CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-56.586797
Energy at 298.15K
HF Energy	-55.610629
Nuclear repulsion energy	186.978481

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	2991	68.40
2	A	3128	2980	75.61
3	A	3124	2977	10.24
4	A	3119	2972	48.99
5	A	3110	2963	20.92
6	A	3102	2956	38.23
7	A	3067	2922	24.51
8	A	3060	2916	45.32
9	A	3056	2912	49.44
10	A	3044	2901	26.65
11	A	3043	2899	34.53
12	A	3026	2883	77.96
13	A	1555	1481	7.87
14	A	1540	1467	2.14
15	A	1534	1461	5.90
16	A	1529	1456	4.96
17	A	1524	1452	5.36
18	A	1507	1436	3.43
19	A	1433	1365	5.35
20	A	1421	1354	3.90
21	A	1420	1353	6.78
22	A	1411	1345	7.36
23	A	1399	1333	0.86
24	A	1369	1304	0.41
25	A	1333	1270	3.81
26	A	1322	1260	6.93
27	A	1294	1233	2.10
28	A	1278	1218	20.84
29	A	1253	1194	2.29
30	A	1213	1156	4.94
31	A	1186	1130	72.18
32	A	1148	1094	33.38
33	A	1134	1080	8.06
34	A	1062	1012	8.66
35	A	1040	991	5.79
36	A	1026	978	14.89
37	A	995	948	11.00
38	A	912	869	1.88
39	A	909	866	1.90
40	A	867	826	2.33
41	A	834	795	4.10
42	A	819	780	7.82
43	A	765	729	1.17
44	A	556	529	6.27
45	A	506	482	2.12
46	A	418	398	1.90
47	A	359	342	0.66
48	A	317	302	0.08
49	A	265	252	2.89
50	A	192	183	2.51
51	A	160	153	2.67

Unscaled Zero Point Vibrational Energy (zpe) 38910.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 37074.0 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/CEP-121G*

A	B	C
0.11077	0.09940	0.06044

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.798	-1.187	-0.519
C2	-1.712	-0.194	-0.031
C3	-1.046	1.118	0.429
C4	0.197	1.507	-0.398
C5	1.485	0.834	0.122
C6	1.553	-0.689	-0.091
C7	0.305	-1.458	0.364
H8	-2.373	-0.001	-0.884
H9	-2.321	-0.614	0.788
H10	-1.809	1.907	0.369
H11	-0.761	1.051	1.487
H12	0.040	1.256	-1.455
H13	0.334	2.595	-0.341
H14	2.356	1.292	-0.368
H15	1.580	1.056	1.196
H16	1.689	-0.909	-1.158
H17	2.431	-1.090	0.437
H18	0.041	-1.223	1.407
H19	0.488	-2.537	0.298

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4351	2.5050	2.8747	3.1154	2.4410	1.4388	2.0047	2.0868	3.3740	3.0052	2.7472	3.9521	4.0139	3.6909	2.5827	3.3692	2.1012	2.0356
C2	1.4351		1.5421	2.5834	3.3617	3.3033	2.4133	1.0956	1.1030	2.1411	2.1817	2.6837	3.4734	4.3438	3.7288	3.6537	4.2650	2.4905	3.2310
C3	2.5050	1.5421		1.5425	2.5654	3.2086	2.9101	2.1761	2.1802	1.0989	1.0982	2.1793	2.1633	3.4982	2.7364	3.7565	4.1194	2.7612	3.9668
C4	2.8747	2.5834	1.5425		1.5432	2.5997	3.0633	3.0188	3.4988	2.1843	2.1625	1.0984	1.0980	2.1698	2.1575	2.9400	3.5262	3.2769	4.1144
C5	3.1154	3.3617	2.5654	1.5432		1.5397	2.5889	4.0727	4.1258	3.4731	2.6366	2.1794	2.1540	1.0987	1.1008	2.1723	2.1672	2.8231	3.5202
C6	2.4410	3.3033	3.2086	2.5997	1.5397		1.5345	4.0635	3.9732	4.2730	3.2971	2.8163	3.5124	2.1550	2.1683	1.0981	1.1003	2.1947	2.1684
C7	1.4388	2.4133	2.9101	3.0633	2.5889	1.5345		3.2940	2.7910	3.9742	2.9478	3.2777	4.1141	3.5068	2.9382	2.1291	2.1588	1.1014	1.0968
H8	2.0047	1.0956	2.1761	3.0188	4.0727	4.0635	3.2940		1.7808	2.3510	3.0538	2.7800	3.7897	4.9288	4.5893	4.1706	5.0996	3.5452	4.0013
H9	2.0868	1.1030	2.1802	3.4988	4.1258	3.9732	2.7910	1.7808		2.6060	2.3861	3.7551	4.3152	5.1802	4.2624	4.4668	4.7888	2.5170	3.4394
H10	3.3740	2.1411	1.0989	2.1843	3.4731	4.2730	3.9742	2.3510	2.6060		1.7562	2.6781	2.3604	4.2740	3.5909	4.7433	5.1930	3.7819	5.0034
H11	3.0052	2.1817	1.0982	2.1625	2.6366	3.2971	2.9478	3.0538	2.3861	1.7562		3.0562	2.6319	3.6343	2.3583	4.1034	3.9837	2.4124	3.9806
H12	2.7472	2.6837	2.1793	1.0984	2.1794	2.8163	3.2777	2.7800	3.7551	2.6781	3.0562		1.7668	2.5581	3.0719	2.7370	3.8468	3.7867	4.2025
H13	3.9521	3.4734	2.1633	1.0980	2.1540	3.5124	4.1141	3.7897	4.3152	2.3604	2.6319	1.7668		2.4056	2.5069	3.8449	4.3108	4.2101	5.1746
H14	4.0139	4.3438	3.4982	2.1698	1.0987	2.1550	3.5068	4.9288	5.1802	4.2740	3.6343	2.5581	2.4056		1.7612	2.4316	2.5147	3.8512	4.3119
H15	3.6909	3.7288	2.7364	2.1575	1.1008	2.1683	2.9382	4.5893	4.2624	3.5909	2.3583	3.0719	2.5069	1.7612		3.0682	2.4296	2.7578	3.8610
H16	2.5827	3.6537	3.7565	2.9400	2.1723	1.0981	2.1291	4.1706	4.4668	4.7433	4.1034	2.7370	3.8449	2.4316	3.0682		1.7692	3.0654	2.4931
H17	3.3692	4.2650	4.1194	3.5262	2.1672	1.1003	2.1588	5.0996	4.7888	5.1930	3.9837	3.8468	4.3108	2.5147	2.4296	1.7692		2.5829	2.4274
H18	2.1012	2.4905	2.7612	3.2769	2.8231	2.1947	1.1014	3.5452	2.5170	3.7819	2.4124	3.7867	4.2101	3.8512	2.7578	3.0654	2.5829		1.7766
H19	2.0356	3.2310	3.9668	4.1144	3.5202	2.1684	1.0968	4.0013	3.4394	5.0034	3.9806	4.2025	5.1746	4.3119	3.8610	2.4931	2.4274	1.7766

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.527	O1	C2	H8	103.965
O1	C2	H9	109.916	O1	C7	C6	110.322
O1	C7	H18	110.922	O1	C7	H19	106.011
C2	O1	C7	114.222	C2	C3	C4	113.755
C2	C3	H10	107.137	C2	C3	H11	110.314
C3	C2	H8	110.028	C3	C2	H9	109.915
C3	C4	C5	112.479	C3	C4	H12	110.086
C3	C4	H13	108.853	C4	C3	H10	110.440
C4	C3	H11	108.788	C4	C5	C6	114.973
C4	C5	H14	109.276	C4	C5	H15	108.213
C5	C4	H12	110.049	C5	C4	H13	108.095
C5	C6	C7	114.734	C5	C6	H16	109.745
C5	C6	H17	109.216	C6	C5	H14	108.369
C6	C5	H15	109.276	C6	C7	H18	111.680
C6	C7	H19	109.872	C7	C6	H16	106.772
C7	C6	H17	108.919	H8	C2	H9	108.189
H10	C3	H11	106.133	H12	C4	H13	107.106
H14	C5	H15	106.399	H16	C6	H17	107.176
H18	C7	H19	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)