CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/Def2TZVPP

	hartrees
Energy at 0K	-310.564881
Energy at 298.15K
HF Energy	-309.161702
Nuclear repulsion energy	337.475079

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3139	50.39
2	A	3129	3129	46.61
3	A	3126	3126	6.29
4	A	3120	3120	46.43
5	A	3116	3116	10.37
6	A	3111	3111	30.81
7	A	3075	3075	20.29
8	A	3074	3074	26.50
9	A	3069	3069	21.24
10	A	3057	3057	21.51
11	A	3046	3046	33.82
12	A	3031	3031	66.71
13	A	1523	1523	5.31
14	A	1516	1516	3.94
15	A	1500	1500	6.64
16	A	1494	1494	6.54
17	A	1489	1489	4.58
18	A	1477	1477	3.11
19	A	1427	1427	3.46
20	A	1410	1410	7.62
21	A	1407	1407	2.16
22	A	1397	1397	1.37
23	A	1388	1388	0.33
24	A	1367	1367	0.15
25	A	1338	1338	3.43
26	A	1329	1329	10.03
27	A	1299	1299	3.46
28	A	1282	1282	18.65
29	A	1251	1251	2.22
30	A	1213	1213	8.04
31	A	1190	1190	87.43
32	A	1148	1148	10.71
33	A	1140	1140	9.04
34	A	1068	1068	8.40
35	A	1043	1043	5.65
36	A	1037	1037	14.33
37	A	995	995	8.30
38	A	918	918	3.18
39	A	916	916	0.67
40	A	876	876	1.91
41	A	839	839	3.84
42	A	826	826	6.78
43	A	772	772	0.95
44	A	566	566	5.64
45	A	504	504	2.10
46	A	420	420	1.55
47	A	357	357	0.63
48	A	321	321	0.11
49	A	267	267	2.16
50	A	195	195	2.11
51	A	156	156	2.48

Unscaled Zero Point Vibrational Energy (zpe) 38875.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38875.5 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/Def2TZVPP

A	B	C
0.11324	0.10167	0.06177

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

Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.176	-0.506
C2	-1.692	-0.191	-0.035
C3	-1.033	1.106	0.423
C4	0.198	1.494	-0.391
C5	1.469	0.822	0.121
C6	1.534	-0.684	-0.094
C7	0.300	-1.441	0.358
H8	-2.344	0.009	-0.881
H9	-2.307	-0.598	0.773
H10	-1.791	1.887	0.366
H11	-0.748	1.036	1.473
H12	0.042	1.251	-1.442
H13	0.335	2.572	-0.330
H14	2.336	1.279	-0.354
H15	1.555	1.035	1.188
H16	1.663	-0.898	-1.155
H17	2.406	-1.086	0.423
H18	0.044	-1.205	1.394
H19	0.486	-2.511	0.303

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4146	2.4752	2.8493	3.0820	2.4135	1.4180	1.9879	2.0648	3.3370	2.9682	2.7315	3.9173	3.9796	3.6428	2.5550	3.3316	2.0761	2.0180
C2	1.4146		1.5248	2.5565	3.3233	3.2643	2.3845	1.0867	1.0938	2.1183	2.1610	2.6581	3.4391	4.3000	3.6804	3.6073	4.2195	2.4665	3.2005
C3	2.4752	1.5248		1.5264	2.5370	3.1723	2.8755	2.1501	2.1554	1.0893	1.0896	2.1584	2.1422	3.4626	2.7004	3.7122	4.0785	2.7279	3.9252
C4	2.8493	2.5565	1.5264		1.5266	2.5718	3.0304	2.9843	3.4644	2.1637	2.1397	1.0901	1.0885	2.1495	2.1326	2.9074	3.4919	3.2392	4.0747
C5	3.0820	3.3233	2.5370	1.5266		1.5221	2.5580	4.0260	4.0866	3.4383	2.6060	2.1602	2.1334	1.0892	1.0917	2.1506	2.1467	2.7857	3.4798
C6	2.4135	3.2643	3.1723	2.5718	1.5221		1.5172	4.0175	3.9389	4.2277	3.2596	2.7903	3.4770	2.1360	2.1448	1.0895	1.0906	2.1702	2.1440
C7	1.4180	2.3845	2.8755	3.0304	2.5580	1.5172		3.2604	2.7712	3.9300	2.9118	3.2488	4.0713	3.4716	2.8976	2.1076	2.1365	1.0930	1.0878
H8	1.9879	1.0867	2.1501	2.9843	4.0260	4.0175	3.2604		1.7621	2.3213	3.0237	2.7479	3.7485	4.8783	4.5323	4.1180	5.0460	3.5145	3.9703
H9	2.0648	1.0938	2.1554	3.4644	4.0866	3.9389	2.7712	1.7621		2.5701	2.3642	3.7205	4.2710	5.1334	4.2138	4.4237	4.7510	2.5060	3.4183
H10	3.3370	2.1183	1.0893	2.1637	3.4383	4.2277	3.9300	2.3213	2.5701		1.7419	2.6519	2.3391	4.2331	3.5492	4.6904	5.1432	3.7390	4.9529
H11	2.9682	2.1610	1.0896	2.1397	2.6060	3.2596	2.9118	3.0237	2.3642	1.7419		3.0279	2.6037	3.5932	2.3212	4.0575	3.9443	2.3784	3.9344
H12	2.7315	2.6581	2.1584	1.0901	2.1602	2.7903	3.2488	2.7479	3.7205	2.6519	3.0279		1.7518	2.5395	3.0426	2.7077	3.8117	3.7518	4.1709
H13	3.9173	3.4391	2.1422	1.0885	2.1334	3.4770	4.0713	3.7485	4.2710	2.3391	2.6037	1.7518		2.3824	2.4807	3.8061	4.2700	4.1615	5.1243
H14	3.9796	4.3000	3.4626	2.1495	1.0892	2.1360	3.4716	4.8783	5.1334	4.2331	3.5932	2.5395	2.3824		1.7460	2.4157	2.4904	3.8055	4.2685
H15	3.6428	3.6804	2.7004	2.1326	1.0917	2.1448	2.8976	4.5323	4.2138	3.5492	2.3212	3.0426	2.4807	1.7460		3.0399	2.4103	2.7101	3.8085
H16	2.5550	3.6073	3.7122	2.9074	2.1506	1.0895	2.1076	4.1180	4.4237	4.6904	4.0575	2.7077	3.8061	2.4157	3.0399		1.7536	3.0354	2.4719
H17	3.3316	4.2195	4.0785	3.4919	2.1467	1.0906	2.1365	5.0460	4.7510	5.1432	3.9443	3.8117	4.2700	2.4904	2.4103	1.7536		2.5569	2.3939
H18	2.0761	2.4665	2.7279	3.2392	2.7857	2.1702	1.0930	3.5145	2.5060	3.7390	2.3784	3.7518	4.1615	3.8055	2.7101	3.0354	2.5569		1.7590
H19	2.0180	3.2005	3.9252	4.0747	3.4798	2.1440	1.0878	3.9703	3.4183	4.9529	3.9344	4.1709	5.1243	4.2685	3.8085	2.4719	2.3939	1.7590

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.672	O1	C2	H8	104.503
O1	C2	H9	110.144	O1	C7	C6	110.577
O1	C7	H18	110.888	O1	C7	H19	106.543
C2	O1	C7	114.668	C2	C3	C4	113.829
C2	C3	H10	107.082	C2	C3	H11	110.394
C3	C2	H8	109.695	C3	C2	H9	109.695
C3	C4	C5	112.397	C3	C4	H12	110.040
C3	C4	H13	108.862	C4	C3	H10	110.506
C4	C3	H11	108.602	C4	C5	C6	115.035
C4	C5	H14	109.376	C4	C5	H15	107.914
C5	C4	H12	110.166	C5	C4	H13	108.162
C5	C6	C7	114.629	C5	C6	H16	109.758
C5	C6	H17	109.387	C6	C5	H14	108.627
C6	C5	H15	109.173	C6	C7	H18	111.454
C6	C7	H19	109.674	C7	C6	H16	106.752
C7	C6	H17	108.928	H8	C2	H9	107.823
H10	C3	H11	106.155	H12	C4	H13	107.042
H14	C5	H15	106.371	H16	C6	H17	107.103
H18	C7	H19	107.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)