CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-309.643294
Energy at 298.15K
HF Energy	-308.904863
Nuclear repulsion energy	329.926094

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2960	48.07
2	A	3074	2949	47.11
3	A	3060	2936	65.61
4	A	3053	2930	16.11
5	A	3040	2917	32.11
6	A	3033	2910	40.38
7	A	3012	2890	30.06
8	A	3005	2883	39.23
9	A	3003	2882	51.19
10	A	2994	2873	13.09
11	A	2989	2868	43.57
12	A	2986	2865	19.14
13	A	1567	1503	9.42
14	A	1557	1494	1.96
15	A	1550	1487	0.55
16	A	1549	1486	4.08
17	A	1547	1484	2.22
18	A	1537	1475	3.58
19	A	1443	1385	1.37
20	A	1433	1375	5.77
21	A	1430	1372	0.48
22	A	1418	1360	0.49
23	A	1411	1354	1.43
24	A	1407	1350	9.21
25	A	1332	1278	2.95
26	A	1330	1276	0.55
27	A	1300	1248	0.86
28	A	1281	1229	11.78
29	A	1265	1214	1.18
30	A	1229	1180	3.40
31	A	1185	1137	29.65
32	A	1142	1096	11.88
33	A	1130	1084	31.89
34	A	1067	1024	1.16
35	A	1055	1012	16.02
36	A	1017	976	10.36
37	A	1001	960	18.27
38	A	924	887	0.22
39	A	909	872	4.21
40	A	856	821	1.51
41	A	845	811	2.08
42	A	810	777	7.16
43	A	756	725	2.12
44	A	560	537	8.33
45	A	511	490	2.71
46	A	412	396	2.46
47	A	354	340	1.36
48	A	321	308	0.27
49	A	272	261	4.49
50	A	189	182	3.77
51	A	140	135	4.28

Unscaled Zero Point Vibrational Energy (zpe) 38688.0 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 37121.1 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 CCD/6-31G

A	B	C
0.10787	0.09730	0.05879

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.694	-1.273	-0.506
C2	-1.719	-0.336	-0.032
C3	-1.170	1.040	0.423
C4	0.058	1.535	-0.393
C5	1.410	0.966	0.128
C6	1.629	-0.552	-0.105
C7	0.473	-1.453	0.370
H8	-2.375	-0.217	-0.908
H9	-2.305	-0.804	0.782
H10	-1.998	1.770	0.344
H11	-0.891	1.007	1.493
H12	-0.072	1.279	-1.460
H13	0.105	2.637	-0.328
H14	2.241	1.515	-0.351
H15	1.478	1.181	1.213
H16	1.765	-0.745	-1.184
H17	2.563	-0.864	0.402
H18	0.207	-1.257	1.427
H19	0.747	-2.515	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4671	2.5382	2.9087	3.1370	2.4653	1.4704	2.0252	2.1157	3.4178	3.0384	2.7947	3.9947	4.0508	3.7005	2.6044	3.4052	2.1326	2.0580
C2	1.4671		1.5505	2.6054	3.3927	3.3561	2.4925	1.1004	1.1068	2.1576	2.1943	2.7132	3.5007	4.3827	3.7512	3.6919	4.3356	2.5853	3.3055
C3	2.5382	1.5505		1.5554	2.5980	3.2642	2.9868	2.1917	2.1949	1.1057	1.1059	2.1933	2.1771	3.5299	2.7670	3.7931	4.1908	2.8601	4.0426
C4	2.9087	2.6054	1.5554		1.5567	2.6285	3.1117	3.0416	3.5261	2.1965	2.1762	1.1048	1.1053	2.1832	2.1731	2.9559	3.5581	3.3356	4.1627
C5	3.1370	3.3927	2.5980	1.5567		1.5519	2.6055	4.0984	4.1667	3.5077	2.6753	2.1950	2.1687	1.1055	1.1081	2.1856	2.1801	2.8413	3.5470
C6	2.4653	3.3561	3.2642	2.6285	1.5519		1.5411	4.0977	4.0414	4.3302	3.3671	2.8438	3.5421	2.1702	2.1830	1.1044	1.1067	2.2060	2.1858
C7	1.4704	2.4925	2.9868	3.1117	2.6055	1.5411		3.3571	2.8827	4.0609	3.0284	3.3338	4.1656	3.5295	2.9425	2.1417	2.1713	1.1069	1.1010
H8	2.0252	1.1004	2.1917	3.0416	4.0984	4.0977	3.3571		1.7896	2.3786	3.0759	2.8014	3.8252	4.9611	4.6147	4.1824	5.1489	3.6324	4.0540
H9	2.1157	1.1068	2.1949	3.5261	4.1667	4.0414	2.8827	1.7896		2.6284	2.4049	3.7886	4.3451	5.2276	4.2938	4.5205	4.8831	2.6329	3.5360
H10	3.4178	2.1576	1.1057	2.1965	3.5077	4.3302	4.0609	2.3786	2.6284		1.7678	2.6843	2.3718	4.3025	3.6305	4.7769	5.2665	3.8974	5.0894
H11	3.0384	2.1943	1.1059	2.1762	2.6753	3.3671	3.0284	3.0759	2.4049	1.7678		3.0765	2.6390	3.6697	2.3916	4.1580	4.0765	2.5165	4.0701
H12	2.7947	2.7132	2.1933	1.1048	2.1950	2.8438	3.3338	2.8014	3.7886	2.6843	3.0765		1.7768	2.5755	3.0919	2.7477	3.8733	3.8527	4.2534
H13	3.9947	3.5007	2.1771	1.1053	2.1687	3.5421	4.1656	3.8252	4.3451	2.3718	2.6390	1.7768		2.4124	2.5259	3.8637	4.3394	4.2720	5.2275
H14	4.0508	4.3827	3.5299	2.1832	1.1055	2.1702	3.5295	4.9611	5.2276	4.3025	3.6697	2.5755	2.4124		1.7727	2.4556	2.5165	3.8706	4.3442
H15	3.7005	3.7512	2.7670	2.1731	1.1081	2.1830	2.9425	4.6147	4.2938	3.6305	2.3916	3.0919	2.5259	1.7727		3.0887	2.4531	2.7572	3.8821
H16	2.6044	3.6919	3.7931	2.9559	2.1856	1.1044	2.1417	4.1824	4.5205	4.7769	4.1580	2.7477	3.8637	2.4556	3.0887		1.7791	3.0831	2.5111
H17	3.4052	4.3356	4.1908	3.5581	2.1801	1.1067	2.1713	5.1489	4.8831	5.2665	4.0765	3.8733	4.3394	2.5165	2.4531	1.7791		2.5989	2.4570
H18	2.1326	2.5853	2.8601	3.3356	2.8413	2.2060	1.1069	3.6324	2.6329	3.8974	2.5165	3.8527	4.2720	3.8706	2.7572	3.0831	2.5989		1.7879
H19	2.0580	3.3055	4.0426	4.1627	3.5470	2.1858	1.1010	4.0540	3.5360	5.0894	4.0701	4.2534	5.2275	4.3442	3.8821	2.5111	2.4570	1.7879

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.494	O1	C2	H8	103.216
O1	C2	H9	109.779	O1	C7	C6	109.871
O1	C7	H18	110.886	O1	C7	H19	105.421
C2	O1	C7	116.100	C2	C3	C4	114.038
C2	C3	H10	107.464	C2	C3	H11	110.266
C3	C2	H8	110.386	C3	C2	H9	110.267
C3	C4	C5	113.191	C3	C4	H12	109.915
C3	C4	H13	108.634	C4	C3	H10	110.115
C4	C3	H11	108.535	C4	C5	C6	115.462
C4	C5	H14	109.004	C4	C5	H15	108.089
C5	C4	H12	109.958	C5	C4	H13	107.907
C5	C6	C7	114.783	C5	C6	H16	109.584
C5	C6	H17	109.026	C6	C5	H14	108.333
C6	C5	H15	109.171	C6	C7	H18	111.782
C6	C7	H19	110.536	C7	C6	H16	106.943
C7	C6	H17	109.078	H8	C2	H9	108.353
H10	C3	H11	106.132	H12	C4	H13	107.019
H14	C5	H15	106.414	H16	C6	H17	107.152
H18	C7	H19	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)