4865	4.3522	3.7306	3.6526	4.2694	2.5039	3.2403
C3	2.5050	1.5420		1.5443	2.5698	3.2119	2.9146	2.1797	2.1826	1.1058	1.1059	2.1869	2.1679	3.5082	2.7445	3.7615	4.1312	2.7731	3.9788
C4	2.8924	2.5902	1.5443		1.5443	2.6039	3.0716	3.0278	3.5102	2.1901	2.1691	1.1061	1.1051	2.1755	2.1620	2.9490	3.5356	3.2866	4.1306
C5	3.1205	3.3620	2.5698	1.5443		1.5403	2.5886	4.0751	4.1379	3.4855	2.6506	2.1889	2.1594	1.1057	1.1082	2.1800	2.1725	2.8225	3.5248
C6	2.4411	3.3006	3.2119	2.6039	1.5403		1.5344	4.0607	3.9885	4.2822	3.3144	2.8333	3.5220	2.1626	2.1733	1.1056	1.1070	2.1987	2.1722
C7	1.4319	2.4143	2.9146	3.0716	2.5886	1.5344		3.2985	2.8099	3.9842	2.9617	3.3060	4.1254	3.5149	2.9351	2.1377	2.1609	1.1084	1.1037
H8	2.0086	1.1029	2.1797	3.0278	4.0751	4.0607	3.2985		1.7876	2.3509	3.0652	2.7935	3.8088	4.9380	4.5969	4.1640	5.1044	3.5650	4.0138
H9	2.0867	1.1096	2.1826	3.5102	4.1379	3.9885	2.8099	1.7876		2.6030	2.3916	3.7802	4.3263	5.1997	4.2729	4.4839	4.8118	2.5462	3.4657
H10	3.3771	2.1433	1.1058	2.1901	3.4855	4.2822	3.9842	2.3509	2.6030		1.7666	2.6781	2.3688	4.2905	3.6102	4.7509	5.2122	3.8012	5.0205
H11	3.0086	2.1879	1.1059	2.1691	2.6506	3.3144	2.9617	3.0652	2.3916	1.7666		3.0737	2.6299	3.6520	2.3694	4.1249	4.0084	2.4268	4.0000
H12	2.7904	2.7035	2.1869	1.1061	2.1889	2.8333	3.3060	2.7935	3.7802	2.6781	3.0737		1.7768	2.5663	3.0867	2.7535	3.8679	3.8183	4.2403
H13	3.9767	3.4865	2.1679	1.1051	2.1594	3.5220	4.1254	3.8088	4.3263	2.3688	2.6299	1.7768		2.4134	2.5082	3.8630	4.3228	4.2173	5.1940
H14	4.0315	4.3522	3.5082	2.1755	1.1057	2.1626	3.5149	4.9380	5.1997	4.2905	3.6520	2.5663	2.4134		1.7716	2.4451	2.5217	3.8569	4.3238
H15	3.6907	3.7306	2.7445	2.1620	1.1082	2.1733	2.9351	4.5969	4.2729	3.6102	2.3694	3.0867	2.5082	1.7716		3.0825	2.4369	2.7474	3.8606
H16	2.5930	3.6526	3.7615	2.9490	2.1800	1.1056	2.1377	4.1640	4.4839	4.7509	4.1249	2.7535	3.8630	2.4451	3.0825		1.7795	3.0797	2.5054
H17	3.3710	4.2694	4.1312	3.5356	2.1725	1.1070	2.1609	5.1044	4.8118	5.2122	4.0084	3.8679	4.3228	2.5217	2.4369	1.7795		2.5857	2.4255
H18	2.0996	2.5039	2.7731	3.2866	2.8225	2.1987	1.1084	3.5650	2.5462	3.8012	2.4268	3.8183	4.2173	3.8569	2.7474	3.0797	2.5857		1.7840
H19	2.0378	3.2403	3.9788	4.1306	3.5248	2.1722	1.1037	4.0138	3.4657	5.0205	4.0000	4.2403	5.1940	4.3238	3.8606	2.5054	2.4255	1.7840

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.899	O1	C2	H8	104.262
O1	C2	H9	109.946	O1	C7	C6	110.710
O1	C7	H18	110.837	O1	C7	H19	106.240
C2	O1	C7	115.114	C2	C3	C4	114.124
C2	C3	H10	106.927	C2	C3	H11	110.352
C3	C2	H8	109.885	C3	C2	H9	109.722
C3	C4	C5	112.615	C3	C4	H12	110.106
C3	C4	H13	108.693	C4	C3	H10	110.368
C4	C3	H11	108.738	C4	C5	C6	115.166
C4	C5	H14	109.242	C4	C5	H15	108.063
C5	C4	H12	110.257	C5	C4	H13	108.035
C5	C6	C7	114.683	C5	C6	H16	109.869
C5	C6	H17	109.208	C6	C5	H14	108.516
C6	C5	H15	109.193	C6	C7	H18	111.585
C6	C7	H19	109.771	C7	C6	H16	107.014
C7	C6	H17	108.707	H8	C2	H9	107.800
H10	C3	H11	106.023	H12	C4	H13	106.939
H14	C5	H15	106.301	H16	C6	H17	107.077
H18	C7	H19	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)