CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-309.586030
Energy at 298.15K
HF Energy	-308.944652
Nuclear repulsion energy	327.607749

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3007	50.58
2	A	3116	3001	51.23
3	A	3094	2980	76.94
4	A	3089	2975	34.70
5	A	3077	2964	30.29
6	A	3069	2956	44.35
7	A	3035	2923	26.05
8	A	3028	2916	79.86
9	A	3024	2912	75.74
10	A	3017	2906	18.42
11	A	3011	2900	50.23
12	A	3009	2898	34.56
13	A	1544	1487	11.70
14	A	1531	1474	2.37
15	A	1525	1469	3.52
16	A	1520	1464	6.06
17	A	1518	1462	3.13
18	A	1503	1447	5.38
19	A	1431	1379	1.17
20	A	1426	1374	1.32
21	A	1417	1365	1.57
22	A	1406	1354	1.29
23	A	1401	1350	0.69
24	A	1390	1339	8.13
25	A	1318	1269	3.76
26	A	1312	1263	0.53
27	A	1283	1236	1.16
28	A	1261	1215	8.47
29	A	1246	1200	0.73
30	A	1211	1167	3.45
31	A	1169	1126	17.07
32	A	1132	1090	6.12
33	A	1106	1065	39.73
34	A	1055	1016	1.42
35	A	1046	1008	18.42
36	A	997	960	13.81
37	A	981	945	31.91
38	A	917	883	1.37
39	A	898	865	2.56
40	A	842	811	1.26
41	A	838	807	0.87
42	A	790	760	10.00
43	A	734	707	3.22
44	A	545	525	8.07
45	A	504	485	2.90
46	A	404	389	2.40
47	A	346	333	1.22
48	A	312	300	0.31
49	A	265	255	4.20
50	A	184	177	2.76
51	A	135	130	5.94

Unscaled Zero Point Vibrational Energy (zpe) 38565.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37142.3 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/LANL2DZ

A	B	C
0.10659	0.09561	0.05803

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.744	-1.272	-0.508
C2	-1.749	-0.280	-0.039
C3	-1.136	1.077	0.437
C4	0.105	1.539	-0.401
C5	1.452	0.934	0.128
C6	1.624	-0.601	-0.114
C7	0.435	-1.469	0.385
H8	-2.378	-0.128	-0.932
H9	-2.362	-0.731	0.767
H10	-1.943	1.836	0.373
H11	-0.841	1.012	1.503
H12	-0.037	1.267	-1.466
H13	0.181	2.643	-0.340
H14	2.297	1.457	-0.362
H15	1.523	1.144	1.216
H16	1.733	-0.797	-1.198
H17	2.553	-0.943	0.389
H18	0.168	-1.242	1.438
H19	0.674	-2.542	0.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4883	2.5625	2.9387	3.1768	2.4925	1.4918	2.0392	2.1300	3.4457	3.0450	2.8042	4.0262	4.0889	3.7352	2.6151	3.4327	2.1492	2.0680
C2	1.4883		1.5626	2.6219	3.4266	3.3888	2.5220	1.1024	1.1093	2.1638	2.2069	2.7123	3.5146	4.4147	3.7823	3.7062	4.3737	2.6042	3.3322
C3	2.5625	1.5626		1.5675	2.6102	3.2772	2.9918	2.2062	2.2093	1.1089	1.1082	2.2058	2.1884	3.5458	2.7718	3.7977	4.2065	2.8427	4.0490
C4	2.9387	2.6219	1.5675		1.5684	2.6405	3.1263	3.0375	3.5504	2.2090	2.1907	1.1079	1.1079	2.1943	2.1870	2.9575	3.5747	3.3348	4.1802
C5	3.1768	3.4266	2.6102	1.5684		1.5639	2.6215	4.1130	4.2101	3.5204	2.6744	2.2059	2.1801	1.1085	1.1108	2.1991	2.1918	2.8457	3.5664
C6	2.4925	3.3888	3.2772	2.6405	1.5639		1.5542	4.1120	4.0843	4.3471	3.3605	2.8418	3.5578	2.1799	2.1972	1.1072	1.1102	2.2222	2.2005
C7	1.4918	2.5220	2.9918	3.1263	2.6215	1.5542		3.3825	2.9173	4.0706	3.0049	3.3362	4.1823	3.5478	2.9500	2.1550	2.1828	1.1093	1.1032
H8	2.0392	1.1024	2.2062	3.0375	4.1130	4.1120	3.3825		1.8026	2.3978	3.0969	2.7772	3.8180	4.9695	4.6314	4.1740	5.1695	3.6520	4.0815
H9	2.1300	1.1093	2.2093	3.5504	4.2101	4.0843	2.9173	1.8026		2.6308	2.4278	3.7927	4.3674	5.2700	4.3372	4.5430	4.9343	2.6668	3.5655
H10	3.4457	2.1638	1.1089	2.2090	3.5204	4.3471	4.0706	2.3978	2.6308		1.7802	2.7087	2.3807	4.3197	3.6328	4.7869	5.2851	3.8808	5.1007
H11	3.0450	2.2069	1.1082	2.1907	2.6744	3.3605	3.0049	3.0969	2.4278	1.7802		3.0864	2.6643	3.6775	2.3847	4.1470	4.0722	2.4702	4.0462
H12	2.8042	2.7123	2.2058	1.1079	2.2059	2.8418	3.3362	2.7772	3.7927	2.7087	3.0864		1.7914	2.5890	3.1050	2.7324	3.8768	3.8428	4.2584
H13	4.0262	3.5146	2.1884	1.1079	2.1801	3.5578	4.1823	3.8180	4.3674	2.3807	2.6643	1.7914		2.4260	2.5428	3.8706	4.3605	4.2719	5.2475
H14	4.0889	4.4147	3.5458	2.1943	1.1085	2.1799	3.5478	4.9695	5.2700	4.3197	3.6775	2.5890	2.4260		1.7856	2.4698	2.5275	3.8804	4.3669
H15	3.7352	3.7823	2.7718	2.1870	1.1108	2.1972	2.9500	4.6314	4.3372	3.6328	2.3847	3.1050	2.5428	1.7856		3.1056	2.4705	2.7530	3.8924
H16	2.6151	3.7062	3.7977	2.9575	2.1991	1.1072	2.1550	4.1740	4.5430	4.7869	4.1470	2.7324	3.8706	2.4698	3.1056		1.7920	3.0978	2.5326
H17	3.4327	4.3737	4.2065	3.5747	2.1918	1.1102	2.1828	5.1695	4.9343	5.2851	4.0722	3.8768	4.3605	2.5275	2.4705	1.7920		2.6228	2.4695
H18	2.1492	2.6042	2.8427	3.3348	2.8457	2.2222	1.1093	3.6520	2.6668	3.8808	2.4702	3.8428	4.2719	3.8804	2.7530	3.0978	2.6228		1.7999
H19	2.0680	3.3322	4.0490	4.1802	3.5664	2.2005	1.1032	4.0815	3.5655	5.1007	4.0462	4.2584	5.2475	4.3669	3.8924	2.5326	2.4695	1.7999

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.240	O1	C2	H8	102.818
O1	C2	H9	109.307	O1	C7	C6	109.809
O1	C7	H18	110.576	O1	C7	H19	104.682
C2	O1	C7	115.625	C2	C3	C4	113.782
C2	C3	H10	106.951	C2	C3	H11	110.282
C3	C2	H8	110.568	C3	C2	H9	110.409
C3	C4	C5	112.687	C3	C4	H12	109.882
C3	C4	H13	108.550	C4	C3	H10	110.070
C4	C3	H11	108.702	C4	C5	C6	114.917
C4	C5	H14	108.898	C4	C5	H15	108.217
C5	C4	H12	109.827	C5	C4	H13	107.854
C5	C6	C7	114.438	C5	C6	H16	109.643
C5	C6	H17	108.916	C6	C5	H14	108.107
C6	C5	H15	109.295	C6	C7	H18	112.005
C6	C7	H19	110.649	C7	C6	H16	106.934
C7	C6	H17	108.877	H8	C2	H9	109.184
H10	C3	H11	106.824	H12	C4	H13	107.898
H14	C5	H15	107.139	H16	C6	H17	107.831
H18	C7	H19	108.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)