CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-310.534650
Energy at 298.15K
HF Energy	-309.152051
Nuclear repulsion energy	338.180417

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2977	48.44
2	A	3126	2967	52.46
3	A	3123	2965	7.40
4	A	3119	2962	61.00
5	A	3113	2956	14.32
6	A	3110	2952	28.29
7	A	3082	2926	24.67
8	A	3080	2924	19.84
9	A	3078	2923	14.92
10	A	3062	2907	18.26
11	A	3050	2895	31.28
12	A	3036	2882	69.09
13	A	1535	1458	5.90
14	A	1527	1450	3.57
15	A	1512	1436	6.26
16	A	1507	1430	6.62
17	A	1500	1424	4.56
18	A	1490	1415	3.06
19	A	1430	1358	3.25
20	A	1415	1344	7.44
21	A	1411	1339	3.35
22	A	1401	1330	1.21
23	A	1392	1322	0.14
24	A	1373	1303	0.10
25	A	1343	1275	4.53
26	A	1334	1267	9.86
27	A	1305	1239	3.67
28	A	1287	1222	18.54
29	A	1255	1192	2.31
30	A	1219	1157	9.23
31	A	1198	1137	87.86
32	A	1153	1094	9.73
33	A	1145	1087	8.31
34	A	1074	1019	8.06
35	A	1049	995	5.95
36	A	1042	989	13.28
37	A	1001	950	8.42
38	A	923	877	3.18
39	A	919	873	0.59
40	A	879	835	1.91
41	A	844	801	3.78
42	A	830	788	6.61
43	A	776	736	0.86
44	A	567	538	5.52
45	A	505	479	2.07
46	A	424	402	1.50
47	A	360	342	0.65
48	A	325	309	0.10
49	A	268	255	2.06
50	A	198	188	1.86
51	A	158	150	2.72

Unscaled Zero Point Vibrational Energy (zpe) 38992.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 37019.4 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/cc-pVTZ

A	B	C
0.11370	0.10214	0.06206

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.787	-1.176	-0.504
C2	-1.688	-0.194	-0.038
C3	-1.033	1.098	0.425
C4	0.192	1.492	-0.390
C5	1.463	0.824	0.118
C6	1.533	-0.678	-0.095
C7	0.304	-1.437	0.359
H8	-2.332	0.010	-0.888
H9	-2.310	-0.599	0.764
H10	-1.792	1.876	0.380
H11	-0.741	1.023	1.471
H12	0.035	1.250	-1.440
H13	0.327	2.569	-0.328
H14	2.329	1.282	-0.355
H15	1.548	1.037	1.185
H16	1.659	-0.894	-1.154
H17	2.406	-1.075	0.420
H18	0.049	-1.200	1.394
H19	0.493	-2.506	0.305

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4116	2.4689	2.8438	3.0738	2.4072	1.4152	1.9850	2.0639	3.3325	2.9557	2.7265	3.9107	3.9711	3.6328	2.5463	3.3255	2.0741	2.0156
C2	1.4116		1.5209	2.5492	3.3149	3.2570	2.3811	1.0855	1.0927	2.1143	2.1573	2.6487	3.4315	4.2906	3.6711	3.5967	4.2126	2.4657	3.1966
C3	2.4689	1.5209		1.5230	2.5298	3.1636	2.8671	2.1442	2.1507	1.0878	1.0886	2.1542	2.1398	3.4557	2.6907	3.7028	4.0685	2.7189	3.9157
C4	2.8438	2.5492	1.5230		1.5234	2.5680	3.0254	2.9695	3.4584	2.1626	2.1340	1.0888	1.0872	2.1472	2.1269	2.9035	3.4856	3.2326	4.0690
C5	3.0738	3.3149	2.5298	1.5234		1.5189	2.5524	4.0102	4.0837	3.4312	2.5938	2.1564	2.1297	1.0876	1.0906	2.1468	2.1418	2.7791	3.4733
C6	2.4072	3.2570	3.1636	2.5680	1.5189		1.5138	4.0049	3.9379	4.2195	3.2425	2.7877	3.4717	2.1320	2.1399	1.0880	1.0889	2.1655	2.1403
C7	1.4152	2.3811	2.8671	3.0254	2.5524	1.5138		3.2551	2.7745	3.9206	2.8946	3.2449	4.0647	3.4649	2.8897	2.1022	2.1342	1.0919	1.0865
H8	1.9850	1.0855	2.1442	2.9695	4.0102	4.0049	3.2551		1.7598	2.3201	3.0203	2.7289	3.7331	4.8610	4.5171	4.1012	5.0339	3.5127	3.9663
H9	2.0639	1.0927	2.1507	3.4584	4.0837	3.9379	2.7745	1.7598		2.5574	2.3644	3.7108	4.2636	5.1288	4.2110	4.4177	4.7524	2.5146	3.4208
H10	3.3325	2.1143	1.0878	2.1626	3.4312	4.2195	3.9206	2.3201	2.5574		1.7390	2.6534	2.3392	4.2276	3.5363	4.6839	5.1321	3.7257	4.9425
H11	2.9557	2.1573	1.0886	2.1340	2.5938	3.2425	2.8946	3.0203	2.3644	1.7390		3.0210	2.6015	3.5809	2.3065	4.0403	3.9257	2.3602	3.9154
H12	2.7265	2.6487	2.1542	1.0888	2.1564	2.7877	3.2449	2.7289	3.7108	2.6534	3.0210		1.7497	2.5379	3.0367	2.7055	3.8065	3.7461	4.1668
H13	3.9107	3.4315	2.1398	1.0872	2.1297	3.4717	4.0647	3.7331	4.2636	2.3392	2.6015	1.7497		2.3796	2.4748	3.8015	4.2619	4.1530	5.1169
H14	3.9711	4.2906	3.4557	2.1472	1.0876	2.1320	3.4649	4.8610	5.1288	4.2276	3.5809	2.5379	2.3796		1.7434	2.4135	2.4829	3.7969	4.2610
H15	3.6328	3.6711	2.6907	2.1269	1.0906	2.1399	2.8897	4.5171	4.2110	3.5363	2.3065	3.0367	2.4748	1.7434		3.0348	2.4050	2.7008	3.7996
H16	2.5463	3.5967	3.7028	2.9035	2.1468	1.0880	2.1022	4.1012	4.4177	4.6839	4.0403	2.7055	3.8015	2.4135	3.0348		1.7511	3.0291	2.4670
H17	3.3255	4.2126	4.0685	3.4856	2.1418	1.0889	2.1342	5.0339	4.7524	5.1321	3.9257	3.8065	4.2619	2.4829	2.4050	1.7511		2.5535	2.3917
H18	2.0741	2.4657	2.7189	3.2326	2.7791	2.1655	1.0919	3.5127	2.5146	3.7257	2.3602	3.7461	4.1530	3.7969	2.7008	3.0291	2.5535		1.7568
H19	2.0156	3.1966	3.9157	4.0690	3.4733	2.1403	1.0865	3.9663	3.4208	4.9425	3.9154	4.1668	5.1169	4.2610	3.7996	2.4670	2.3917	1.7568

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.631	O1	C2	H8	104.533
O1	C2	H9	110.353	O1	C7	C6	110.492
O1	C7	H18	110.989	O1	C7	H19	106.613
C2	O1	C7	114.772	C2	C3	C4	113.751
C2	C3	H10	107.114	C2	C3	H11	110.427
C3	C2	H8	109.571	C3	C2	H9	109.660
C3	C4	C5	112.289	C3	C4	H12	110.023
C3	C4	H13	108.986	C4	C3	H10	110.754
C4	C3	H11	108.451	C4	C5	C6	115.150
C4	C5	H14	109.513	C4	C5	H15	107.765
C5	C4	H12	110.173	C5	C4	H13	108.166
C5	C6	C7	114.626	C5	C6	H16	109.774
C5	C6	H17	109.328	C6	C5	H14	108.636
C6	C5	H15	109.081	C6	C7	H18	111.381
C6	C7	H19	109.697	C7	C6	H16	106.651
C7	C6	H17	109.073	H8	C2	H9	107.784
H10	C3	H11	106.077	H12	C4	H13	107.038
H14	C5	H15	106.338	H16	C6	H17	107.106
H18	C7	H19	107.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)