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	-310.194891
Energy at 298.15K
HF Energy	-309.061875
Nuclear repulsion energy	336.248311

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	3194	3194	80.72
2	A	3187	3187	49.57
3	A	3183	3183	5.64
4	A	3176	3176	58.57
5	A	3171	3171	19.90
6	A	3167	3167	34.73
7	A	3135	3135	13.82
8	A	3131	3131	31.49
9	A	3129	3129	34.18
10	A	3115	3115	20.98
11	A	3106	3106	36.01
12	A	3092	3092	63.45
13	A	1584	1584	3.98
14	A	1573	1573	1.36
15	A	1563	1563	3.09
16	A	1558	1558	3.77
17	A	1553	1553	3.62
18	A	1542	1542	1.74
19	A	1477	1477	7.41
20	A	1459	1459	17.64
21	A	1457	1457	0.90
22	A	1448	1448	5.59
23	A	1438	1438	2.00
24	A	1410	1410	0.04
25	A	1370	1370	3.74
26	A	1359	1359	12.80
27	A	1332	1332	3.17
28	A	1314	1314	24.10
29	A	1287	1287	2.66
30	A	1249	1249	8.22
31	A	1232	1232	82.97
32	A	1180	1180	13.25
33	A	1158	1158	3.11
34	A	1084	1084	4.62
35	A	1069	1069	7.31
36	A	1060	1060	10.92
37	A	1025	1025	7.17
38	A	938	938	3.76
39	A	935	935	0.43
40	A	891	891	2.68
41	A	863	863	3.46
42	A	842	842	4.86
43	A	788	788	0.84
44	A	579	579	6.40
45	A	518	518	2.12
46	A	429	429	1.77
47	A	367	367	0.74
48	A	328	328	0.10
49	A	277	277	2.86
50	A	198	198	2.54
51	A	156	156	2.64

Unscaled Zero Point Vibrational Energy (zpe) 39836.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39836.6 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
0.11212	0.10108	0.06118

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	-0.751	-1.198	-0.506
C2	-1.690	-0.249	-0.033
C3	-1.083	1.082	0.419
C4	0.149	1.507	-0.388
C5	1.446	0.870	0.124
C6	1.564	-0.639	-0.093
C7	0.351	-1.443	0.356
H8	-2.353	-0.082	-0.879
H9	-2.288	-0.677	0.778
H10	-1.865	1.839	0.345
H11	-0.808	1.035	1.473
H12	0.004	1.269	-1.443
H13	0.256	2.590	-0.320
H14	2.297	1.356	-0.353
H15	1.529	1.086	1.192
H16	1.705	-0.848	-1.154
H17	2.451	-1.009	0.426
H18	0.093	-1.229	1.397
H19	0.569	-2.508	0.287

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4162	2.4831	2.8533	3.0818	2.4169	1.4202	1.9885	2.0701	3.3451	2.9847	2.7448	3.9237	3.9794	3.6465	2.5633	3.3397	2.0820	2.0219
C2	1.4162		1.5314	2.5674	3.3328	3.2777	2.3960	1.0884	1.0950	2.1294	2.1669	2.6764	3.4536	4.3099	3.6938	3.6244	4.2344	2.4861	3.2106
C3	2.4831	1.5314		1.5326	2.5547	3.1990	2.9050	2.1569	2.1625	1.0905	1.0911	2.1639	2.1472	3.4781	2.7244	3.7378	4.1061	2.7714	3.9548
C4	2.8533	2.5674	1.5326		1.5332	2.5881	3.0497	3.0043	3.4742	2.1689	2.1461	1.0908	1.0900	2.1542	2.1404	2.9249	3.5060	3.2675	4.0937
C5	3.0818	3.3328	2.5547	1.5332		1.5293	2.5698	4.0428	4.0941	3.4568	2.6324	2.1660	2.1380	1.0904	1.0930	2.1569	2.1519	2.8029	3.4940
C6	2.4169	3.2777	3.1990	2.5881	1.5293		1.5233	4.0343	3.9498	4.2536	3.2994	2.8101	3.4915	2.1414	2.1513	1.0904	1.0917	2.1757	2.1513
C7	1.4202	2.3960	2.9050	3.0497	2.5698	1.5233		3.2699	2.7803	3.9602	2.9554	3.2731	4.0905	3.4824	2.9126	2.1135	2.1455	1.0940	1.0893
H8	1.9885	1.0884	2.1569	3.0043	4.0428	4.0343	3.2699		1.7622	2.3293	3.0279	2.7751	3.7758	4.8960	4.5527	4.1389	5.0638	3.5327	3.9737
H9	2.0701	1.0950	2.1625	3.4742	4.0941	3.9498	2.7803	1.7622		2.5874	2.3671	3.7385	4.2836	5.1418	4.2249	4.4391	4.7635	2.5210	3.4292
H10	3.3451	2.1294	1.0905	2.1689	3.4568	4.2536	3.9602	2.3293	2.5874		1.7423	2.6492	2.3463	4.2482	3.5785	4.7129	5.1712	3.7879	4.9826
H11	2.9847	2.1669	1.0911	2.1461	2.6324	3.2994	2.9554	3.0279	2.3671	1.7423		3.0366	2.6013	3.6174	2.3550	4.0945	3.9870	2.4375	3.9824
H12	2.7448	2.6764	2.1639	1.0908	2.1660	2.8101	3.2731	2.7751	3.7385	2.6492	3.0366		1.7517	2.5401	3.0500	2.7307	3.8295	3.7832	4.1929
H13	3.9237	3.4536	2.1472	1.0900	2.1380	3.4915	4.0905	3.7758	4.2836	2.3463	2.6013	1.7517		2.3857	2.4842	3.8229	4.2806	4.1900	5.1437
H14	3.9794	4.3099	3.4781	2.1542	1.0904	2.1414	3.4824	4.8960	5.1418	4.2482	3.6174	2.5401	2.3857		1.7468	2.4187	2.4943	3.8216	4.2812
H15	3.6465	3.6938	2.7244	2.1404	1.0930	2.1513	2.9126	4.5527	4.2249	3.5785	2.3550	3.0500	2.4842	1.7468		3.0455	2.4130	2.7316	3.8285
H16	2.5633	3.6244	3.7378	2.9249	2.1569	1.0904	2.1135	4.1389	4.4391	4.7129	4.0945	2.7307	3.8229	2.4187	3.0455		1.7545	3.0417	2.4743
H17	3.3397	4.2344	4.1061	3.5060	2.1519	1.0917	2.1455	5.0638	4.7635	5.1712	3.9870	3.8295	4.2806	2.4943	2.4130	1.7545		2.5598	2.4101
H18	2.0820	2.4861	2.7714	3.2675	2.8029	2.1757	1.0940	3.5327	2.5210	3.7879	2.4375	3.7832	4.1900	3.8216	2.7316	3.0417	2.5598		1.7597
H19	2.0219	3.2106	3.9548	4.0937	3.4940	2.1513	1.0893	3.9737	3.4292	4.9826	3.9824	4.1929	5.1437	4.2812	3.8285	2.4743	2.4101	1.7597

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.733	O1	C2	H8	104.349
O1	C2	H9	110.387	O1	C7	C6	110.344
O1	C7	H18	111.149	O1	C7	H19	106.614
C2	O1	C7	115.286	C2	C3	C4	113.840
C2	C3	H10	107.416	C2	C3	H11	110.302
C3	C2	H8	109.680	C3	C2	H9	109.727
C3	C4	C5	112.874	C3	C4	H12	110.007
C3	C4	H13	108.740	C4	C3	H10	110.415
C4	C3	H11	108.589	C4	C5	C6	115.361
C4	C5	H14	109.219	C4	C5	H15	108.011
C5	C4	H12	110.134	C5	C4	H13	107.991
C5	C6	C7	114.667	C5	C6	H16	109.706
C5	C6	H17	109.234	C6	C5	H14	108.488
C6	C5	H15	109.117	C6	C7	H18	111.412
C6	C7	H19	109.746	C7	C6	H16	106.756
C7	C6	H17	109.154	H8	C2	H9	107.629
H10	C3	H11	105.993	H12	C4	H13	106.886
H14	C5	H15	106.269	H16	C6	H17	107.038
H18	C7	H19	107.411

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)