CCCBDB calculation results Page

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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-310.179675
Energy at 298.15K
HF Energy	-309.063303
Nuclear repulsion energy	333.948501

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 CCSD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2951	76.82
2	A	3107	2944	58.82
3	A	3103	2939	5.51
4	A	3097	2934	67.52
5	A	3091	2929	23.88
6	A	3087	2924	35.48
7	A	3058	2897	16.57
8	A	3053	2892	31.92
9	A	3051	2890	36.64
10	A	3036	2876	21.39
11	A	3029	2870	37.72
12	A	3008	2850	69.42
13	A	1514	1434	4.03
14	A	1502	1423	1.37
15	A	1493	1414	4.23
16	A	1487	1409	4.49
17	A	1482	1404	4.19
18	A	1470	1392	1.84
19	A	1433	1357	7.23
20	A	1417	1342	13.15
21	A	1415	1341	4.28
22	A	1404	1330	6.01
23	A	1393	1320	1.34
24	A	1365	1293	0.43
25	A	1334	1264	3.77
26	A	1320	1251	19.38
27	A	1295	1227	2.69
28	A	1278	1211	28.36
29	A	1251	1185	2.69
30	A	1215	1151	16.12
31	A	1203	1140	74.20
32	A	1149	1088	8.10
33	A	1140	1080	5.58
34	A	1066	1010	7.66
35	A	1045	990	12.73
36	A	1037	983	4.17
37	A	999	946	7.56
38	A	918	870	3.85
39	A	912	864	0.21
40	A	875	829	2.41
41	A	844	799	3.79
42	A	822	779	4.68
43	A	772	732	0.86
44	A	571	541	5.49
45	A	506	479	2.13
46	A	420	398	1.61
47	A	361	342	0.56
48	A	325	308	0.06
49	A	270	256	2.49
50	A	195	185	2.44
51	A	151	143	1.98

Unscaled Zero Point Vibrational Energy (zpe) 38742.5 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 36700.7 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 CCSD/cc-pVDZ

A	B	C
0.11061	0.09996	0.06045

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.765	-1.196	-0.511
C2	-1.696	-0.243	-0.027
C3	-1.081	1.101	0.414
C4	0.166	1.516	-0.391
C5	1.461	0.861	0.129
C6	1.565	-0.657	-0.092
C7	0.335	-1.455	0.353
H8	-2.383	-0.075	-0.876
H9	-2.296	-0.669	0.806
H10	-1.872	1.870	0.322
H11	-0.812	1.069	1.488
H12	0.022	1.282	-1.464
H13	0.284	2.614	-0.318
H14	2.333	1.347	-0.350
H15	1.544	1.079	1.214
H16	1.710	-0.869	-1.169
H17	2.459	-1.043	0.437
H18	0.074	-1.242	1.411
H19	0.550	-2.537	0.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4178	2.4962	2.8701	3.0980	2.4281	1.4226	2.0018	2.0877	3.3646	3.0220	2.7687	3.9567	4.0112	3.6720	2.5817	3.3639	2.0983	2.0375
C2	1.4178		1.5416	2.5869	3.3481	3.2878	2.3954	1.1046	1.1123	2.1484	2.1905	2.7089	3.4881	4.3432	3.7127	3.6464	4.2567	2.4901	3.2248
C3	2.4962	1.5416		1.5415	2.5696	3.2170	2.9223	2.1768	2.1820	1.1070	1.1078	2.1855	2.1659	3.5076	2.7447	3.7652	4.1390	2.7959	3.9887
C4	2.8701	2.5869	1.5415		1.5419	2.6022	3.0676	3.0432	3.5029	2.1880	2.1652	1.1077	1.1065	2.1745	2.1603	2.9461	3.5353	3.2962	4.1263
C5	3.0980	3.3481	2.5696	1.5419		1.5378	2.5852	4.0817	4.1130	3.4879	2.6571	2.1877	2.1576	1.1070	1.1099	2.1769	2.1724	2.8271	3.5217
C6	2.4281	3.2878	3.2170	2.6022	1.5378		1.5323	4.0668	3.9642	4.2862	3.3361	2.8328	3.5200	2.1614	2.1723	1.1073	1.1082	2.1966	2.1688
C7	1.4226	2.3954	2.9223	3.0676	2.5852	1.5323		3.2863	2.7828	3.9906	2.9961	3.2999	4.1240	3.5123	2.9366	2.1333	2.1651	1.1106	1.1056
H8	2.0018	1.1046	2.1768	3.0432	4.0817	4.0668	3.2863		1.7864	2.3406	3.0600	2.8226	3.8283	4.9534	4.5954	4.1795	5.1092	3.5537	3.9993
H9	2.0877	1.1123	2.1820	3.5029	4.1130	3.9642	2.7828	1.7864		2.6191	2.3850	3.7859	4.3245	5.1798	4.2388	4.4711	4.7838	2.5120	3.4441
H10	3.3646	2.1484	1.1070	2.1880	3.4879	4.2862	3.9906	2.3406	2.6191		1.7670	2.6692	2.3696	4.2908	3.6181	4.7495	5.2210	3.8282	5.0284
H11	3.0220	2.1905	1.1078	2.1652	2.6571	3.3361	2.9961	3.0600	2.3850	1.7670		3.0751	2.6172	3.6539	2.3724	4.1449	4.0337	2.4766	4.0399
H12	2.7687	2.7089	2.1855	1.1077	2.1877	2.8328	3.2999	2.8226	3.7859	2.6692	3.0751		1.7772	2.5667	3.0871	2.7502	3.8681	3.8262	4.2311
H13	3.9567	3.4881	2.1659	1.1065	2.1576	3.5200	4.1240	3.8283	4.3245	2.3696	2.6172	1.7772		2.4091	2.5075	3.8584	4.3215	4.2309	5.1922
H14	4.0112	4.3432	3.5076	2.1745	1.1070	2.1614	3.5123	4.9534	5.1798	4.2908	3.6539	2.5667	2.4091		1.7722	2.4427	2.5198	3.8610	4.3199
H15	3.6720	3.7127	2.7447	2.1603	1.1099	2.1723	2.9366	4.5954	4.2388	3.6181	2.3724	3.0871	2.5075	1.7722		3.0821	2.4384	2.7543	3.8649
H16	2.5817	3.6464	3.7652	2.9461	2.1769	1.1073	2.1333	4.1795	4.4711	4.7495	4.1449	2.7502	3.8584	2.4427	3.0821		1.7806	3.0780	2.4957
H17	3.3639	4.2567	4.1390	3.5353	2.1724	1.1082	2.1651	5.1092	4.7838	5.2210	4.0337	3.8681	4.3215	2.5198	2.4384	1.7806		2.5838	2.4292
H18	2.0983	2.4901	2.7959	3.2962	2.8271	2.1966	1.1106	3.5537	2.5120	3.8282	2.4766	3.8262	4.2309	3.8610	2.7543	3.0780	2.5838		1.7844
H19	2.0375	3.2248	3.9887	4.1263	3.5217	2.1688	1.1056	3.9993	3.4441	5.0284	4.0399	4.2311	5.1922	4.3199	3.8649	2.4957	2.4292	1.7844

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.956	O1	C2	H8	104.363
O1	C2	H9	110.630	O1	C7	C6	110.461
O1	C7	H18	111.261	O1	C7	H19	106.723
C2	O1	C7	114.988	C2	C3	C4	114.082
C2	C3	H10	107.281	C2	C3	H11	110.471
C3	C2	H8	109.594	C3	C2	H9	109.555
C3	C4	C5	112.894	C3	C4	H12	110.094
C3	C4	H13	108.646	C4	C3	H10	110.333
C4	C3	H11	108.517	C4	C5	C6	115.337
C4	C5	H14	109.251	C4	C5	H15	108.003
C5	C4	H12	110.236	C5	C4	H13	107.984
C5	C6	C7	114.719	C5	C6	H16	109.705
C5	C6	H17	109.304	C6	C5	H14	108.519
C6	C5	H15	109.195	C6	C7	H18	111.428
C6	C7	H19	109.544	C7	C6	H16	106.736
C7	C6	H17	109.109	H8	C2	H9	107.380
H10	C3	H11	105.844	H12	C4	H13	106.764
H14	C5	H15	106.149	H16	C6	H17	106.973
H18	C7	H19	107.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)