CCCBDB calculation results Page

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

Energy calculated at MP2/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.408754
Energy at 298.15K
HF Energy	-309.146793
Nuclear repulsion energy	336.813879

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 MP2/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	2954	48.60
2	A	3121	2944	48.17
3	A	3118	2941	3.11
4	A	3114	2937	48.15
5	A	3107	2931	10.09
6	A	3102	2926	32.24
7	A	3063	2890	25.55
8	A	3062	2888	25.29
9	A	3057	2884	23.26
10	A	3045	2873	22.48
11	A	3038	2866	33.92
12	A	3023	2852	68.24
13	A	1527	1440	6.21
14	A	1519	1433	3.36
15	A	1504	1419	7.04
16	A	1498	1413	5.89
17	A	1493	1409	4.62
18	A	1480	1396	3.36
19	A	1421	1341	4.03
20	A	1407	1327	6.42
21	A	1401	1322	2.82
22	A	1392	1313	1.33
23	A	1384	1306	0.29
24	A	1366	1289	0.22
25	A	1334	1258	4.19
26	A	1323	1248	10.98
27	A	1294	1221	5.22
28	A	1277	1205	17.18
29	A	1247	1177	1.86
30	A	1209	1141	8.25
31	A	1188	1121	86.59
32	A	1145	1080	16.60
33	A	1135	1071	5.84
34	A	1064	1004	7.53
35	A	1040	981	4.63
36	A	1032	973	15.65
37	A	996	940	8.82
38	A	916	864	2.92
39	A	914	862	0.91
40	A	873	823	2.14
41	A	838	790	4.00
42	A	824	778	6.92
43	A	771	727	0.99
44	A	566	534	5.79
45	A	505	477	2.10
46	A	422	398	1.50
47	A	357	337	0.61
48	A	323	305	0.11
49	A	270	255	2.13
50	A	196	185	1.99
51	A	156	147	2.82

Unscaled Zero Point Vibrational Energy (zpe) 38792.1 cm^-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 36596.5 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 MP2/6-311+G(3df,2p)

A	B	C
0.11283	0.10129	0.06152

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

Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.179	-0.501
C2	-1.695	-0.193	-0.040
C3	-1.037	1.106	0.424
C4	0.197	1.498	-0.390
C5	1.471	0.824	0.123
C6	1.538	-0.683	-0.100
C7	0.304	-1.443	0.360
H8	-2.342	0.005	-0.896
H9	-2.320	-0.601	0.765
H10	-1.798	1.888	0.369
H11	-0.754	1.035	1.477
H12	0.042	1.257	-1.446
H13	0.334	2.579	-0.327
H14	2.341	1.286	-0.349
H15	1.556	1.034	1.195
H16	1.662	-0.896	-1.164
H17	2.416	-1.087	0.412
H18	0.049	-1.205	1.400
H19	0.489	-2.517	0.305

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4151	2.4773	2.8556	3.0862	2.4151	1.4181	1.9902	2.0668	3.3432	2.9694	2.7426	3.9270	3.9897	3.6452	2.5571	3.3361	2.0785	2.0197
C2	1.4151		1.5280	2.5615	3.3300	3.2706	2.3916	1.0902	1.0973	2.1229	2.1671	2.6637	3.4472	4.3105	3.6883	3.6096	4.2316	2.4781	3.2083
C3	2.4773	1.5280		1.5297	2.5420	3.1786	2.8807	2.1572	2.1618	1.0928	1.0929	2.1640	2.1482	3.4708	2.7064	3.7168	4.0906	2.7336	3.9330
C4	2.8556	2.5615	1.5297		1.5299	2.5762	3.0369	2.9876	3.4744	2.1702	2.1462	1.0934	1.0920	2.1554	2.1389	2.9111	3.5000	3.2454	4.0848
C5	3.0862	3.3300	2.5420	1.5299		1.5251	2.5616	4.0305	4.1004	3.4469	2.6132	2.1660	2.1392	1.0927	1.0952	2.1573	2.1520	2.7880	3.4875
C6	2.4151	3.2706	3.1786	2.5762	1.5251		1.5207	4.0193	3.9538	4.2376	3.2693	2.7951	3.4846	2.1414	2.1505	1.0928	1.0940	2.1767	2.1511
C7	1.4181	2.3916	2.8807	3.0369	2.5616	1.5207		3.2667	2.7846	3.9388	2.9166	3.2590	4.0808	3.4794	2.8988	2.1138	2.1425	1.0963	1.0912
H8	1.9902	1.0902	2.1572	2.9876	4.0305	4.0193	3.2667		1.7678	2.3319	3.0350	2.7475	3.7555	4.8857	4.5409	4.1122	5.0532	3.5281	3.9768
H9	2.0668	1.0973	2.1618	3.4744	4.1004	3.9538	2.7846	1.7678		2.5734	2.3738	3.7301	4.2831	5.1506	4.2286	4.4339	4.7732	2.5254	3.4310
H10	3.3432	2.1229	1.0928	2.1702	3.4469	4.2376	3.9388	2.3319	2.5734		1.7457	2.6602	2.3469	4.2446	3.5587	4.6982	5.1588	3.7474	4.9638
H11	2.9694	2.1671	1.0929	2.1462	2.6132	3.2693	2.9166	3.0350	2.3738	1.7457		3.0374	2.6123	3.6029	2.3273	4.0671	3.9603	2.3810	3.9416
H12	2.7426	2.6637	2.1640	1.0934	2.1660	2.7951	3.2590	2.7475	3.7301	2.6602	3.0374		1.7561	2.5480	3.0520	2.7091	3.8190	3.7629	4.1842
H13	3.9270	3.4472	2.1482	1.0920	2.1392	3.4846	4.0808	3.7555	4.2831	2.3469	2.6123	1.7561		2.3883	2.4896	3.8133	4.2809	4.1697	5.1376
H14	3.9897	4.3105	3.4708	2.1554	1.0927	2.1414	3.4794	4.8857	5.1506	4.2446	3.6029	2.5480	2.3883		1.7504	2.4267	2.4939	3.8110	4.2806
H15	3.6452	3.6883	2.7064	2.1389	1.0952	2.1505	2.8988	4.5409	4.2286	3.5587	2.3273	3.0520	2.4896	1.7504		3.0500	2.4193	2.7075	3.8135
H16	2.5571	3.6096	3.7168	2.9111	2.1573	1.0928	2.1138	4.1122	4.4339	4.6982	4.0671	2.7091	3.8133	2.4267	3.0500		1.7581	3.0449	2.4820
H17	3.3361	4.2316	4.0906	3.5000	2.1520	1.0940	2.1425	5.0532	4.7732	5.1588	3.9603	3.8190	4.2809	2.4939	2.4193	1.7581		2.5673	2.4014
H18	2.0785	2.4781	2.7336	3.2454	2.7880	2.1767	1.0963	3.5281	2.5254	3.7474	2.3810	3.7629	4.1697	3.8110	2.7075	3.0449	2.5673		1.7645
H19	2.0197	3.2083	3.9330	4.0848	3.4875	2.1511	1.0912	3.9768	3.4310	4.9638	3.9416	4.1842	5.1376	4.2806	3.8135	2.4820	2.4014	1.7645

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.594	O1	C2	H8	104.447
O1	C2	H9	110.061	O1	C7	C6	110.480
O1	C7	H18	110.860	O1	C7	H19	106.470
C2	O1	C7	115.157	C2	C3	C4	113.796
C2	C3	H10	107.023	C2	C3	H11	110.445
C3	C2	H8	109.832	C3	C2	H9	109.773
C3	C4	C5	112.366	C3	C4	H12	110.060
C3	C4	H13	108.905	C4	C3	H10	110.592
C4	C3	H11	108.695	C4	C5	C6	114.968
C4	C5	H14	109.413	C4	C5	H15	107.984
C5	C4	H12	110.203	C5	C4	H13	108.190
C5	C6	C7	114.491	C5	C6	H16	109.883
C5	C6	H17	109.397	C6	C5	H14	108.649
C6	C5	H15	109.206	C6	C7	H18	111.528
C6	C7	H19	109.791	C7	C6	H16	106.814
C7	C6	H17	108.957	H8	C2	H9	107.829
H10	C3	H11	106.007	H12	C4	H13	106.941
H14	C5	H15	106.271	H16	C6	H17	107.018
H18	C7	H19	107.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)