CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31+G**

	hartrees
Energy at 0K	-310.186330
Energy at 298.15K
HF Energy	-309.065781
Nuclear repulsion energy	335.059451

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2949	59.26
2	A	3147	2938	57.61
3	A	3140	2932	55.27
4	A	3135	2928	36.08
5	A	3127	2920	21.75
6	A	3121	2914	42.78
7	A	3093	2888	24.95
8	A	3088	2883	42.10
9	A	3085	2880	41.81
10	A	3071	2868	22.47
11	A	3070	2867	34.59
12	A	3056	2854	67.28
13	A	1561	1458	4.09
14	A	1553	1450	1.99
15	A	1542	1440	4.57
16	A	1537	1435	4.31
17	A	1531	1430	3.94
18	A	1520	1419	2.61
19	A	1456	1359	7.93
20	A	1441	1345	13.97
21	A	1440	1344	0.25
22	A	1432	1338	3.18
23	A	1422	1328	2.46
24	A	1396	1304	0.02
25	A	1349	1260	4.62
26	A	1338	1249	11.93
27	A	1313	1226	2.97
28	A	1295	1209	23.86
29	A	1270	1186	2.08
30	A	1232	1150	5.68
31	A	1210	1130	81.28
32	A	1164	1087	21.36
33	A	1148	1072	4.98
34	A	1075	1003	7.05
35	A	1054	985	5.69
36	A	1043	974	14.41
37	A	1012	945	9.64
38	A	926	865	0.47
39	A	924	863	3.36
40	A	879	821	2.94
41	A	852	795	3.94
42	A	832	777	6.13
43	A	777	726	1.28
44	A	572	534	6.65
45	A	513	479	2.00
46	A	421	393	1.74
47	A	360	336	0.64
48	A	325	304	0.10
49	A	273	255	2.97
50	A	194	182	2.96
51	A	153	143	2.90

Unscaled Zero Point Vibrational Energy (zpe) 39312.6 cm^-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 36710.1 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 CCSD/6-31+G**

A	B	C
0.11127	0.10041	0.06067

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

Geometric Data calculated at CCSD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.766	-1.205	-0.501
C2	-1.700	-0.235	-0.035
C3	-1.078	1.092	0.417
C4	0.161	1.513	-0.387
C5	1.455	0.864	0.125
C6	1.563	-0.649	-0.098
C7	0.348	-1.452	0.357
H8	-2.356	-0.068	-0.890
H9	-2.306	-0.659	0.777
H10	-1.858	1.856	0.340
H11	-0.808	1.044	1.477
H12	0.016	1.284	-1.447
H13	0.275	2.598	-0.310
H14	2.313	1.346	-0.355
H15	1.543	1.077	1.197
H16	1.701	-0.857	-1.163
H17	2.451	-1.026	0.421
H18	0.090	-1.239	1.402
H19	0.560	-2.520	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4245	2.4931	2.8737	3.0985	2.4276	1.4276	1.9934	2.0742	3.3566	2.9947	2.7746	3.9474	4.0000	3.6628	2.5775	3.3510	2.0865	2.0243
C2	1.4245		1.5340	2.5774	3.3447	3.2892	2.4142	1.0911	1.0980	2.1304	2.1719	2.6921	3.4648	4.3244	3.7084	3.6366	4.2501	2.5048	3.2290
C3	2.4931	1.5340		1.5357	2.5603	3.2046	2.9173	2.1653	2.1687	1.0945	1.0947	2.1703	2.1510	3.4866	2.7342	3.7444	4.1160	2.7873	3.9690
C4	2.8737	2.5774	1.5357		1.5360	2.5928	3.0629	3.0148	3.4866	2.1730	2.1521	1.0946	1.0939	2.1586	2.1466	2.9316	3.5136	3.2835	4.1079
C5	3.0985	3.3447	2.5603	1.5360		1.5321	2.5770	4.0527	4.1095	3.4656	2.6423	2.1721	2.1427	1.0943	1.0968	2.1633	2.1562	2.8139	3.5039
C6	2.4276	3.2892	3.2046	2.5928	1.5321		1.5258	4.0403	3.9662	4.2623	3.3111	2.8188	3.4994	2.1458	2.1575	1.0942	1.0957	2.1839	2.1572
C7	1.4276	2.4142	2.9173	3.0629	2.5770	1.5258		3.2842	2.8015	3.9763	2.9696	3.2940	4.1055	3.4918	2.9203	2.1202	2.1467	1.0971	1.0920
H8	1.9934	1.0911	2.1653	3.0148	4.0527	4.0403	3.2842		1.7695	2.3370	3.0390	2.7868	3.7907	4.9074	4.5681	4.1424	5.0742	3.5508	3.9859
H9	2.0742	1.0980	2.1687	3.4866	4.1095	3.9662	2.8015	1.7695		2.5915	2.3734	3.7567	4.2954	5.1602	4.2426	4.4561	4.7843	2.5426	3.4529
H10	3.3566	2.1304	1.0945	2.1730	3.4656	4.2623	3.9763	2.3370	2.5915		1.7481	2.6524	2.3502	4.2590	3.5926	4.7210	5.1848	3.8082	5.0003
H11	2.9947	2.1719	1.0947	2.1521	2.6423	3.3111	2.9696	3.0390	2.3734	1.7481		3.0475	2.6037	3.6308	2.3672	4.1082	4.0025	2.4542	4.0009
H12	2.7746	2.6921	2.1703	1.0946	2.1721	2.8188	3.2940	2.7868	3.7567	2.6524	3.0475		1.7580	2.5437	3.0601	2.7391	3.8408	3.8064	4.2131
H13	3.9474	3.4648	2.1510	1.0939	2.1427	3.4994	4.1055	3.7907	4.2954	2.3502	2.6037	1.7580		2.3924	2.4880	3.8346	4.2900	4.2060	5.1606
H14	4.0000	4.3244	3.4866	2.1586	1.0943	2.1458	3.4918	4.9074	5.1602	4.2590	3.6308	2.5437	2.3924		1.7530	2.4248	2.4988	3.8353	4.2921
H15	3.6628	3.7084	2.7342	2.1466	1.0968	2.1575	2.9203	4.5681	4.2426	3.5926	2.3672	3.0601	2.4880	1.7530		3.0556	2.4188	2.7420	3.8406
H16	2.5775	3.6366	3.7444	2.9316	2.1633	1.0942	2.1202	4.1424	4.4561	4.7210	4.1082	2.7391	3.8346	2.4248	3.0556		1.7606	3.0533	2.4802
H17	3.3510	4.2501	4.1160	3.5136	2.1562	1.0957	2.1467	5.0742	4.7843	5.1848	4.0025	3.8408	4.2900	2.4988	2.4188	1.7606		2.5663	2.4149
H18	2.0865	2.5048	2.7873	3.2835	2.8139	2.1839	1.0971	3.5508	2.5426	3.8082	2.4542	3.8064	4.2060	3.8353	2.7420	3.0533	2.5663		1.7669
H19	2.0243	3.2290	3.9690	4.1079	3.5039	2.1572	1.0920	3.9859	3.4529	5.0003	4.0009	4.2131	5.1606	4.2921	3.8406	2.4802	2.4149	1.7669

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.798	O1	C2	H8	104.040
O1	C2	H9	109.951	O1	C7	C6	110.517
O1	C7	H18	110.786	O1	C7	H19	106.146
C2	O1	C7	115.653	C2	C3	C4	114.207
C2	C3	H10	107.104	C2	C3	H11	110.303
C3	C2	H8	109.996	C3	C2	H9	109.860
C3	C4	C5	112.924	C3	C4	H12	110.069
C3	C4	H13	108.611	C4	C3	H10	110.289
C4	C3	H11	108.646	C4	C5	C6	115.357
C4	C5	H14	109.146	C4	C5	H15	108.074
C5	C4	H12	110.187	C5	C4	H13	107.946
C5	C6	C7	114.863	C5	C6	H16	109.793
C5	C6	H17	109.144	C6	C5	H14	108.425
C6	C5	H15	109.190	C6	C7	H18	111.692
C6	C7	H19	109.875	C7	C6	H16	106.890
C7	C6	H17	108.838	H8	C2	H9	107.862
H10	C3	H11	105.974	H12	C4	H13	106.887
H14	C5	H15	106.275	H16	C6	H17	107.017
H18	C7	H19	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD/6-31+G**

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: CCSD/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)