CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.184330
Energy at 298.15K
HF Energy	-309.079073
Nuclear repulsion energy	334.469818

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=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3037	51.19
2	A	3121	3025	58.65
3	A	3118	3022	10.33
4	A	3115	3019	47.88
5	A	3107	3011	12.91
6	A	3100	3005	36.84
7	A	3061	2967	23.23
8	A	3059	2965	35.56
9	A	3055	2961	30.17
10	A	3042	2948	25.09
11	A	3035	2942	35.39
12	A	3023	2930	71.19
13	A	1505	1459	5.81
14	A	1495	1449	2.93
15	A	1481	1436	5.85
16	A	1475	1430	5.52
17	A	1471	1426	4.13
18	A	1457	1412	2.58
19	A	1401	1358	4.57
20	A	1388	1345	4.37
21	A	1386	1343	4.93
22	A	1376	1334	1.76
23	A	1365	1323	0.31
24	A	1345	1303	0.35
25	A	1315	1274	3.82
26	A	1305	1265	8.04
27	A	1278	1238	2.79
28	A	1259	1220	17.53
29	A	1233	1195	2.07
30	A	1193	1156	6.17
31	A	1168	1132	72.40
32	A	1135	1100	5.79
33	A	1123	1089	24.73
34	A	1057	1024	12.54
35	A	1026	995	4.99
36	A	1023	992	13.73
37	A	982	952	10.69
38	A	905	877	1.79
39	A	903	875	2.36
40	A	865	838	1.97
41	A	826	801	3.28
42	A	816	791	7.71
43	A	762	739	1.11
44	A	559	542	5.45
45	A	498	482	2.01
46	A	415	403	1.58
47	A	355	344	0.56
48	A	319	309	0.10
49	A	265	257	2.21
50	A	194	188	1.95
51	A	156	151	2.91

Unscaled Zero Point Vibrational Energy (zpe) 38523.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 37337.2 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.11138	0.09991	0.06079

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.798	-1.188	-0.511
C2	-1.707	-0.191	-0.036
C3	-1.041	1.112	0.429
C4	0.198	1.504	-0.395
C5	1.480	0.829	0.121
C6	1.547	-0.687	-0.097
C7	0.306	-1.450	0.364
H8	-2.361	0.009	-0.898
H9	-2.332	-0.606	0.778
H10	-1.809	1.903	0.374
H11	-0.752	1.040	1.491
H12	0.039	1.259	-1.459
H13	0.336	2.596	-0.332
H14	2.357	1.293	-0.362
H15	1.569	1.046	1.201
H16	1.678	-0.907	-1.170
H17	2.429	-1.094	0.429
H18	0.044	-1.208	1.411
H19	0.490	-2.535	0.309

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4299	2.4962	2.8726	3.1078	2.4336	1.4332	2.0061	2.0858	3.3696	2.9953	2.7545	3.9542	4.0163	3.6778	2.5775	3.3628	2.0986	2.0361
C2	1.4299		1.5354	2.5746	3.3499	3.2922	2.4079	1.1002	1.1073	2.1356	2.1813	2.6783	3.4680	4.3384	3.7140	3.6406	4.2592	2.4892	3.2310
C3	2.4962	1.5354		1.5382	2.5555	3.1957	2.8956	2.1728	2.1773	1.1034	1.1030	2.1796	2.1625	3.4933	2.7228	3.7450	4.1124	2.7437	3.9570
C4	2.8726	2.5746	1.5382		1.5383	2.5910	3.0524	3.0064	3.4967	2.1855	2.1620	1.1035	1.1024	2.1698	2.1537	2.9338	3.5228	3.2627	4.1102
C5	3.1078	3.3499	2.5555	1.5383		1.5337	2.5758	4.0581	4.1258	3.4690	2.6278	2.1815	2.1531	1.1031	1.1054	2.1727	2.1669	2.8074	3.5118
C6	2.4336	3.2922	3.1957	2.5910	1.5337		1.5281	4.0500	3.9770	4.2653	3.2852	2.8143	3.5076	2.1559	2.1659	1.1029	1.1044	2.1924	2.1668
C7	1.4332	2.4079	2.8956	3.0524	2.5758	1.5281		3.2918	2.8001	3.9641	2.9311	3.2768	4.1060	3.5013	2.9205	2.1283	2.1541	1.1062	1.1014
H8	2.0061	1.1002	2.1728	3.0064	4.0581	4.0500	3.2918		1.7854	2.3473	3.0592	2.7639	3.7803	4.9192	4.5752	4.1506	5.0918	3.5495	4.0069
H9	2.0858	1.1073	2.1773	3.4967	4.1258	3.9770	2.8001	1.7854		2.5943	2.3900	3.7554	4.3131	5.1854	4.2575	4.4676	4.7988	2.5311	3.4498
H10	3.3696	2.1356	1.1034	2.1855	3.4690	4.2653	3.9641	2.3473	2.5943		1.7628	2.6810	2.3622	4.2740	3.5817	4.7367	5.1910	3.7666	4.9979
H11	2.9953	2.1813	1.1030	2.1620	2.6278	3.2852	2.9311	3.0592	2.3900	1.7628		3.0620	2.6323	3.6284	2.3396	4.0960	3.9759	2.3867	3.9648
H12	2.7545	2.6783	2.1796	1.1035	2.1815	2.8143	3.2768	2.7639	3.7554	2.6810	3.0620		1.7737	2.5650	3.0765	2.7322	3.8492	3.7854	4.2099
H13	3.9542	3.4680	2.1625	1.1024	2.1531	3.5076	4.1060	3.7803	4.3131	2.3622	2.6323	1.7737		2.4049	2.5047	3.8440	4.3103	4.1952	5.1730
H14	4.0163	4.3384	3.4933	2.1698	1.1031	2.1559	3.5013	4.9192	5.1854	4.2740	3.6284	2.5650	2.4049		1.7677	2.4403	2.5156	3.8409	4.3112
H15	3.6778	3.7140	2.7228	2.1537	1.1054	2.1659	2.9205	4.5752	4.2575	3.5817	2.3396	3.0765	2.5047	1.7677		3.0740	2.4328	2.7305	3.8451
H16	2.5775	3.6406	3.7450	2.9338	2.1727	1.1029	2.1283	4.1506	4.4676	4.7367	4.0960	2.7322	3.8440	2.4403	3.0740		1.7758	3.0696	2.4991
H17	3.3628	4.2592	4.1124	3.5228	2.1669	1.1044	2.1541	5.0918	4.7988	5.1910	3.9759	3.8492	4.3103	2.5156	2.4328	1.7758		2.5828	2.4189
H18	2.0986	2.4892	2.7437	3.2627	2.8074	2.1924	1.1062	3.5495	2.5311	3.7666	2.3867	3.7854	4.1952	3.8409	2.7305	3.0696	2.5828		1.7814
H19	2.0361	3.2310	3.9570	4.1102	3.5118	2.1668	1.1014	4.0069	3.4498	4.9979	3.9648	4.2099	5.1730	4.3112	3.8451	2.4991	2.4189	1.7814

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.620	O1	C2	H8	104.154
O1	C2	H9	109.939	O1	C7	C6	110.491
O1	C7	H18	110.812	O1	C7	H19	106.165
C2	O1	C7	114.499	C2	C3	C4	113.786
C2	C3	H10	106.918	C2	C3	H11	110.461
C3	C2	H8	109.960	C3	C2	H9	109.898
C3	C4	C5	112.331	C3	C4	H12	110.107
C3	C4	H13	108.839	C4	C3	H10	110.570
C4	C3	H11	108.765	C4	C5	C6	115.004
C4	C5	H14	109.360	C4	C5	H15	107.983
C5	C4	H12	110.247	C5	C4	H13	108.108
C5	C6	C7	114.544	C5	C6	H16	109.908
C5	C6	H17	109.364	C6	C5	H14	108.589
C6	C5	H15	109.227	C6	C7	H18	111.659
C6	C7	H19	109.921	C7	C6	H16	106.870
C7	C6	H17	108.755	H8	C2	H9	107.953
H10	C3	H11	106.060	H12	C4	H13	107.036
H14	C5	H15	106.333	H16	C6	H17	107.124
H18	C7	H19	107.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)