CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-310.173437
Energy at 298.15K
HF Energy	-309.063515
Nuclear repulsion energy	334.077676

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	2989	80.19
2	A	3117	2982	49.64
3	A	3113	2978	7.87
4	A	3106	2972	62.57
5	A	3102	2967	23.29
6	A	3098	2964	32.56
7	A	3067	2934	15.85
8	A	3062	2929	30.92
9	A	3060	2928	34.93
10	A	3046	2914	21.66
11	A	3037	2906	38.13
12	A	3018	2887	67.39
13	A	1518	1452	4.02
14	A	1505	1440	1.41
15	A	1496	1431	4.63
16	A	1490	1426	4.59
17	A	1484	1420	4.39
18	A	1472	1409	1.87
19	A	1437	1375	7.39
20	A	1421	1359	16.67
21	A	1419	1357	2.01
22	A	1408	1347	5.46
23	A	1396	1336	1.13
24	A	1368	1309	0.50
25	A	1338	1280	4.50
26	A	1325	1268	23.25
27	A	1299	1242	3.60
28	A	1282	1227	28.76
29	A	1254	1199	2.77
30	A	1220	1167	33.37
31	A	1211	1158	53.44
32	A	1152	1102	6.10
33	A	1143	1094	4.39
34	A	1069	1022	7.39
35	A	1051	1005	12.80
36	A	1040	995	3.73
37	A	1001	958	6.68
38	A	922	882	3.88
39	A	914	874	0.18
40	A	878	840	2.40
41	A	847	810	3.65
42	A	824	789	4.68
43	A	775	741	0.78
44	A	572	548	5.50
45	A	507	485	2.16
46	A	421	403	1.65
47	A	362	346	0.57
48	A	325	311	0.07
49	A	270	259	2.48
50	A	196	187	2.43
51	A	151	145	2.03

Unscaled Zero Point Vibrational Energy (zpe) 38855.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37173.2 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 CCD/cc-pVDZ

A	B	C
0.11069	0.10004	0.06048

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.768	-1.194	-0.510
C2	-1.695	-0.239	-0.028
C3	-1.078	1.103	0.414
C4	0.170	1.516	-0.390
C5	1.464	0.858	0.129
C6	1.563	-0.661	-0.092
C7	0.330	-1.455	0.352
H8	-2.381	-0.069	-0.877
H9	-2.298	-0.663	0.804
H10	-1.867	1.873	0.322
H11	-0.810	1.071	1.488
H12	0.026	1.284	-1.463
H13	0.291	2.613	-0.316
H14	2.336	1.340	-0.350
H15	1.548	1.075	1.213
H16	1.707	-0.873	-1.169
H17	2.455	-1.050	0.436
H18	0.071	-1.242	1.411
H19	0.542	-2.538	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4158	2.4946	2.8701	3.0974	2.4269	1.4203	2.0007	2.0857	3.3626	3.0202	2.7705	3.9562	4.0103	3.6710	2.5813	3.3619	2.0966	2.0358
C2	1.4158		1.5414	2.5867	3.3474	3.2861	2.3932	1.1044	1.1118	2.1479	2.1902	2.7092	3.4877	4.3420	3.7126	3.6444	4.2545	2.4898	3.2226
C3	2.4946	1.5414		1.5413	2.5695	3.2160	2.9207	2.1759	2.1816	1.1065	1.1074	2.1851	2.1656	3.5072	2.7452	3.7639	4.1378	2.7957	3.9870
C4	2.8701	2.5867	1.5413		1.5417	2.6019	3.0671	3.0422	3.5027	2.1874	2.1648	1.1073	1.1061	2.1740	2.1599	2.9456	3.5345	3.2962	4.1256
C5	3.0974	3.3474	2.5695	1.5417		1.5377	2.5851	4.0802	4.1132	3.4874	2.6575	2.1872	2.1572	1.1066	1.1094	2.1765	2.1720	2.8270	3.5210
C6	2.4269	3.2861	3.2160	2.6019	1.5377		1.5322	4.0644	3.9636	4.2847	3.3358	2.8328	3.5194	2.1611	2.1719	1.1069	1.1077	2.1960	2.1682
C7	1.4203	2.3932	2.9207	3.0671	2.5851	1.5322		3.2839	2.7819	3.9885	2.9952	3.3001	4.1230	3.5119	2.9366	2.1332	2.1648	1.1103	1.1054
H8	2.0007	1.1044	2.1759	3.0422	4.0802	4.0644	3.2839		1.7853	2.3394	3.0590	2.8219	3.8272	4.9513	4.5945	4.1766	5.1064	3.5533	3.9971
H9	2.0857	1.1118	2.1816	3.5027	4.1132	3.9636	2.7819	1.7853		2.6178	2.3852	3.7858	4.3238	5.1794	4.2400	4.4699	4.7831	2.5134	3.4432
H10	3.3626	2.1479	1.1065	2.1874	3.4874	4.2847	3.9885	2.3394	2.6178		1.7662	2.6679	2.3693	4.2902	3.6184	4.7476	5.2194	3.8276	5.0262
H11	3.0202	2.1902	1.1074	2.1648	2.6575	3.3358	2.9952	3.0590	2.3852	1.7662		3.0745	2.6162	3.6540	2.3737	4.1442	4.0334	2.4769	4.0388
H12	2.7705	2.7092	2.1851	1.1073	2.1872	2.8328	3.3001	2.8219	3.7858	2.6679	3.0745		1.7762	2.5656	3.0863	2.7503	3.8676	3.8268	4.2314
H13	3.9562	3.4877	2.1656	1.1061	2.1572	3.5194	4.1230	3.8272	4.3238	2.3693	2.6162	1.7762		2.4089	2.5067	3.8578	4.3206	4.2303	5.1910
H14	4.0103	4.3420	3.5072	2.1740	1.1066	2.1611	3.5119	4.9513	5.1794	4.2902	3.6540	2.5656	2.4089		1.7714	2.4420	2.5195	3.8605	4.3189
H15	3.6710	3.7126	2.7452	2.1599	1.1094	2.1719	2.9366	4.5945	4.2400	3.6184	2.3737	3.0863	2.5067	1.7714		3.0812	2.4379	2.7545	3.8641
H16	2.5813	3.6444	3.7639	2.9456	2.1765	1.1069	2.1332	4.1766	4.4699	4.7476	4.1442	2.7503	3.8578	2.4420	3.0812		1.7798	3.0773	2.4953
H17	3.3619	4.2545	4.1378	3.5345	2.1720	1.1077	2.1648	5.1064	4.7831	5.2194	4.0334	3.8676	4.3206	2.5195	2.4379	1.7798		2.5826	2.4281
H18	2.0966	2.4898	2.7957	3.2962	2.8270	2.1960	1.1103	3.5533	2.5134	3.8276	2.4769	3.8268	4.2303	3.8605	2.7545	3.0773	2.5826		1.7833
H19	2.0358	3.2226	3.9870	4.1256	3.5210	2.1682	1.1054	3.9971	3.4432	5.0262	4.0388	4.2314	5.1910	4.3189	3.8641	2.4953	2.4281	1.7833

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.978	O1	C2	H8	104.425
O1	C2	H9	110.636	O1	C7	C6	110.506
O1	C7	H18	111.298	O1	C7	H19	106.756
C2	O1	C7	115.091	C2	C3	C4	114.092
C2	C3	H10	107.280	C2	C3	H11	110.487
C3	C2	H8	109.547	C3	C2	H9	109.558
C3	C4	C5	112.905	C3	C4	H12	110.093
C3	C4	H13	108.654	C4	C3	H10	110.321
C4	C3	H11	108.515	C4	C5	C6	115.329
C4	C5	H14	109.249	C4	C5	H15	108.011
C5	C4	H12	110.235	C5	C4	H13	107.990
C5	C6	C7	114.721	C5	C6	H16	109.693
C5	C6	H17	109.305	C6	C5	H14	108.528
C6	C5	H15	109.198	C6	C7	H18	111.402
C6	C7	H19	109.512	C7	C6	H16	106.745
C7	C6	H17	109.117	H8	C2	H9	107.330
H10	C3	H11	105.831	H12	C4	H13	106.739
H14	C5	H15	106.140	H16	C6	H17	106.962
H18	C7	H19	107.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)