CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-309.575876
Energy at 298.15K
HF Energy	-308.905301
Nuclear repulsion energy	330.251037

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	2999	44.89
2	A	3121	2987	46.32
3	A	3106	2972	61.70
4	A	3100	2966	15.56
5	A	3085	2952	29.64
6	A	3078	2945	37.46
7	A	3050	2918	27.71
8	A	3044	2912	42.99
9	A	3042	2911	53.87
10	A	3032	2901	15.96
11	A	3028	2897	47.32
12	A	3026	2895	24.30
13	A	1580	1512	9.55
14	A	1571	1503	1.63
15	A	1563	1495	3.80
16	A	1563	1495	0.79
17	A	1560	1493	2.02
18	A	1551	1484	3.57
19	A	1450	1387	1.82
20	A	1441	1378	5.82
21	A	1436	1374	0.63
22	A	1425	1363	0.41
23	A	1417	1356	1.01
24	A	1413	1352	9.74
25	A	1342	1284	2.65
26	A	1338	1280	0.44
27	A	1306	1249	0.38
28	A	1286	1230	8.58
29	A	1268	1213	0.90
30	A	1235	1181	2.94
31	A	1185	1134	18.40
32	A	1148	1099	5.45
33	A	1122	1073	37.41
34	A	1074	1027	0.92
35	A	1060	1014	20.65
36	A	1016	972	11.18
37	A	996	953	32.02
38	A	931	890	0.77
39	A	913	873	3.53
40	A	860	823	1.90
41	A	849	812	1.71
42	A	806	771	7.10
43	A	754	721	2.99
44	A	557	533	8.18
45	A	512	490	2.61
46	A	413	395	2.27
47	A	354	339	1.35
48	A	323	309	0.29
49	A	272	260	4.20
50	A	191	183	3.62
51	A	142	136	4.23

Unscaled Zero Point Vibrational Energy (zpe) 39032.2 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 37346.0 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 MP2/6-31G

A	B	C
0.10811	0.09743	0.05897

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.689	-1.278	-0.512
C2	-1.719	-0.338	-0.029
C3	-1.170	1.035	0.425
C4	0.050	1.530	-0.396
C5	1.403	0.970	0.126
C6	1.630	-0.544	-0.103
C7	0.482	-1.448	0.374
H8	-2.372	-0.221	-0.902
H9	-2.299	-0.808	0.783
H10	-1.997	1.761	0.354
H11	-0.885	0.999	1.490
H12	-0.080	1.268	-1.458
H13	0.093	2.629	-0.336
H14	2.229	1.521	-0.354
H15	1.469	1.187	1.207
H16	1.765	-0.739	-1.179
H17	2.563	-0.849	0.402
H18	0.211	-1.247	1.425
H19	0.758	-2.506	0.285

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4752	2.5415	2.9055	3.1365	2.4666	1.4786	2.0252	2.1191	3.4197	3.0380	2.7827	3.9885	4.0462	3.6998	2.5993	3.4052	2.1364	2.0591
C2	1.4752		1.5467	2.5985	3.3881	3.3559	2.4974	1.0967	1.1035	2.1518	2.1887	2.7022	3.4903	4.3751	3.7435	3.6901	4.3333	2.5815	3.3068
C3	2.5415	1.5467		1.5523	2.5913	3.2580	2.9826	2.1871	2.1902	1.1027	1.1025	2.1882	2.1724	3.5207	2.7563	3.7862	4.1813	2.8484	4.0346
C4	2.9055	2.5985	1.5523		1.5537	2.6233	3.1056	3.0311	3.5176	2.1924	2.1707	1.1015	1.1021	2.1785	2.1673	2.9495	3.5503	3.3245	4.1536
C5	3.1365	3.3881	2.5913	1.5537		1.5485	2.5995	4.0895	4.1589	3.4979	2.6635	2.1899	2.1635	1.1024	1.1048	2.1806	2.1749	2.8331	3.5393
C6	2.4666	3.3559	3.2580	2.6233	1.5485		1.5373	4.0938	4.0364	4.3218	3.3531	2.8359	3.5337	2.1647	2.1775	1.1010	1.1038	2.2012	2.1818
C7	1.4786	2.4974	2.9826	3.1056	2.5995	1.5373		3.3585	2.8826	4.0549	3.0163	3.3236	4.1569	3.5208	2.9346	2.1354	2.1656	1.1037	1.0975
H8	2.0252	1.0967	2.1871	3.0311	4.0895	4.0938	3.3585		1.7865	2.3760	3.0694	2.7882	3.8104	4.9496	4.6023	4.1783	5.1427	3.6250	4.0536
H9	2.1191	1.1035	2.1902	3.5176	4.1589	4.0364	2.8826	1.7865		2.6220	2.4006	3.7750	4.3347	5.2167	4.2841	4.5131	4.8767	2.6273	3.5327
H10	3.4197	2.1518	1.1027	2.1924	3.4979	4.3218	4.0549	2.3760	2.6220		1.7632	2.6827	2.3661	4.2909	3.6147	4.7697	5.2538	3.8821	5.0800
H11	3.0380	2.1887	1.1025	2.1707	2.6635	3.3531	3.0163	3.0694	2.4006	1.7632		3.0670	2.6362	3.6557	2.3776	4.1426	4.0596	2.4996	4.0542
H12	2.7827	2.7022	2.1882	1.1015	2.1899	2.8359	3.3236	2.7882	3.7750	2.6827	3.0670		1.7725	2.5717	3.0832	2.7405	3.8632	3.8365	4.2405
H13	3.9885	3.4903	2.1724	1.1021	2.1635	3.5337	4.1569	3.8104	4.3347	2.3661	2.6362	1.7725		2.4058	2.5204	3.8537	4.3290	4.2595	5.2155
H14	4.0462	4.3751	3.5207	2.1785	1.1024	2.1647	3.5208	4.9496	5.2167	4.2909	3.6557	2.5717	2.4058		1.7679	2.4503	2.5098	3.8600	4.3346
H15	3.6998	3.7435	2.7563	2.1673	1.1048	2.1775	2.9346	4.6023	4.2841	3.6147	2.3776	3.0832	2.5204	1.7679		3.0807	2.4475	2.7490	3.8727
H16	2.5993	3.6901	3.7862	2.9495	2.1806	1.1010	2.1354	4.1783	4.5131	4.7697	4.1426	2.7405	3.8537	2.4503	3.0807		1.7743	3.0746	2.5054
H17	3.4052	4.3333	4.1813	3.5503	2.1749	1.1038	2.1656	5.1427	4.8767	5.2538	4.0596	3.8632	4.3290	2.5098	2.4475	1.7743		2.5956	2.4530
H18	2.1364	2.5815	2.8484	3.3245	2.8331	2.2012	1.1037	3.6250	2.6273	3.8821	2.4996	3.8365	4.2595	3.8600	2.7490	3.0746	2.5956		1.7848
H19	2.0591	3.3068	4.0346	4.1536	3.5393	2.1818	1.0975	4.0536	3.5327	5.0800	4.0542	4.2405	5.2155	4.3346	3.8727	2.5054	2.4530	1.7848

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.473	O1	C2	H8	102.902
O1	C2	H9	109.684	O1	C7	C6	109.732
O1	C7	H18	110.813	O1	C7	H19	105.165
C2	O1	C7	115.449	C2	C3	C4	113.963
C2	C3	H10	107.436	C2	C3	H11	110.286
C3	C2	H8	110.505	C3	C2	H9	110.347
C3	C4	C5	113.086	C3	C4	H12	109.927
C3	C4	H13	108.664	C4	C3	H10	110.185
C4	C3	H11	108.513	C4	C5	C6	115.478
C4	C5	H14	109.027	C4	C5	H15	108.033
C5	C4	H12	109.963	C5	C4	H13	107.894
C5	C6	C7	114.794	C5	C6	H16	109.619
C5	C6	H17	109.023	C6	C5	H14	108.320
C6	C5	H15	109.168	C6	C7	H18	111.866
C6	C7	H19	110.696	C7	C6	H16	106.901
C7	C6	H17	109.059	H8	C2	H9	108.578
H10	C3	H11	106.177	H12	C4	H13	107.102
H14	C5	H15	106.449	H16	C6	H17	107.171
H18	C7	H19	108.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)