CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-309.592059
Energy at 298.15K
HF Energy	-308.946031
Nuclear repulsion energy	327.674030

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3012	49.36
2	A	3115	3007	50.69
3	A	3092	2985	75.82
4	A	3087	2980	34.49
5	A	3075	2969	29.80
6	A	3068	2961	43.76
7	A	3034	2929	25.73
8	A	3027	2922	78.89
9	A	3023	2918	74.09
10	A	3016	2911	18.40
11	A	3009	2905	49.85
12	A	3008	2903	34.34
13	A	1543	1490	11.74
14	A	1530	1477	2.40
15	A	1525	1472	3.51
16	A	1520	1467	6.08
17	A	1518	1465	3.14
18	A	1503	1450	5.38
19	A	1431	1381	1.19
20	A	1426	1376	1.32
21	A	1417	1368	1.58
22	A	1405	1357	1.25
23	A	1401	1352	0.71
24	A	1389	1341	8.09
25	A	1318	1272	3.75
26	A	1311	1266	0.54
27	A	1282	1238	1.14
28	A	1261	1217	8.43
29	A	1246	1203	0.73
30	A	1211	1169	3.43
31	A	1169	1128	16.94
32	A	1132	1093	6.10
33	A	1106	1067	39.56
34	A	1055	1018	1.65
35	A	1046	1010	18.48
36	A	997	962	13.61
37	A	980	946	32.54
38	A	916	885	1.38
39	A	898	867	2.55
40	A	842	813	1.22
41	A	837	808	0.91
42	A	790	762	9.99
43	A	734	709	3.21
44	A	545	526	8.05
45	A	503	486	2.91
46	A	404	390	2.40
47	A	346	334	1.22
48	A	311	301	0.31
49	A	264	255	4.19
50	A	184	178	2.74
51	A	136	131	5.95

Unscaled Zero Point Vibrational Energy (zpe) 38551.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 37213.8 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/SDD

A	B	C
0.10664	0.09565	0.05807

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.744	-1.272	-0.508
C2	-1.748	-0.279	-0.039
C3	-1.135	1.077	0.437
C4	0.105	1.539	-0.401
C5	1.452	0.933	0.128
C6	1.623	-0.602	-0.114
C7	0.434	-1.468	0.386
H8	-2.378	-0.127	-0.931
H9	-2.361	-0.730	0.767
H10	-1.941	1.836	0.373
H11	-0.840	1.012	1.503
H12	-0.036	1.266	-1.466
H13	0.182	2.642	-0.340
H14	2.297	1.456	-0.362
H15	1.523	1.144	1.216
H16	1.732	-0.798	-1.198
H17	2.552	-0.944	0.389
H18	0.167	-1.240	1.438
H19	0.673	-2.542	0.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4883	2.5623	2.9381	3.1763	2.4919	1.4918	2.0391	2.1300	3.4453	3.0450	2.8032	4.0256	4.0882	3.7349	2.6141	3.4322	2.1492	2.0681
C2	1.4883		1.5622	2.6211	3.4257	3.3878	2.5213	1.1024	1.1093	2.1632	2.2067	2.7114	3.5138	4.4136	3.7814	3.7051	4.3726	2.6027	3.3315
C3	2.5623	1.5622		1.5670	2.6093	3.2761	2.9906	2.2058	2.2090	1.1089	1.1082	2.2054	2.1880	3.5449	2.7709	3.7966	4.2053	2.8407	4.0479
C4	2.9381	2.6211	1.5670		1.5679	2.6397	3.1252	3.0366	3.5497	2.2085	2.1903	1.1079	1.1078	2.1938	2.1866	2.9566	3.5738	3.3331	4.1793
C5	3.1763	3.4257	2.6093	1.5679		1.5634	2.6207	4.1120	4.2090	3.5195	2.6735	2.2055	2.1796	1.1085	1.1107	2.1986	2.1913	2.8445	3.5656
C6	2.4919	3.3878	3.2761	2.6397	1.5634		1.5538	4.1111	4.0831	4.3460	3.3595	2.8410	3.5569	2.1794	2.1968	1.1072	1.1102	2.2218	2.2001
C7	1.4918	2.5213	2.9906	3.1252	2.6207	1.5538		3.3819	2.9163	4.0694	3.0038	3.3351	4.1812	3.5469	2.9491	2.1545	2.1824	1.1093	1.1032
H8	2.0391	1.1024	2.2058	3.0366	4.1120	4.1111	3.3819		1.8027	2.3970	3.0965	2.7762	3.8169	4.9684	4.6304	4.1730	5.1686	3.6507	4.0813
H9	2.1300	1.1093	2.2090	3.5497	4.2090	4.0831	2.9163	1.8027		2.6304	2.4276	3.7918	4.3667	5.2689	4.3362	4.5417	4.9330	2.6651	3.5643
H10	3.4453	2.1632	1.1089	2.2085	3.5195	4.3460	4.0694	2.3970	2.6304		1.7802	2.7083	2.3803	4.3188	3.6319	4.7858	5.2839	3.8787	5.0995
H11	3.0450	2.2067	1.1082	2.1903	2.6735	3.3595	3.0038	3.0965	2.4276	1.7802		3.0860	2.6639	3.6767	2.3837	4.1459	4.0709	2.4682	4.0449
H12	2.8032	2.7114	2.2054	1.1079	2.2055	2.8410	3.3351	2.7762	3.7918	2.7083	3.0860		1.7914	2.5885	3.1046	2.7314	3.8759	3.8411	4.2576
H13	4.0256	3.5138	2.1880	1.1078	2.1796	3.5569	4.1812	3.8169	4.3667	2.3803	2.6639	1.7914		2.4255	2.5423	3.8698	4.3595	4.2701	5.2465
H14	4.0882	4.4136	3.5449	2.1938	1.1085	2.1794	3.5469	4.9684	5.2689	4.3188	3.6767	2.5885	2.4255		1.7856	2.4693	2.5270	3.8793	4.3660
H15	3.7349	3.7814	2.7709	2.1866	1.1107	2.1968	2.9491	4.6304	4.3362	3.6319	2.3837	3.1046	2.5423	1.7856		3.1052	2.4699	2.7518	3.8914
H16	2.6141	3.7051	3.7966	2.9566	2.1986	1.1072	2.1545	4.1730	4.5417	4.7858	4.1459	2.7314	3.8698	2.4693	3.1052		1.7920	3.0973	2.5325
H17	3.4322	4.3726	4.2053	3.5738	2.1913	1.1102	2.1824	5.1686	4.9330	5.2839	4.0709	3.8759	4.3595	2.5270	2.4699	1.7920		2.6227	2.4690
H18	2.1492	2.6027	2.8407	3.3331	2.8445	2.2218	1.1093	3.6507	2.6651	3.8787	2.4682	3.8411	4.2701	3.8793	2.7518	3.0973	2.6227		1.7999
H19	2.0681	3.3315	4.0479	4.1793	3.5656	2.2001	1.1032	4.0813	3.5643	5.0995	4.0449	4.2576	5.2465	4.3660	3.8914	2.5325	2.4690	1.7999

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.248	O1	C2	H8	102.809
O1	C2	H9	109.300	O1	C7	C6	109.796
O1	C7	H18	110.573	O1	C7	H19	104.683
C2	O1	C7	115.564	C2	C3	C4	113.777
C2	C3	H10	106.940	C2	C3	H11	110.292
C3	C2	H8	110.560	C3	C2	H9	110.413
C3	C4	C5	112.680	C3	C4	H12	109.883
C3	C4	H13	108.552	C4	C3	H10	110.071
C4	C3	H11	108.707	C4	C5	C6	114.914
C4	C5	H14	108.898	C4	C5	H15	108.217
C5	C4	H12	109.827	C5	C4	H13	107.851
C5	C6	C7	114.434	C5	C6	H16	109.645
C5	C6	H17	108.913	C6	C5	H14	108.103
C6	C5	H15	109.297	C6	C7	H18	112.004
C6	C7	H19	110.651	C7	C6	H16	106.932
C7	C6	H17	108.877	H8	C2	H9	109.195
H10	C3	H11	106.826	H12	C4	H13	107.906
H14	C5	H15	107.144	H16	C6	H17	107.839
H18	C7	H19	108.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)