CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-310.294684
Energy at 298.15K
HF Energy	-309.143890
Nuclear repulsion energy	336.011019

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	2944	62.56
2	A	3137	2934	69.43
3	A	3135	2932	25.40
4	A	3131	2928	59.76
5	A	3124	2921	10.16
6	A	3118	2916	43.48
7	A	3088	2887	13.92
8	A	3086	2886	39.06
9	A	3082	2882	26.73
10	A	3066	2868	22.51
11	A	3059	2861	32.97
12	A	3046	2849	67.03
13	A	1550	1449	4.71
14	A	1537	1438	1.48
15	A	1527	1428	6.81
16	A	1519	1421	4.25
17	A	1516	1418	4.95
18	A	1500	1403	2.06
19	A	1464	1369	6.35
20	A	1445	1351	13.97
21	A	1435	1342	0.13
22	A	1430	1337	2.90
23	A	1420	1328	0.54
24	A	1392	1302	0.08
25	A	1367	1278	5.28
26	A	1345	1258	17.11
27	A	1313	1228	4.22
28	A	1300	1216	16.40
29	A	1270	1188	2.25
30	A	1231	1152	9.29
31	A	1215	1136	87.59
32	A	1170	1094	14.45
33	A	1142	1068	3.32
34	A	1070	1001	4.25
35	A	1057	989	8.02
36	A	1046	978	12.10
37	A	1010	945	8.16
38	A	926	866	2.87
39	A	923	863	0.99
40	A	877	821	3.09
41	A	848	793	2.51
42	A	830	776	6.02
43	A	776	726	0.94
44	A	571	534	5.54
45	A	510	477	1.92
46	A	423	395	1.98
47	A	364	340	0.52
48	A	322	301	0.07
49	A	273	255	3.01
50	A	193	180	2.41
51	A	156	146	2.45

Unscaled Zero Point Vibrational Energy (zpe) 39239.9 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 36697.2 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 MP3/TZVP

A	B	C
0.11219	0.10071	0.06104

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

Geometric Data calculated at MP3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.823	-1.169	-0.500
C2	-1.702	-0.163	-0.035
C3	-1.019	1.133	0.417
C4	0.233	1.501	-0.389
C5	1.495	0.798	0.125
C6	1.527	-0.716	-0.097
C7	0.271	-1.455	0.354
H8	-2.357	0.042	-0.882
H9	-2.323	-0.553	0.781
H10	-1.763	1.930	0.345
H11	-0.743	1.068	1.473
H12	0.078	1.269	-1.446
H13	0.392	2.579	-0.317
H14	2.373	1.237	-0.355
H15	1.590	1.007	1.196
H16	1.658	-0.930	-1.161
H17	2.389	-1.138	0.427
H18	0.027	-1.218	1.396
H19	0.440	-2.531	0.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4142	2.4857	2.8732	3.1039	2.4268	1.4169	1.9911	2.0669	3.3464	2.9838	2.7661	3.9437	4.0031	3.6651	2.5787	3.3432	2.0787	2.0200
C2	1.4142		1.5336	2.5767	3.3427	3.2763	2.3899	1.0902	1.0972	2.1282	2.1702	2.6853	3.4614	4.3208	3.7046	3.6256	4.2308	2.4801	3.2095
C3	2.4857	1.5336		1.5340	2.5535	3.1881	2.8921	2.1610	2.1622	1.0923	1.0933	2.1665	2.1492	3.4804	2.7261	3.7302	4.0954	2.7532	3.9455
C4	2.8732	2.5767	1.5340		1.5337	2.5831	3.0477	3.0134	3.4815	2.1692	2.1470	1.0931	1.0918	2.1564	2.1446	2.9217	3.5039	3.2592	4.0941
C5	3.1039	3.3427	2.5535	1.5337		1.5302	2.5740	4.0531	4.1034	3.4562	2.6275	2.1679	2.1411	1.0924	1.0953	2.1601	2.1533	2.7994	3.4958
C6	2.4268	3.2763	3.1881	2.5831	1.5302		1.5253	4.0340	3.9525	4.2444	3.2866	2.8034	3.4914	2.1439	2.1547	1.0929	1.0937	2.1754	2.1511
C7	1.4169	2.3899	2.8921	3.0477	2.5740	1.5253		3.2669	2.7798	3.9485	2.9402	3.2706	4.0905	3.4880	2.9167	2.1198	2.1428	1.0964	1.0908
H8	1.9911	1.0902	2.1610	3.0134	4.0531	4.0340	3.2669		1.7665	2.3288	3.0339	2.7844	3.7830	4.9071	4.5641	4.1403	5.0625	3.5301	3.9779
H9	2.0669	1.0972	2.1622	3.4815	4.1034	3.9525	2.7798	1.7665		2.5820	2.3666	3.7476	4.2874	5.1526	4.2332	4.4458	4.7618	2.5191	3.4333
H10	3.3464	2.1282	1.0923	2.1692	3.4562	4.2444	3.9485	2.3288	2.5820		1.7481	2.6514	2.3453	4.2513	3.5806	4.7061	5.1628	3.7707	4.9749
H11	2.9838	2.1702	1.0933	2.1470	2.6275	3.2866	2.9402	3.0339	2.3666	1.7481		3.0393	2.6032	3.6171	2.3510	4.0863	3.9715	2.4134	3.9673
H12	2.7661	2.6853	2.1665	1.0931	2.1679	2.8034	3.2706	2.7844	3.7476	2.6514	3.0393		1.7571	2.5415	3.0557	2.7232	3.8267	3.7773	4.1949
H13	3.9437	3.4614	2.1492	1.0918	2.1411	3.4914	4.0905	3.7830	4.2874	2.3453	2.6032	1.7571		2.3930	2.4895	3.8245	4.2843	4.1813	5.1458
H14	4.0031	4.3208	3.4804	2.1564	1.0924	2.1439	3.4880	4.9071	5.1526	4.2513	3.6171	2.5415	2.3930		1.7525	2.4203	2.5004	3.8207	4.2839
H15	3.6651	3.7046	2.7261	2.1446	1.0953	2.1547	2.9167	4.5641	4.2332	3.5806	2.3510	3.0557	2.4895	1.7525		3.0512	2.4141	2.7262	3.8271
H16	2.5787	3.6256	3.7302	2.9217	2.1601	1.0929	2.1198	4.1403	4.4458	4.7061	4.0863	2.7232	3.8245	2.4203	3.0512		1.7601	3.0467	2.4821
H17	3.3432	4.2308	4.0954	3.5039	2.1533	1.0937	2.1428	5.0625	4.7618	5.1628	3.9715	3.8267	4.2843	2.5004	2.4141	1.7601		2.5545	2.3989
H18	2.0787	2.4801	2.7532	3.2592	2.7994	2.1754	1.0964	3.5301	2.5191	3.7707	2.4134	3.7773	4.1813	3.8207	2.7262	3.0467	2.5545		1.7631
H19	2.0200	3.2095	3.9455	4.0941	3.4958	2.1511	1.0908	3.9779	3.4333	4.9749	3.9673	4.1949	5.1458	4.2839	3.8271	2.4821	2.3989	1.7631

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.915	O1	C2	H8	104.579
O1	C2	H9	110.140	O1	C7	C6	111.085
O1	C7	H18	110.957	O1	C7	H19	106.595
C2	O1	C7	115.164	C2	C3	C4	114.272
C2	C3	H10	107.083	C2	C3	H11	110.290
C3	C2	H8	109.746	C3	C2	H9	109.428
C3	C4	C5	112.690	C3	C4	H12	109.974
C3	C4	H13	108.702	C4	C3	H10	110.230
C4	C3	H11	108.440	C4	C5	C6	114.935
C4	C5	H14	109.251	C4	C5	H15	108.167
C5	C4	H12	110.111	C5	C4	H13	108.100
C5	C6	C7	114.794	C5	C6	H16	109.746
C5	C6	H17	109.172	C6	C5	H14	108.510
C6	C5	H15	109.183	C6	C7	H18	111.091
C6	C7	H19	109.502	C7	C6	H16	106.958
C7	C6	H17	108.683	H8	C2	H9	107.726
H10	C3	H11	106.230	H12	C4	H13	107.077
H14	C5	H15	106.465	H16	C6	H17	107.211
H18	C7	H19	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)