CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-310.105020
Energy at 298.15K
HF Energy	-309.042242
Nuclear repulsion energy	335.328541

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2963	69.78
2	A	3110	2954	62.41
3	A	3106	2950	3.68
4	A	3101	2946	55.97
5	A	3092	2937	24.76
6	A	3087	2932	35.77
7	A	3064	2910	17.12
8	A	3058	2905	30.78
9	A	3056	2903	34.93
10	A	3042	2889	18.70
11	A	3039	2887	29.71
12	A	3021	2869	62.69
13	A	1571	1493	5.96
14	A	1560	1481	1.95
15	A	1552	1474	3.60
16	A	1548	1470	4.27
17	A	1543	1465	4.03
18	A	1531	1454	2.63
19	A	1461	1388	5.24
20	A	1446	1374	0.72
21	A	1445	1372	11.06
22	A	1438	1365	6.49
23	A	1427	1356	2.40
24	A	1400	1330	0.43
25	A	1357	1289	2.72
26	A	1348	1280	12.69
27	A	1322	1256	2.88
28	A	1304	1239	24.20
29	A	1279	1215	2.39
30	A	1243	1180	5.76
31	A	1221	1160	81.20
32	A	1173	1114	18.91
33	A	1154	1096	3.74
34	A	1081	1026	5.61
35	A	1063	1010	6.93
36	A	1053	1000	12.09
37	A	1020	968	8.14
38	A	932	886	2.16
39	A	932	885	2.02
40	A	886	842	2.62
41	A	859	816	3.75
42	A	838	796	5.54
43	A	783	744	1.07
44	A	577	548	6.52
45	A	520	494	2.39
46	A	429	407	1.86
47	A	366	348	0.83
48	A	330	313	0.11
49	A	277	263	2.90
50	A	199	189	2.76
51	A	156	148	2.63

Unscaled Zero Point Vibrational Energy (zpe) 39259.7 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 37288.9 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=FULL/6-31G*

A	B	C
0.11158	0.10068	0.06094

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.744	-1.205	-0.507
C2	-1.691	-0.260	-0.032
C3	-1.093	1.078	0.418
C4	0.139	1.509	-0.389
C5	1.441	0.880	0.125
C6	1.570	-0.630	-0.094
C7	0.363	-1.444	0.357
H8	-2.360	-0.100	-0.885
H9	-2.291	-0.696	0.784
H10	-1.885	1.836	0.341
H11	-0.820	1.037	1.482
H12	-0.004	1.270	-1.452
H13	0.240	2.602	-0.322
H14	2.297	1.376	-0.354
H15	1.526	1.098	1.201
H16	1.712	-0.838	-1.163
H17	2.469	-0.997	0.425
H18	0.100	-1.236	1.406
H19	0.588	-2.516	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4199	2.4877	2.8567	3.0851	2.4196	1.4239	1.9945	2.0783	3.3573	2.9982	2.7509	3.9360	3.9913	3.6567	2.5683	3.3513	2.0910	2.0283
C2	1.4199		1.5328	2.5699	3.3362	3.2823	2.4027	1.0963	1.1035	2.1376	2.1754	2.6837	3.4639	4.3221	3.7027	3.6324	4.2491	2.4959	3.2222
C3	2.4877	1.5328		1.5339	2.5580	3.2042	2.9129	2.1665	2.1724	1.0995	1.0995	2.1720	2.1551	3.4889	2.7331	3.7468	4.1217	2.7846	3.9698
C4	2.8567	2.5699	1.5339		1.5346	2.5903	3.0544	3.0142	3.4852	2.1767	2.1547	1.0991	1.0989	2.1622	2.1493	2.9303	3.5170	3.2800	4.1056
C5	3.0851	3.3362	2.5580	1.5346		1.5306	2.5722	4.0536	4.1043	3.4678	2.6418	2.1739	2.1461	1.0993	1.1015	2.1646	2.1603	2.8131	3.5049
C6	2.4196	3.2823	3.2042	2.5903	1.5306		1.5242	4.0442	3.9601	4.2672	3.3130	2.8159	3.5015	2.1492	2.1598	1.0987	1.1007	2.1857	2.1600
C7	1.4239	2.4027	2.9129	3.0544	2.5722	1.5242		3.2813	2.7903	3.9770	2.9707	3.2822	4.1041	3.4927	2.9204	2.1205	2.1539	1.1019	1.0976
H8	1.9945	1.0963	2.1665	3.0142	4.0536	4.0442	3.2813		1.7744	2.3409	3.0448	2.7845	3.7922	4.9146	4.5708	4.1483	5.0835	3.5491	3.9865
H9	2.0783	1.1035	2.1724	3.4852	4.1043	3.9601	2.7903	1.7744		2.6028	2.3781	3.7550	4.3021	5.1613	4.2380	4.4539	4.7828	2.5289	3.4423
H10	3.3573	2.1376	1.0995	2.1767	3.4678	4.2672	3.9770	2.3409	2.6028		1.7532	2.6603	2.3547	4.2645	3.5943	4.7285	5.1952	3.8096	5.0061
H11	2.9982	2.1754	1.0995	2.1547	2.6418	3.3130	2.9707	3.0448	2.3781	1.7532		3.0543	2.6128	3.6335	2.3634	4.1145	4.0092	2.4535	4.0060
H12	2.7509	2.6837	2.1720	1.0991	2.1739	2.8159	3.2822	2.7845	3.7550	2.6603	3.0543		1.7631	2.5512	3.0672	2.7337	3.8434	3.8024	4.2063
H13	3.9360	3.4639	2.1551	1.0989	2.1461	3.5015	4.1041	3.7922	4.3021	2.3547	2.6128	1.7631		2.3941	2.4966	3.8350	4.2977	4.2108	5.1649
H14	3.9913	4.3221	3.4889	2.1622	1.0993	2.1492	3.4927	4.9146	5.1613	4.2645	3.6335	2.5512	2.3941		1.7581	2.4293	2.5031	3.8398	4.2984
H15	3.6567	3.7027	2.7331	2.1493	1.1015	2.1598	2.9204	4.5708	4.2380	3.5943	2.3634	3.0672	2.4966	1.7581		3.0621	2.4251	2.7423	3.8454
H16	2.5683	3.6324	3.7468	2.9303	2.1646	1.0987	2.1205	4.1483	4.4539	4.7285	4.1145	2.7337	3.8350	2.4293	3.0621		1.7660	3.0590	2.4837
H17	3.3513	4.2491	4.1217	3.5170	2.1603	1.1007	2.1539	5.0835	4.7828	5.1952	4.0092	3.8434	4.2977	2.5031	2.4251	1.7660		2.5750	2.4224
H18	2.0910	2.4959	2.7846	3.2800	2.8131	2.1857	1.1019	3.5491	2.5289	3.8096	2.4535	3.8024	4.2108	3.8398	2.7423	3.0590	2.5750		1.7719
H19	2.0283	3.2222	3.9698	4.1056	3.5049	2.1600	1.0976	3.9865	3.4423	5.0061	4.0060	4.2063	5.1649	4.2984	3.8454	2.4837	2.4224	1.7719

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.761	O1	C2	H8	104.130
O1	C2	H9	110.267	O1	C7	C6	110.272
O1	C7	H18	111.120	O1	C7	H19	106.387
C2	O1	C7	115.323	C2	C3	C4	113.861
C2	C3	H10	107.451	C2	C3	H11	110.387
C3	C2	H8	109.871	C3	C2	H9	109.920
C3	C4	C5	112.943	C3	C4	H12	110.062
C3	C4	H13	108.759	C4	C3	H10	110.404
C4	C3	H11	108.689	C4	C5	C6	115.355
C4	C5	H14	109.230	C4	C5	H15	108.119
C5	C4	H12	110.159	C5	C4	H13	108.019
C5	C6	C7	114.706	C5	C6	H16	109.731
C5	C6	H17	109.283	C6	C5	H14	108.500
C6	C5	H15	109.201	C6	C7	H18	111.667
C6	C7	H19	109.873	C7	C6	H16	106.767
C7	C6	H17	109.223	H8	C2	H9	107.529
H10	C3	H11	105.740	H12	C4	H13	106.672
H14	C5	H15	106.039	H16	C6	H17	106.824
H18	C7	H19	107.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)