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	-309.631615
Energy at 298.15K
HF Energy	-308.906030
Nuclear repulsion energy	330.504481

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	3113	3113	48.36
2	A	3102	3102	48.15
3	A	3088	3088	66.98
4	A	3082	3082	18.51
5	A	3069	3069	33.08
6	A	3062	3062	43.74
7	A	3039	3039	25.66
8	A	3034	3034	35.18
9	A	3032	3032	50.46
10	A	3019	3019	16.14
11	A	3016	3016	48.45
12	A	3014	3014	20.31
13	A	1578	1578	9.58
14	A	1568	1568	2.20
15	A	1561	1561	0.92
16	A	1560	1560	4.15
17	A	1557	1557	2.36
18	A	1548	1548	3.67
19	A	1452	1452	1.57
20	A	1441	1441	6.74
21	A	1438	1438	0.56
22	A	1426	1426	0.61
23	A	1420	1420	1.95
24	A	1415	1415	8.05
25	A	1340	1340	2.87
26	A	1338	1338	0.90
27	A	1308	1308	0.94
28	A	1288	1288	12.37
29	A	1273	1273	1.26
30	A	1236	1236	3.62
31	A	1192	1192	31.30
32	A	1148	1148	13.87
33	A	1137	1137	31.93
34	A	1072	1072	1.29
35	A	1061	1061	15.55
36	A	1024	1024	10.82
37	A	1007	1007	17.87
38	A	929	929	0.19
39	A	914	914	4.27
40	A	861	861	1.51
41	A	850	850	2.15
42	A	817	817	7.29
43	A	762	762	1.98
44	A	563	563	8.41
45	A	513	513	2.68
46	A	415	415	2.45
47	A	356	356	1.33
48	A	323	323	0.27
49	A	273	273	4.42
50	A	191	191	3.63
51	A	141	141	4.42

Unscaled Zero Point Vibrational Energy (zpe) 38983.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38983.9 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 MP3=FULL/6-31G

A	B	C
0.10827	0.09760	0.05900

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	-0.696	-1.268	-0.505
C2	-1.717	-0.332	-0.034
C3	-1.165	1.041	0.424
C4	0.061	1.532	-0.393
C5	1.411	0.961	0.128
C6	1.626	-0.556	-0.106
C7	0.468	-1.451	0.370
H8	-2.369	-0.208	-0.910
H9	-2.307	-0.797	0.776
H10	-1.989	1.770	0.350
H11	-0.883	1.002	1.490
H12	-0.070	1.277	-1.457
H13	0.111	2.632	-0.327
H14	2.241	1.507	-0.351
H15	1.478	1.174	1.211
H16	1.758	-0.749	-1.183
H17	2.556	-0.869	0.399
H18	0.203	-1.252	1.424
H19	0.739	-2.512	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4637	2.5328	2.9035	3.1318	2.4609	1.4670	2.0219	2.1113	3.4114	3.0283	2.7887	3.9869	4.0436	3.6924	2.5983	3.3986	2.1281	2.0544
C2	1.4637		1.5487	2.6015	3.3887	3.3514	2.4882	1.0980	1.1045	2.1543	2.1908	2.7067	3.4946	4.3760	3.7455	3.6840	4.3290	2.5811	3.2993
C3	2.5328	1.5487		1.5537	2.5942	3.2588	2.9799	2.1878	2.1914	1.1031	1.1036	2.1898	2.1739	3.5242	2.7610	3.7855	4.1831	2.8509	4.0335
C4	2.9035	2.6015	1.5537		1.5549	2.6251	3.1066	3.0336	3.5211	2.1935	2.1726	1.1024	1.1027	2.1799	2.1692	2.9507	3.5526	3.3277	4.1559
C5	3.1318	3.3887	2.5942	1.5549		1.5501	2.6019	4.0901	4.1629	3.5017	2.6686	2.1914	2.1653	1.1029	1.1057	2.1822	2.1767	2.8350	3.5413
C6	2.4609	3.3514	3.2588	2.6251	1.5501		1.5396	4.0896	4.0373	4.3228	3.3573	2.8388	3.5366	2.1669	2.1792	1.1020	1.1041	2.2022	2.1826
C7	1.4670	2.4882	2.9799	3.1066	2.6019	1.5396		3.3510	2.8792	4.0517	3.0165	3.3273	4.1580	3.5241	2.9364	2.1381	2.1683	1.1049	1.0986
H8	2.0219	1.0980	2.1878	3.0336	4.0901	4.0896	3.3510		1.7862	2.3759	3.0709	2.7912	3.8150	4.9501	4.6048	4.1713	5.1388	3.6264	4.0475
H9	2.1113	1.1045	2.1914	3.5211	4.1629	4.0373	2.8792	1.7862		2.6217	2.4025	3.7801	4.3379	5.2209	4.2893	4.5123	4.8779	2.6318	3.5303
H10	3.4114	2.1543	1.1031	2.1935	3.5017	4.3228	4.0517	2.3759	2.6217		1.7647	2.6817	2.3684	4.2954	3.6215	4.7682	5.2565	3.8851	5.0781
H11	3.0283	2.1908	1.1036	2.1726	2.6686	3.3573	3.0165	3.0709	2.4025	1.7647		3.0701	2.6363	3.6615	2.3841	4.1459	4.0650	2.5029	4.0553
H12	2.7887	2.7067	2.1898	1.1024	2.1914	2.8388	3.3273	2.7912	3.7801	2.6817	3.0701		1.7736	2.5718	3.0857	2.7420	3.8662	3.8432	4.2460
H13	3.9869	3.4946	2.1739	1.1027	2.1653	3.5366	4.1580	3.8150	4.3379	2.3684	2.6363	1.7736		2.4088	2.5217	3.8568	4.3323	4.2616	5.2180
H14	4.0436	4.3760	3.5242	2.1799	1.1029	2.1669	3.5241	4.9501	5.2209	4.2954	3.6615	2.5718	2.4088		1.7696	2.4524	2.5124	3.8623	4.3373
H15	3.6924	3.7455	2.7610	2.1692	1.1057	2.1792	2.9364	4.6048	4.2893	3.6215	2.3841	3.0857	2.5217	1.7696		3.0830	2.4493	2.7492	3.8735
H16	2.5983	3.6840	3.7855	2.9507	2.1822	1.1020	2.1381	4.1713	4.5123	4.7682	4.1459	2.7420	3.8568	2.4524	3.0830		1.7759	3.0770	2.5080
H17	3.3986	4.3290	4.1831	3.5526	2.1767	1.1041	2.1683	5.1388	4.8779	5.2565	4.0650	3.8662	4.3323	2.5124	2.4493	1.7759		2.5949	2.4527
H18	2.1281	2.5811	2.8509	3.3277	2.8350	2.2022	1.1049	3.6264	2.6318	3.8851	2.5029	3.8432	4.2616	3.8623	2.7492	3.0770	2.5949		1.7845
H19	2.0544	3.2993	4.0335	4.1559	3.5413	2.1826	1.0986	4.0475	3.5303	5.0781	4.0553	4.2460	5.2180	4.3373	3.8735	2.5080	2.4527	1.7845

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.417	O1	C2	H8	103.315
O1	C2	H9	109.805	O1	C7	C6	109.846
O1	C7	H18	110.893	O1	C7	H19	105.508
C2	O1	C7	116.214	C2	C3	C4	113.971
C2	C3	H10	107.472	C2	C3	H11	110.250
C3	C2	H8	110.343	C3	C2	H9	110.243
C3	C4	C5	113.134	C3	C4	H12	109.898
C3	C4	H13	108.656	C4	C3	H10	110.155
C4	C3	H11	108.508	C4	C5	C6	115.437
C4	C5	H14	109.020	C4	C5	H15	108.043
C5	C4	H12	109.942	C5	C4	H13	107.911
C5	C6	C7	114.732	C5	C6	H16	109.583
C5	C6	H17	109.031	C6	C5	H14	108.347
C6	C5	H15	109.139	C6	C7	H18	111.714
C6	C7	H19	110.530	C7	C6	H16	106.906
C7	C6	H17	109.096	H8	C2	H9	108.385
H10	C3	H11	106.207	H12	C4	H13	107.093
H14	C5	H15	106.497	H16	C6	H17	107.226
H18	C7	H19	108.159

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)