CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-310.149365
Energy at 298.15K
HF Energy	-309.065693
Nuclear repulsion energy	336.058689

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	2993	51.15
2	A	3174	2981	57.63
3	A	3170	2977	18.91
4	A	3166	2974	37.51
5	A	3158	2966	16.55
6	A	3151	2960	33.22
7	A	3113	2923	24.04
8	A	3109	2920	38.43
9	A	3105	2916	37.94
10	A	3093	2905	25.25
11	A	3087	2899	38.59
12	A	3074	2887	71.96
13	A	1555	1460	5.77
14	A	1547	1453	2.57
15	A	1535	1441	5.99
16	A	1529	1436	5.54
17	A	1524	1431	4.61
18	A	1512	1420	3.54
19	A	1444	1357	6.48
20	A	1432	1345	8.81
21	A	1431	1344	2.86
22	A	1423	1336	2.71
23	A	1413	1327	1.34
24	A	1388	1304	0.05
25	A	1345	1263	4.15
26	A	1336	1255	8.35
27	A	1310	1230	2.31
28	A	1290	1212	21.10
29	A	1265	1188	2.06
30	A	1227	1153	5.33
31	A	1199	1126	77.06
32	A	1160	1089	18.72
33	A	1150	1080	14.94
34	A	1078	1012	9.22
35	A	1054	990	5.26
36	A	1040	977	15.71
37	A	1008	947	10.51
38	A	926	870	0.75
39	A	923	867	3.27
40	A	881	828	2.47
41	A	849	798	4.01
42	A	833	783	7.86
43	A	779	731	1.49
44	A	568	534	6.51
45	A	513	482	2.09
46	A	423	397	1.71
47	A	360	338	0.64
48	A	326	307	0.12
49	A	272	255	2.71
50	A	197	185	2.79
51	A	157	148	3.11

Unscaled Zero Point Vibrational Energy (zpe) 39392.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 36997.8 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=FULL/6-31+G**

A	B	C
0.11214	0.10094	0.06118

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.763	-1.200	-0.505
C2	-1.696	-0.231	-0.035
C3	-1.070	1.086	0.422
C4	0.158	1.504	-0.389
C5	1.450	0.861	0.122
C6	1.558	-0.646	-0.097
C7	0.348	-1.444	0.361
H8	-2.348	-0.059	-0.891
H9	-2.303	-0.657	0.773
H10	-1.848	1.851	0.358
H11	-0.790	1.029	1.476
H12	0.010	1.265	-1.445
H13	0.271	2.588	-0.321
H14	2.306	1.342	-0.357
H15	1.535	1.077	1.192
H16	1.692	-0.857	-1.160
H17	2.446	-1.022	0.420
H18	0.085	-1.224	1.401
H19	0.557	-2.512	0.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4255	2.4860	2.8591	3.0885	2.4209	1.4288	1.9912	2.0737	3.3513	2.9821	2.7493	3.9310	3.9879	3.6530	2.5636	3.3442	2.0862	2.0229
C2	1.4255		1.5281	2.5643	3.3344	3.2815	2.4097	1.0892	1.0965	2.1240	2.1659	2.6718	3.4496	4.3125	3.6959	3.6247	4.2420	2.4945	3.2224
C3	2.4860	1.5281		1.5302	2.5482	3.1900	2.9010	2.1598	2.1642	1.0927	1.0925	2.1641	2.1462	3.4743	2.7171	3.7292	4.1001	2.7622	3.9508
C4	2.8591	2.5643	1.5302		1.5307	2.5818	3.0475	2.9958	3.4759	2.1690	2.1458	1.0927	1.0919	2.1537	2.1394	2.9190	3.5027	3.2634	4.0920
C5	3.0885	3.3344	2.5482	1.5307		1.5263	2.5661	4.0368	4.1011	3.4518	2.6234	2.1660	2.1372	1.0924	1.0947	2.1571	2.1511	2.8010	3.4931
C6	2.4209	3.2815	3.1900	2.5818	1.5263		1.5202	4.0290	3.9582	4.2476	3.2852	2.8044	3.4874	2.1399	2.1510	1.0921	1.0940	2.1787	2.1527
C7	1.4288	2.4097	2.9010	3.0475	2.5661	1.5202		3.2789	2.7960	3.9595	2.9418	3.2728	4.0896	3.4803	2.9077	2.1123	2.1412	1.0956	1.0904
H8	1.9912	1.0892	2.1598	2.9958	4.0368	4.0290	3.2789		1.7684	2.3354	3.0347	2.7603	3.7667	4.8892	4.5503	4.1267	5.0625	3.5398	3.9809
H9	2.0737	1.0965	2.1642	3.4759	4.1011	3.9582	2.7960	1.7684		2.5828	2.3722	3.7371	4.2845	5.1499	4.2332	4.4425	4.7767	2.5341	3.4427
H10	3.3513	2.1240	1.0927	2.1690	3.4518	4.2476	3.9595	2.3354	2.5828		1.7451	2.6545	2.3443	4.2457	3.5698	4.7083	5.1672	3.7789	4.9820
H11	2.9821	2.1659	1.0925	2.1458	2.6234	3.2852	2.9418	3.0347	2.3722	1.7451		3.0379	2.6051	3.6119	2.3436	4.0824	3.9747	2.4178	3.9696
H12	2.7493	2.6718	2.1641	1.0927	2.1660	2.8044	3.2728	2.7603	3.7371	2.6545	3.0379		1.7555	2.5415	3.0518	2.7227	3.8264	3.7814	4.1916
H13	3.9310	3.4496	2.1462	1.0919	2.1372	3.4874	4.0896	3.7667	4.2845	2.3443	2.6051	1.7555		2.3858	2.4838	3.8197	4.2791	4.1866	5.1439
H14	3.9879	4.3125	3.4743	2.1537	1.0924	2.1399	3.4803	4.8892	5.1499	4.2457	3.6119	2.5415	2.3858		1.7502	2.4206	2.4928	3.8219	4.2815
H15	3.6530	3.6959	2.7171	2.1394	1.0947	2.1510	2.9077	4.5503	4.2332	3.5698	2.3436	3.0518	2.4838	1.7502		3.0485	2.4148	2.7274	3.8273
H16	2.5636	3.6247	3.7292	2.9190	2.1571	1.0921	2.1123	4.1267	4.4425	4.7083	4.0824	2.7227	3.8197	2.4206	3.0485		1.7578	3.0452	2.4750
H17	3.3442	4.2420	4.1001	3.5027	2.1511	1.0940	2.1412	5.0625	4.7767	5.1672	3.9747	3.8264	4.2791	2.4928	2.4148	1.7578		2.5648	2.4095
H18	2.0862	2.4945	2.7622	3.2634	2.8010	2.1787	1.0956	3.5398	2.5341	3.7789	2.4178	3.7814	4.1866	3.8219	2.7274	3.0452	2.5648		1.7655
H19	2.0229	3.2224	3.9508	4.0920	3.4931	2.1527	1.0904	3.9809	3.4427	4.9820	3.9696	4.1916	5.1439	4.2815	3.8273	2.4750	2.4095	1.7655

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.591	O1	C2	H8	103.908
O1	C2	H9	109.929	O1	C7	C6	110.314
O1	C7	H18	110.776	O1	C7	H19	106.054
C2	O1	C7	115.177	C2	C3	C4	113.960
C2	C3	H10	107.099	C2	C3	H11	110.371
C3	C2	H8	110.081	C3	C2	H9	109.999
C3	C4	C5	112.715	C3	C4	H12	110.077
C3	C4	H13	108.722	C4	C3	H10	110.461
C4	C3	H11	108.658	C4	C5	C6	115.250
C4	C5	H14	109.243	C4	C5	H15	108.007
C5	C4	H12	110.189	C5	C4	H13	107.992
C5	C6	C7	114.769	C5	C6	H16	109.831
C5	C6	H17	109.247	C6	C5	H14	108.469
C6	C5	H15	109.203	C6	C7	H18	111.767
C6	C7	H19	110.001	C7	C6	H16	106.765
C7	C6	H17	108.890	H8	C2	H9	108.006
H10	C3	H11	105.996	H12	C4	H13	106.946
H14	C5	H15	106.303	H16	C6	H17	107.046
H18	C7	H19	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)