CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.565061
Energy at 298.15K
HF Energy	-309.146984
Nuclear repulsion energy	337.624704

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	2960	48.01
2	A	3131	2951	47.17
3	A	3127	2948	3.06
4	A	3123	2945	49.11
5	A	3117	2939	8.80
6	A	3112	2933	32.36
7	A	3073	2897	27.44
8	A	3071	2895	22.97
9	A	3067	2891	21.61
10	A	3055	2880	22.32
11	A	3047	2873	33.62
12	A	3032	2859	68.59
13	A	1531	1443	6.74
14	A	1523	1435	3.39
15	A	1507	1421	7.66
16	A	1501	1415	5.91
17	A	1496	1410	4.97
18	A	1483	1398	3.68
19	A	1426	1344	3.77
20	A	1412	1331	5.91
21	A	1406	1326	3.20
22	A	1397	1317	1.36
23	A	1389	1309	0.25
24	A	1371	1292	0.21
25	A	1338	1262	4.49
26	A	1328	1252	12.07
27	A	1300	1225	5.15
28	A	1282	1209	17.61
29	A	1251	1180	1.92
30	A	1215	1145	9.72
31	A	1195	1127	86.64
32	A	1150	1084	13.02
33	A	1141	1076	6.35
34	A	1070	1009	8.01
35	A	1044	984	4.23
36	A	1038	979	15.78
37	A	1001	943	8.33
38	A	922	869	3.27
39	A	918	866	0.68
40	A	878	828	2.13
41	A	842	794	3.99
42	A	829	781	7.07
43	A	775	731	0.98
44	A	569	536	5.80
45	A	508	479	2.13
46	A	425	400	1.52
47	A	359	338	0.62
48	A	326	307	0.12
49	A	272	256	2.10
50	A	198	187	1.89
51	A	157	148	2.95

Unscaled Zero Point Vibrational Energy (zpe) 38934.1 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 36703.1 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/6-311+G(3df,2p)

A	B	C
0.11343	0.10177	0.06184

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

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.790	-1.177	-0.498
C2	-1.692	-0.191	-0.042
C3	-1.034	1.102	0.424
C4	0.196	1.493	-0.389
C5	1.467	0.822	0.122
C6	1.534	-0.681	-0.100
C7	0.303	-1.439	0.360
H8	-2.334	0.009	-0.897
H9	-2.319	-0.597	0.760
H10	-1.794	1.883	0.372
H11	-0.750	1.029	1.475
H12	0.041	1.253	-1.443
H13	0.332	2.573	-0.327
H14	2.337	1.284	-0.349
H15	1.553	1.032	1.192
H16	1.656	-0.894	-1.164
H17	2.411	-1.085	0.409
H18	0.050	-1.200	1.398
H19	0.489	-2.511	0.307

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	2.4705	2.8488	3.0789	2.4093	1.4146	1.9872	2.0631	3.3363	2.9602	2.7361	3.9186	3.9818	3.6371	2.5505	3.3289	2.0746	2.0162
C2	1.4116		1.5237	2.5539	3.3217	3.2626	2.3868	1.0888	1.0958	2.1181	2.1623	2.6550	3.4383	4.3008	3.6806	3.5994	4.2233	2.4749	3.2028
C3	2.4705	1.5237		1.5255	2.5351	3.1694	2.8718	2.1521	2.1569	1.0912	1.0914	2.1591	2.1440	3.4629	2.6999	3.7064	4.0810	2.7251	3.9227
C4	2.8488	2.5539	1.5255		1.5257	2.5688	3.0281	2.9774	3.4667	2.1659	2.1417	1.0920	1.0904	2.1511	2.1343	2.9032	3.4918	3.2361	4.0751
C5	3.0789	3.3217	2.5351	1.5257		1.5209	2.5542	4.0192	4.0940	3.4386	2.6062	2.1611	2.1348	1.0911	1.0937	2.1526	2.1475	2.7800	3.4790
C6	2.4093	3.2626	3.1694	2.5688	1.5209		1.5166	4.0087	3.9485	4.2272	3.2591	2.7875	3.4763	2.1369	2.1456	1.0914	1.0924	2.1717	2.1464
C7	1.4146	2.3868	2.8718	3.0281	2.5542	1.5166		3.2607	2.7830	3.9286	2.9056	3.2502	4.0708	3.4712	2.8909	2.1090	2.1381	1.0948	1.0897
H8	1.9872	1.0888	2.1521	2.9774	4.0192	4.0087	3.2607		1.7644	2.3278	3.0297	2.7358	3.7434	4.8726	4.5305	4.0992	5.0421	3.5238	3.9712
H9	2.0631	1.0958	2.1569	3.4667	4.0940	3.9485	2.7830	1.7644		2.5653	2.3704	3.7205	4.2740	5.1425	4.2234	4.4257	4.7687	2.5271	3.4284
H10	3.3363	2.1181	1.0912	2.1659	3.4386	4.2272	3.9286	2.3278	2.5653		1.7424	2.6563	2.3421	4.2355	3.5497	4.6872	5.1476	3.7368	4.9526
H11	2.9602	2.1623	1.0914	2.1417	2.6062	3.2591	2.9056	3.0297	2.3704	1.7424		3.0316	2.6092	3.5948	2.3209	4.0558	3.9501	2.3699	3.9284
H12	2.7361	2.6550	2.1591	1.0920	2.1611	2.7875	3.2502	2.7358	3.7205	2.6563	3.0316		1.7530	2.5434	3.0464	2.7007	3.8099	3.7537	4.1750
H13	3.9186	3.4383	2.1440	1.0904	2.1348	3.4763	4.0708	3.7434	4.2740	2.3421	2.6092	1.7530		2.3835	2.4855	3.8042	4.2721	4.1593	5.1264
H14	3.9818	4.3008	3.4629	2.1511	1.0911	2.1369	3.4712	4.8726	5.1425	4.2355	3.5948	2.5434	2.3835		1.7473	2.4226	2.4884	3.8016	4.2715
H15	3.6371	3.6806	2.6999	2.1343	1.0937	2.1456	2.8909	4.5305	4.2234	3.5497	2.3209	3.0464	2.4855	1.7473		3.0444	2.4149	2.6988	3.8036
H16	2.5505	3.5994	3.7064	2.9032	2.1526	1.0914	2.1090	4.0992	4.4257	4.6872	4.0558	2.7007	3.8042	2.4226	3.0444		1.7551	3.0390	2.4779
H17	3.3289	4.2233	4.0810	3.4918	2.1475	1.0924	2.1381	5.0421	4.7687	5.1476	3.9501	3.8099	4.2721	2.4884	2.4149	1.7551		2.5628	2.3956
H18	2.0746	2.4749	2.7251	3.2361	2.7800	2.1717	1.0948	3.5238	2.5271	3.7368	2.3699	3.7537	4.1593	3.8016	2.6988	3.0390	2.5628		1.7610
H19	2.0162	3.2028	3.9227	4.0751	3.4790	2.1464	1.0897	3.9712	3.4284	4.9526	3.9284	4.1750	5.1264	4.2715	3.8036	2.4779	2.3956	1.7610

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.581	O1	C2	H8	104.523
O1	C2	H9	110.095	O1	C7	C6	110.509
O1	C7	H18	110.887	O1	C7	H19	106.517
C2	O1	C7	115.238	C2	C3	C4	113.765
C2	C3	H10	107.033	C2	C3	H11	110.464
C3	C2	H8	109.812	C3	C2	H9	109.779
C3	C4	C5	112.368	C3	C4	H12	110.046
C3	C4	H13	108.953	C4	C3	H10	110.635
C4	C3	H11	108.717	C4	C5	C6	114.952
C4	C5	H14	109.450	C4	C5	H15	107.997
C5	C4	H12	110.190	C5	C4	H13	108.224
C5	C6	C7	114.469	C5	C6	H16	109.892
C5	C6	H17	109.431	C6	C5	H14	108.672
C6	C5	H15	109.202	C6	C7	H18	111.511
C6	C7	H19	109.799	C7	C6	H16	106.801
C7	C6	H17	108.989	H8	C2	H9	107.740
H10	C3	H11	105.940	H12	C4	H13	106.883
H14	C5	H15	106.214	H16	C6	H17	106.975
H18	C7	H19	107.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)