CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-310.939286
Energy at 298.15K
HF Energy	-310.493603
Nuclear repulsion energy	336.001381

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 B2PLYP=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2962	64.64
2	A	3088	2951	76.57
3	A	3085	2949	12.04
4	A	3081	2945	70.85
5	A	3074	2938	15.02
6	A	3069	2934	39.60
7	A	3046	2911	22.38
8	A	3046	2911	24.68
9	A	3040	2906	22.32
10	A	3026	2893	19.17
11	A	3015	2882	36.61
12	A	2997	2864	75.62
13	A	1529	1461	5.02
14	A	1520	1453	3.33
15	A	1509	1442	5.41
16	A	1504	1438	5.57
17	A	1499	1433	3.88
18	A	1487	1422	2.88
19	A	1429	1366	3.54
20	A	1413	1351	8.01
21	A	1406	1344	2.67
22	A	1400	1338	1.03
23	A	1393	1332	0.36
24	A	1377	1316	0.04
25	A	1338	1279	3.49
26	A	1326	1267	8.47
27	A	1298	1241	3.78
28	A	1280	1224	16.15
29	A	1252	1197	1.90
30	A	1213	1160	4.69
31	A	1178	1126	77.37
32	A	1141	1091	42.49
33	A	1124	1075	4.50
34	A	1057	1010	3.75
35	A	1041	995	8.62
36	A	1020	975	14.33
37	A	997	953	12.73
38	A	916	875	0.21
39	A	909	869	3.05
40	A	862	824	2.40
41	A	837	800	3.86
42	A	820	784	6.50
43	A	763	729	1.27
44	A	569	544	5.82
45	A	505	482	2.01
46	A	416	397	1.48
47	A	354	339	0.60
48	A	323	309	0.12
49	A	274	262	2.18
50	A	191	183	2.13
51	A	141	134	2.32

Unscaled Zero Point Vibrational Energy (zpe) 38637.1 cm^-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 36929.3 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 B2PLYP=FULL/cc-pVTZ

A	B	C
0.11165	0.10111	0.06088

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.784	-1.201	-0.490
C2	-1.695	-0.214	-0.038
C3	-1.060	1.103	0.412
C4	0.182	1.513	-0.383
C5	1.462	0.843	0.126
C6	1.548	-0.664	-0.102
C7	0.330	-1.454	0.353
H8	-2.345	-0.037	-0.892
H9	-2.314	-0.616	0.772
H10	-1.831	1.871	0.333
H11	-0.795	1.054	1.469
H12	0.039	1.294	-1.442
H13	0.310	2.593	-0.300
H14	2.325	1.315	-0.344
H15	1.548	1.049	1.196
H16	1.679	-0.869	-1.166
H17	2.432	-1.054	0.406
H18	0.085	-1.244	1.399
H19	0.536	-2.520	0.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4168	2.4895	2.8829	3.0984	2.4239	1.4196	1.9886	2.0678	3.3482	2.9863	2.7946	3.9524	4.0023	3.6525	2.5752	3.3412	2.0798	2.0173
C2	1.4168		1.5298	2.5741	3.3327	3.2741	2.4058	1.0882	1.0955	2.1226	2.1646	2.6931	3.4589	4.3119	3.6919	3.6168	4.2343	2.5087	3.2239
C3	2.4895	1.5298		1.5305	2.5511	3.1919	2.9112	2.1561	2.1582	1.0907	1.0910	2.1633	2.1449	3.4752	2.7238	3.7255	4.1047	2.7927	3.9622
C4	2.8829	2.5741	1.5305		1.5311	2.5852	3.0606	3.0080	3.4782	2.1661	2.1433	1.0912	1.0900	2.1526	2.1383	2.9202	3.5037	3.2847	4.1023
C5	3.0984	3.3327	2.5511	1.5311		1.5268	2.5710	4.0374	4.0991	3.4552	2.6342	2.1650	2.1375	1.0905	1.0931	2.1558	2.1498	2.8061	3.4919
C6	2.4239	3.2741	3.1919	2.5852	1.5268		1.5216	4.0214	3.9599	4.2462	3.3025	2.8120	3.4896	2.1398	2.1495	1.0908	1.0920	2.1751	2.1477
C7	1.4196	2.4058	2.9112	3.0606	2.5710	1.5216		3.2732	2.8050	3.9655	2.9659	3.2957	4.0990	3.4836	2.9084	2.1141	2.1401	1.0943	1.0892
H8	1.9886	1.0882	2.1561	3.0080	4.0374	4.0214	3.2732		1.7617	2.3246	3.0269	2.7851	3.7828	4.8929	4.5487	4.1183	5.0535	3.5516	3.9792
H9	2.0678	1.0955	2.1582	3.4782	4.0991	3.9599	2.8050	1.7617		2.5714	2.3623	3.7531	4.2810	5.1476	4.2267	4.4454	4.7800	2.5584	3.4640
H10	3.3482	2.1226	1.0907	2.1661	3.4552	4.2462	3.9655	2.3246	2.5714		1.7410	2.6415	2.3455	4.2473	3.5824	4.6980	5.1704	3.8099	4.9893
H11	2.9863	2.1646	1.0910	2.1433	2.6342	3.3025	2.9659	3.0269	2.3623	1.7410		3.0373	2.5918	3.6179	2.3584	4.0934	3.9980	2.4618	3.9963
H12	2.7946	2.6931	2.1633	1.0912	2.1650	2.8120	3.2957	2.7851	3.7531	2.6415	3.0373		1.7500	2.5370	3.0491	2.7289	3.8289	3.8106	4.2131
H13	3.9524	3.4589	2.1449	1.0900	2.1375	3.4896	4.0990	3.7828	4.2810	2.3455	2.5918	1.7500		2.3870	2.4807	3.8218	4.2783	4.2025	5.1503
H14	4.0023	4.3119	3.4752	2.1526	1.0905	2.1398	3.4836	4.8929	5.1476	4.2473	3.6179	2.5370	2.3870		1.7454	2.4215	2.4877	3.8219	4.2772
H15	3.6525	3.6919	2.7238	2.1383	1.0931	2.1495	2.9084	4.5487	4.2267	3.5824	2.3584	3.0491	2.4807	1.7454		3.0453	2.4147	2.7277	3.8227
H16	2.5752	3.6168	3.7255	2.9202	2.1558	1.0908	2.1141	4.1183	4.4454	4.6980	4.0934	2.7289	3.8218	2.4215	3.0453		1.7528	3.0428	2.4716
H17	3.3412	4.2343	4.1047	3.5037	2.1498	1.0920	2.1401	5.0535	4.7800	5.1704	3.9980	3.8289	4.2783	2.4877	2.4147	1.7528		2.5549	2.3996
H18	2.0798	2.5087	2.7927	3.2847	2.8061	2.1751	1.0943	3.5516	2.5584	3.8099	2.4618	3.8106	4.2025	3.8219	2.7277	3.0428	2.5549		1.7593
H19	2.0173	3.2239	3.9622	4.1023	3.4919	2.1477	1.0892	3.9792	3.4640	4.9893	3.9963	4.2131	5.1503	4.2772	3.8227	2.4716	2.3996	1.7593

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.268	O1	C2	H8	104.331
O1	C2	H9	110.125	O1	C7	C6	110.951
O1	C7	H18	110.987	O1	C7	H19	106.303
C2	O1	C7	116.034	C2	C3	C4	114.518
C2	C3	H10	106.994	C2	C3	H11	110.246
C3	C2	H8	109.736	C3	C2	H9	109.468
C3	C4	C5	112.873	C3	C4	H12	110.076
C3	C4	H13	108.708	C4	C3	H10	110.332
C4	C3	H11	108.527	C4	C5	C6	115.429
C4	C5	H14	109.240	C4	C5	H15	107.978
C5	C4	H12	110.169	C5	C4	H13	108.089
C5	C6	C7	114.997	C5	C6	H16	109.766
C5	C6	H17	109.223	C6	C5	H14	108.533
C6	C5	H15	109.134	C6	C7	H18	111.450
C6	C7	H19	109.583	C7	C6	H16	106.881
C7	C6	H17	108.820	H8	C2	H9	107.560
H10	C3	H11	105.880	H12	C4	H13	106.705
H14	C5	H15	106.131	H16	C6	H17	106.833
H18	C7	H19	107.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)