CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-310.089199
Energy at 298.15K
HF Energy	-309.042819
Nuclear repulsion energy	335.661770

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2959	64.96
2	A	3145	2951	56.20
3	A	3141	2947	2.39
4	A	3136	2943	56.95
5	A	3128	2935	21.17
6	A	3124	2931	33.52
7	A	3097	2905	13.32
8	A	3092	2901	27.27
9	A	3090	2900	32.67
10	A	3076	2887	19.18
11	A	3069	2880	30.92
12	A	3055	2866	60.43
13	A	1581	1484	6.23
14	A	1570	1473	2.45
15	A	1561	1465	4.23
16	A	1557	1461	4.73
17	A	1552	1456	4.32
18	A	1540	1445	2.87
19	A	1470	1379	5.36
20	A	1453	1363	4.32
21	A	1452	1363	8.27
22	A	1444	1355	6.43
23	A	1434	1345	1.57
24	A	1406	1319	0.29
25	A	1366	1282	3.45
26	A	1356	1272	14.50
27	A	1330	1247	3.76
28	A	1312	1231	24.43
29	A	1285	1206	2.46
30	A	1249	1172	7.87
31	A	1232	1156	81.34
32	A	1180	1108	14.59
33	A	1160	1088	3.22
34	A	1086	1019	5.45
35	A	1068	1003	7.38
36	A	1061	995	11.65
37	A	1025	962	7.33
38	A	938	880	3.25
39	A	936	878	0.98
40	A	891	836	2.64
41	A	864	811	3.75
42	A	842	790	5.54
43	A	788	739	0.98
44	A	580	544	6.55
45	A	522	490	2.43
46	A	430	404	1.90
47	A	368	345	0.85
48	A	331	310	0.12
49	A	278	261	2.85
50	A	199	187	2.61
51	A	157	147	2.82

Unscaled Zero Point Vibrational Energy (zpe) 39579.1 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 37137.1 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 MP3=FULL/6-31G*

A	B	C
0.11178	0.10084	0.06102

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.752	-1.200	-0.504
C2	-1.691	-0.249	-0.034
C3	-1.084	1.083	0.418
C4	0.149	1.509	-0.388
C5	1.447	0.871	0.124
C6	1.565	-0.639	-0.095
C7	0.352	-1.445	0.357
H8	-2.355	-0.083	-0.888
H9	-2.296	-0.680	0.778
H10	-1.871	1.845	0.344
H11	-0.811	1.038	1.480
H12	0.005	1.271	-1.449
H13	0.257	2.598	-0.320
H14	2.303	1.360	-0.355
H15	1.533	1.087	1.198
H16	1.703	-0.848	-1.162
H17	2.459	-1.012	0.422
H18	0.093	-1.233	1.404
H19	0.570	-2.516	0.284

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4174	2.4855	2.8573	3.0850	2.4182	1.4212	1.9917	2.0742	3.3534	2.9916	2.7516	3.9339	3.9889	3.6541	2.5655	3.3469	2.0872	2.0245
C2	1.4174		1.5322	2.5690	3.3352	3.2795	2.3997	1.0941	1.1011	2.1350	2.1730	2.6806	3.4608	4.3182	3.7011	3.6264	4.2441	2.4939	3.2177
C3	2.4855	1.5322		1.5335	2.5569	3.2011	2.9086	2.1634	2.1699	1.0969	1.0972	2.1695	2.1531	3.4858	2.7309	3.7413	4.1164	2.7793	3.9636
C4	2.8573	2.5690	1.5335		1.5341	2.5891	3.0528	3.0087	3.4828	2.1744	2.1521	1.0968	1.0963	2.1598	2.1467	2.9274	3.5135	3.2762	4.1019
C5	3.0850	3.3352	2.5569	1.5341		1.5302	2.5717	4.0479	4.1040	3.4644	2.6386	2.1713	2.1439	1.0968	1.0990	2.1622	2.1580	2.8104	3.5017
C6	2.4182	3.2795	3.2011	2.5891	1.5302		1.5240	4.0374	3.9586	4.2618	3.3067	2.8134	3.4984	2.1470	2.1574	1.0964	1.0981	2.1832	2.1573
C7	1.4212	2.3997	2.9086	3.0528	2.5717	1.5240		3.2762	2.7890	3.9703	2.9628	3.2796	4.0999	3.4900	2.9180	2.1183	2.1517	1.0998	1.0953
H8	1.9917	1.0941	2.1634	3.0087	4.0479	4.0374	3.2762		1.7710	2.3383	3.0406	2.7774	3.7850	4.9056	4.5646	4.1385	5.0746	3.5451	3.9811
H9	2.0742	1.1011	2.1699	3.4828	4.1040	3.9586	2.7890	1.7710		2.5968	2.3768	3.7497	4.2973	5.1578	4.2383	4.4484	4.7802	2.5309	3.4398
H10	3.3534	2.1350	1.0969	2.1744	3.4644	4.2618	3.9703	2.3383	2.5968		1.7503	2.6574	2.3524	4.2600	3.5898	4.7214	5.1876	3.8015	4.9975
H11	2.9916	2.1730	1.0972	2.1521	2.6386	3.3067	2.9628	3.0406	2.3768	1.7503		3.0490	2.6101	3.6289	2.3611	4.1056	4.0015	2.4453	3.9957
H12	2.7516	2.6806	2.1695	1.0968	2.1713	2.8134	3.2796	2.7774	3.7497	2.6574	3.0490		1.7600	2.5474	3.0621	2.7307	3.8385	3.7971	4.2025
H13	3.9339	3.4608	2.1531	1.0963	2.1439	3.4984	4.0999	3.7850	4.2973	2.3524	2.6101	1.7600		2.3923	2.4930	3.8307	4.2929	4.2043	5.1585
H14	3.9889	4.3182	3.4858	2.1598	1.0968	2.1470	3.4900	4.9056	5.1578	4.2600	3.6289	2.5474	2.3923		1.7551	2.4265	2.5005	3.8349	4.2934
H15	3.6541	3.7011	2.7309	2.1467	1.0990	2.1574	2.9180	4.5646	4.2383	3.5898	2.3611	3.0621	2.4930	1.7551		3.0573	2.4223	2.7390	3.8401
H16	2.5655	3.6264	3.7413	2.9274	2.1622	1.0964	2.1183	4.1385	4.4484	4.7214	4.1056	2.7307	3.8307	2.4265	3.0573		1.7628	3.0541	2.4810
H17	3.3469	4.2441	4.1164	3.5135	2.1580	1.0981	2.1517	5.0746	4.7802	5.1876	4.0015	3.8385	4.2929	2.5005	2.4223	1.7628		2.5717	2.4184
H18	2.0872	2.4939	2.7793	3.2762	2.8104	2.1832	1.0998	3.5451	2.5309	3.8015	2.4453	3.7971	4.2043	3.8349	2.7390	3.0541	2.5717		1.7687
H19	2.0245	3.2177	3.9636	4.1019	3.5017	2.1573	1.0953	3.9811	3.4398	4.9975	3.9957	4.2025	5.1585	4.2934	3.8401	2.4810	2.4184	1.7687

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.788	O1	C2	H8	104.193
O1	C2	H9	110.255	O1	C7	C6	110.334
O1	C7	H18	111.132	O1	C7	H19	106.404
C2	O1	C7	115.426	C2	C3	C4	113.853
C2	C3	H10	107.436	C2	C3	H11	110.375
C3	C2	H8	109.796	C3	C2	H9	109.895
C3	C4	C5	112.921	C3	C4	H12	110.026
C3	C4	H13	108.779	C4	C3	H10	110.407
C4	C3	H11	108.647	C4	C5	C6	115.325
C4	C5	H14	109.233	C4	C5	H15	108.088
C5	C4	H12	110.124	C5	C4	H13	108.031
C5	C6	C7	114.708	C5	C6	H16	109.706
C5	C6	H17	109.281	C6	C5	H14	108.505
C6	C5	H15	109.178	C6	C7	H18	111.607
C6	C7	H19	109.819	C7	C6	H16	106.738
C7	C6	H17	109.214	H8	C2	H9	107.554
H10	C3	H11	105.823	H12	C4	H13	106.741
H14	C5	H15	106.125	H16	C6	H17	106.893
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: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)