CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-310.273519
Energy at 298.15K
HF Energy	-309.078255
Nuclear repulsion energy	336.676704

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	2987	66.50
2	A	3159	2983	14.11
3	A	3156	2981	9.65
4	A	3142	2967	10.08
5	A	3139	2965	13.52
6	A	3137	2963	45.76
7	A	3102	2930	14.40
8	A	3099	2927	21.73
9	A	3094	2923	20.71
10	A	3086	2914	16.73
11	A	3068	2898	32.50
12	A	3050	2881	58.78
13	A	1540	1455	5.99
14	A	1529	1444	2.14
15	A	1518	1434	4.05
16	A	1511	1428	4.46
17	A	1507	1423	4.35
18	A	1494	1411	2.18
19	A	1434	1355	4.43
20	A	1417	1338	10.87
21	A	1411	1333	1.75
22	A	1402	1324	1.57
23	A	1394	1317	0.32
24	A	1372	1296	0.31
25	A	1343	1269	2.66
26	A	1331	1257	12.45
27	A	1303	1230	3.67
28	A	1285	1214	19.81
29	A	1255	1186	2.18
30	A	1218	1150	9.25
31	A	1200	1133	82.95
32	A	1152	1088	12.79
33	A	1142	1079	4.69
34	A	1069	1010	6.86
35	A	1044	986	3.70
36	A	1042	985	13.40
37	A	1001	946	6.80
38	A	921	870	3.49
39	A	918	867	0.35
40	A	878	830	1.58
41	A	844	797	3.64
42	A	828	782	5.83
43	A	776	733	0.86
44	A	567	536	4.96
45	A	505	477	2.41
46	A	422	399	1.64
47	A	360	340	0.67
48	A	324	306	0.11
49	A	267	252	2.09
50	A	197	186	2.11
51	A	160	151	2.22

Unscaled Zero Point Vibrational Energy (zpe) 39137.2 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 36965.1 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 MP2/6-31G(2df,p)

A	B	C
0.11270	0.10129	0.06159

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.763	-1.181	-0.514
C2	-1.688	-0.229	-0.031
C3	-1.062	1.093	0.423
C4	0.168	1.497	-0.396
C5	1.456	0.850	0.126
C6	1.553	-0.660	-0.091
C7	0.324	-1.439	0.358
H8	-2.357	-0.047	-0.876
H9	-2.290	-0.655	0.784
H10	-1.838	1.861	0.357
H11	-0.780	1.041	1.479
H12	0.017	1.244	-1.449
H13	0.288	2.583	-0.343
H14	2.319	1.326	-0.348
H15	1.536	1.067	1.197
H16	1.686	-0.873	-1.156
H17	2.436	-1.048	0.427
H18	0.060	-1.212	1.400
H19	0.526	-2.513	0.299

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4127	2.4779	2.8384	3.0754	2.4112	1.4173	1.9890	2.0718	3.3420	2.9852	2.7139	3.9118	3.9770	3.6428	2.5507	3.3374	2.0834	2.0235
C2	1.4127		1.5315	2.5610	3.3275	3.2698	2.3798	1.0925	1.0994	2.1307	2.1721	2.6624	3.4506	4.3102	3.6856	3.6146	4.2294	2.4639	3.1977
C3	2.4779	1.5315		1.5324	2.5471	3.1895	2.8872	2.1598	2.1665	1.0941	1.0941	2.1668	2.1516	3.4761	2.7111	3.7300	4.1010	2.7433	3.9416
C4	2.8384	2.5610	1.5324		1.5326	2.5809	3.0357	2.9989	3.4739	2.1739	2.1501	1.0942	1.0935	2.1583	2.1430	2.9156	3.5065	3.2519	4.0852
C5	3.0754	3.3275	2.5471	1.5326		1.5279	2.5642	4.0428	4.0901	3.4537	2.6206	2.1692	2.1422	1.0941	1.0961	2.1596	2.1567	2.7966	3.4928
C6	2.4112	3.2698	3.1895	2.5809	1.5279		1.5233	4.0342	3.9410	4.2489	3.2863	2.7973	3.4897	2.1441	2.1544	1.0940	1.0952	2.1805	2.1541
C7	1.4173	2.3798	2.8872	3.0357	2.5642	1.5233		3.2627	2.7616	3.9452	2.9369	3.2497	4.0830	3.4826	2.9078	2.1142	2.1494	1.0977	1.0939
H8	1.9890	1.0925	2.1598	2.9989	4.0428	4.0342	3.2627		1.7688	2.3302	3.0360	2.7628	3.7677	4.9022	4.5491	4.1360	5.0665	3.5180	3.9707
H9	2.0718	1.0994	2.1665	3.4739	4.0901	3.9410	2.7616	1.7688		2.5917	2.3749	3.7306	4.2895	5.1432	4.2162	4.4294	4.7556	2.4926	3.4078
H10	3.3420	2.1307	1.0941	2.1739	3.4537	4.2489	3.9452	2.3302	2.5917		1.7471	2.6622	2.3518	4.2508	3.5671	4.7102	5.1706	3.7598	4.9719
H11	2.9852	2.1721	1.0941	2.1501	2.6206	3.2863	2.9369	3.0360	2.3749	1.7471		3.0420	2.6151	3.6091	2.3335	4.0853	3.9763	2.4060	3.9655
H12	2.7139	2.6624	2.1668	1.0942	2.1692	2.7973	3.2497	2.7628	3.7306	2.6622	3.0420		1.7578	2.5532	3.0564	2.7116	3.8239	3.7616	4.1744
H13	3.9118	3.4506	2.1516	1.0935	2.1422	3.4897	4.0830	3.7677	4.2895	2.3518	2.6151	1.7578		2.3891	2.4958	3.8160	4.2884	4.1822	5.1413
H14	3.9770	4.3102	3.4761	2.1583	1.0941	2.1441	3.4826	4.9022	5.1432	4.2508	3.6091	2.5532	2.3891		1.7514	2.4271	2.4998	3.8209	4.2861
H15	3.6428	3.6856	2.7111	2.1430	1.0961	2.1544	2.9078	4.5491	4.2162	3.5671	2.3335	3.0564	2.4958	1.7514		3.0534	2.4237	2.7228	3.8264
H16	2.5507	3.6146	3.7300	2.9156	2.1596	1.0940	2.1142	4.1360	4.4294	4.7102	4.0853	2.7116	3.8160	2.4271	3.0534		1.7603	3.0476	2.4801
H17	3.3374	4.2294	4.1010	3.5065	2.1567	1.0952	2.1494	5.0665	4.7556	5.1706	3.9763	3.8239	4.2884	2.4998	2.4237	1.7603		2.5721	2.4107
H18	2.0834	2.4639	2.7433	3.2519	2.7966	2.1805	1.0977	3.5180	2.4926	3.7598	2.4060	3.7616	4.1822	3.8209	2.7228	3.0476	2.5721		1.7660
H19	2.0235	3.1977	3.9416	4.0852	3.4928	2.1541	1.0939	3.9707	3.4078	4.9719	3.9655	4.1744	5.1413	4.2861	3.8264	2.4801	2.4107	1.7660

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.563	O1	C2	H8	104.390
O1	C2	H9	110.509	O1	C7	C6	110.115
O1	C7	H18	111.241	O1	C7	H19	106.673
C2	O1	C7	114.481	C2	C3	C4	113.405
C2	C3	H10	107.317	C2	C3	H11	110.536
C3	C2	H8	109.660	C3	C2	H9	109.779
C3	C4	C5	112.407	C3	C4	H12	110.047
C3	C4	H13	108.895	C4	C3	H10	110.612
C4	C3	H11	108.748	C4	C5	C6	114.981
C4	C5	H14	109.373	C4	C5	H15	108.074
C5	C4	H12	110.223	C5	C4	H13	108.156
C5	C6	C7	114.363	C5	C6	H16	109.802
C5	C6	H17	109.502	C6	C5	H14	108.586
C6	C5	H15	109.273	C6	C7	H18	111.566
C6	C7	H19	109.698	C7	C6	H16	106.605
C7	C6	H17	109.251	H8	C2	H9	107.608
H10	C3	H11	105.964	H12	C4	H13	106.933
H14	C5	H15	106.197	H16	C6	H17	107.041
H18	C7	H19	107.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)