CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-308.912298
Energy at 298.15K
HF Energy	-308.686578
Nuclear repulsion energy	332.557093

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2983	79.74
2	A	3128	2978	14.36
3	A	3124	2974	10.01
4	A	3110	2961	49.77
5	A	3103	2954	21.84
6	A	3095	2946	29.60
7	A	3078	2930	22.30
8	A	3071	2923	20.59
9	A	3068	2921	27.15
10	A	3053	2907	16.35
11	A	3047	2901	32.30
12	A	3029	2883	62.32
13	A	1587	1511	11.23
14	A	1576	1501	2.98
15	A	1568	1493	0.94
16	A	1566	1491	5.13
17	A	1563	1488	3.45
18	A	1553	1478	4.66
19	A	1454	1385	0.69
20	A	1438	1369	2.61
21	A	1433	1364	0.58
22	A	1418	1350	1.01
23	A	1415	1347	2.31
24	A	1412	1344	11.56
25	A	1361	1296	2.17
26	A	1354	1289	0.42
27	A	1317	1253	0.32
28	A	1297	1234	9.37
29	A	1270	1209	1.17
30	A	1249	1189	2.65
31	A	1168	1112	26.36
32	A	1121	1068	49.89
33	A	1109	1056	9.85
34	A	1079	1027	2.86
35	A	1042	992	11.48
36	A	1012	964	20.91
37	A	989	942	11.02
38	A	927	882	1.39
39	A	903	859	3.79
40	A	852	811	1.66
41	A	841	801	1.04
42	A	809	770	6.35
43	A	753	716	2.53
44	A	566	539	5.73
45	A	510	486	3.63
46	A	415	395	1.99
47	A	360	342	1.47
48	A	323	308	0.16
49	A	269	256	4.08
50	A	194	185	4.04
51	A	131	125	2.62

Unscaled Zero Point Vibrational Energy (zpe) 39120.4 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 37242.6 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/3-21G

A	B	C
0.11007	0.09859	0.06016

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.621	-1.266	-0.534
C2	-1.685	-0.415	-0.007
C3	-1.213	0.992	0.424
C4	-0.016	1.499	-0.418
C5	1.348	1.018	0.142
C6	1.650	-0.477	-0.093
C7	0.529	-1.419	0.368
H8	-2.383	-0.331	-0.843
H9	-2.202	-0.908	0.828
H10	-2.063	1.677	0.326
H11	-0.923	0.992	1.481
H12	-0.126	1.170	-1.456
H13	-0.018	2.594	-0.409
H14	2.151	1.608	-0.316
H15	1.370	1.229	1.220
H16	1.789	-0.655	-1.164
H17	2.582	-0.745	0.418
H18	0.253	-1.228	1.412
H19	0.851	-2.460	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4605	2.5239	2.8326	3.0912	2.4440	1.4693	2.0185	2.1173	3.3886	3.0418	2.6517	3.9090	3.9989	3.6421	2.5647	3.3821	2.1342	2.0622
C2	1.4605		1.5464	2.5727	3.3583	3.3362	2.4591	1.0922	1.0987	2.1524	2.1854	2.6542	3.4635	4.3477	3.6798	3.6690	4.3007	2.5356	3.2696
C3	2.5239	1.5464		1.5487	2.5764	3.2589	2.9749	2.1740	2.1799	1.0961	1.0956	2.1789	2.1646	3.4987	2.7128	3.7741	4.1737	2.8378	4.0246
C4	2.8326	2.5727	1.5487		1.5508	2.6045	3.0699	3.0219	3.4817	2.1859	2.1647	1.0941	1.0955	2.1720	2.1624	2.9066	3.5332	3.2946	4.1119
C5	3.0912	3.3583	2.5764	1.5508		1.5439	2.5810	4.0883	4.0965	3.4792	2.6365	2.1798	2.1574	1.0963	1.0977	2.1680	2.1701	2.8029	3.5166
C6	2.4440	3.3362	3.2589	2.6045	1.5439		1.5344	4.1044	3.9832	4.3130	3.3550	2.7796	3.5094	2.1560	2.1705	1.0944	1.0966	2.1861	2.1698
C7	1.4693	2.4591	2.9749	3.0699	2.5810	1.5344		3.3357	2.8158	4.0378	3.0268	3.2338	4.1237	3.5010	2.9056	2.1251	2.1614	1.0975	1.0934
H8	2.0185	1.0922	2.1740	3.0219	4.0883	4.1044	3.3357		1.7770	2.3454	3.0464	2.7795	3.7863	4.9593	4.5577	4.1967	5.1395	3.5830	4.0308
H9	2.1173	1.0987	2.1799	3.4817	4.0965	3.9832	2.8158	1.7770		2.6366	2.3812	3.7209	4.3081	5.1558	4.1802	4.4672	4.8039	2.5433	3.4679
H10	3.3886	2.1524	1.0961	2.1859	3.4792	4.3130	4.0378	2.3454	2.6366		1.7609	2.6807	2.3586	4.2635	3.5758	4.7429	5.2396	3.8704	5.0603
H11	3.0418	2.1854	1.0956	2.1647	2.6365	3.3550	3.0268	3.0464	2.3812	1.7609		3.0483	2.6374	3.6135	2.3202	4.1306	4.0540	2.5131	4.0631
H12	2.6517	2.6542	2.1789	1.0941	2.1798	2.7796	3.2338	2.7795	3.7209	2.6807	3.0483		1.7704	2.5839	3.0661	2.6613	3.8101	3.7578	4.1407
H13	3.9090	3.4635	2.1646	1.0955	2.1574	3.5094	4.1237	3.7863	4.3081	2.3586	2.6374	1.7704		2.3850	2.5387	3.7934	4.3126	4.2421	5.1742
H14	3.9989	4.3477	3.4987	2.1720	1.0963	2.1560	3.5010	4.9593	5.1558	4.2635	3.6135	2.5839	2.3850		1.7638	2.4431	2.5022	3.8246	4.3118
H15	3.6421	3.6798	2.7128	2.1624	1.0977	2.1705	2.9056	4.5577	4.1802	3.5758	2.3202	3.0661	2.5387	1.7638		3.0665	2.4510	2.7051	3.8420
H16	2.5647	3.6690	3.7741	2.9066	2.1680	1.0944	2.1251	4.1967	4.4672	4.7429	4.1306	2.6613	3.7934	2.4431	3.0665		1.7723	3.0535	2.4944
H17	3.3821	4.3007	4.1737	3.5332	2.1701	1.0966	2.1614	5.1395	4.8039	5.2396	4.0540	3.8101	4.3126	2.5022	2.4510	1.7723		2.5778	2.4408
H18	2.1342	2.5356	2.8378	3.2946	2.8029	2.1861	1.0975	3.5830	2.5433	3.8704	2.5131	3.7578	4.2421	3.8246	2.7051	3.0535	2.5778		1.7777
H19	2.0622	3.2696	4.0246	4.1119	3.5166	2.1698	1.0934	4.0308	3.4679	5.0603	4.0631	4.1407	5.1742	4.3118	3.8420	2.4944	2.4408	1.7777

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.114	O1	C2	H8	103.566
O1	C2	H9	110.860	O1	C7	C6	108.897
O1	C7	H18	111.682	O1	C7	H19	106.239
C2	O1	C7	114.144	C2	C3	C4	112.450
C2	C3	H10	107.868	C2	C3	H11	110.456
C3	C2	H8	109.762	C3	C2	H9	109.844
C3	C4	C5	112.452	C3	C4	H12	109.881
C3	C4	H13	108.686	C4	C3	H10	110.310
C4	C3	H11	108.689	C4	C5	C6	114.615
C4	C5	H14	109.063	C4	C5	H15	108.244
C5	C4	H12	109.800	C5	C4	H13	107.981
C5	C6	C7	113.958	C5	C6	H16	109.330
C5	C6	H17	109.373	C6	C5	H14	108.299
C6	C5	H15	109.342	C6	C7	H18	111.245
C6	C7	H19	110.196	C7	C6	H16	106.679
C7	C6	H17	109.345	H8	C2	H9	108.401
H10	C3	H11	106.924	H12	C4	H13	107.912
H14	C5	H15	107.017	H16	C6	H17	107.969
H18	C7	H19	108.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)