CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-310.907507
Energy at 298.15K
HF Energy	-310.493506
Nuclear repulsion energy	335.615556

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2973	67.61
2	A	3088	2963	74.65
3	A	3085	2959	6.48
4	A	3080	2955	69.45
5	A	3074	2949	14.52
6	A	3069	2944	39.98
7	A	3044	2920	20.93
8	A	3042	2919	28.43
9	A	3037	2914	25.08
10	A	3024	2901	20.52
11	A	3013	2890	38.17
12	A	2994	2873	75.50
13	A	1525	1463	4.94
14	A	1517	1455	3.32
15	A	1506	1445	5.27
16	A	1501	1440	5.41
17	A	1496	1436	3.80
18	A	1484	1424	2.83
19	A	1427	1369	3.64
20	A	1410	1353	8.20
21	A	1403	1346	2.50
22	A	1397	1340	1.13
23	A	1391	1334	0.38
24	A	1375	1319	0.05
25	A	1335	1281	3.27
26	A	1323	1269	8.55
27	A	1295	1243	3.89
28	A	1278	1226	16.13
29	A	1250	1199	1.86
30	A	1210	1161	4.60
31	A	1176	1128	75.66
32	A	1139	1093	44.30
33	A	1122	1076	4.52
34	A	1055	1012	3.56
35	A	1039	997	8.60
36	A	1017	976	14.40
37	A	995	955	12.92
38	A	914	877	0.18
39	A	907	870	3.05
40	A	860	825	2.42
41	A	836	802	3.74
42	A	818	785	6.49
43	A	761	731	1.30
44	A	568	545	5.82
45	A	504	484	2.03
46	A	415	398	1.48
47	A	353	339	0.60
48	A	322	309	0.12
49	A	273	262	2.21
50	A	190	182	2.20
51	A	139	134	2.23

Unscaled Zero Point Vibrational Energy (zpe) 38587.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 37020.7 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 B2PLYP/cc-pVTZ

A	B	C
0.11138	0.10089	0.06073

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.783	-1.203	-0.491
C2	-1.696	-0.217	-0.036
C3	-1.064	1.105	0.410
C4	0.181	1.515	-0.384
C5	1.462	0.846	0.127
C6	1.551	-0.663	-0.102
C7	0.332	-1.455	0.353
H8	-2.351	-0.043	-0.889
H9	-2.312	-0.621	0.777
H10	-1.836	1.872	0.327
H11	-0.801	1.059	1.469
H12	0.039	1.296	-1.444
H13	0.307	2.596	-0.301
H14	2.326	1.320	-0.342
H15	1.547	1.052	1.199
H16	1.683	-0.867	-1.166
H17	2.435	-1.053	0.408
H18	0.086	-1.247	1.400
H19	0.540	-2.523	0.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4181	2.4928	2.8855	3.1015	2.4266	1.4209	1.9902	2.0692	3.3511	2.9931	2.7974	3.9561	4.0065	3.6560	2.5791	3.3447	2.0816	2.0190
C2	1.4181		1.5319	2.5778	3.3363	3.2777	2.4076	1.0892	1.0966	2.1253	2.1673	2.6983	3.4635	4.3169	3.6951	3.6222	4.2383	2.5100	3.2263
C3	2.4928	1.5319		1.5323	2.5547	3.1970	2.9163	2.1591	2.1608	1.0918	1.0920	2.1658	2.1469	3.4792	2.7278	3.7311	4.1109	2.7989	3.9682
C4	2.8855	2.5778	1.5323		1.5329	2.5880	3.0641	3.0154	3.4817	2.1677	2.1460	1.0922	1.0910	2.1546	2.1411	2.9232	3.5076	3.2895	4.1066
C5	3.1015	3.3363	2.5547	1.5329		1.5286	2.5739	4.0448	4.1007	3.4595	2.6397	2.1674	2.1398	1.0916	1.0941	2.1583	2.1523	2.8096	3.4958
C6	2.4266	3.2777	3.1970	2.5880	1.5286		1.5235	4.0279	3.9614	4.2517	3.3115	2.8147	3.4932	2.1422	2.1521	1.0919	1.0931	2.1777	2.1501
C7	1.4209	2.4076	2.9163	3.0641	2.5739	1.5235		3.2762	2.8045	3.9713	2.9756	3.2991	4.1036	3.4874	2.9118	2.1169	2.1423	1.0954	1.0902
H8	1.9902	1.0892	2.1591	3.0154	4.0448	4.0279	3.2762		1.7634	2.3260	3.0295	2.7946	3.7911	4.9022	4.5553	4.1267	5.0604	3.5537	3.9818
H9	2.0692	1.0966	2.1608	3.4817	4.1007	3.9614	2.8045	1.7634		2.5776	2.3634	3.7589	4.2857	5.1507	4.2271	4.4494	4.7810	2.5558	3.4642
H10	3.3511	2.1253	1.0918	2.1677	3.4595	4.2517	3.9713	2.3260	2.5776		1.7427	2.6421	2.3473	4.2515	3.5885	4.7029	5.1774	3.8180	4.9959
H11	2.9931	2.1673	1.0920	2.1460	2.6397	3.3115	2.9756	3.0295	2.3634	1.7427		3.0412	2.5930	3.6234	2.3639	4.1026	4.0081	2.4725	4.0073
H12	2.7974	2.6983	2.1658	1.0922	2.1674	2.8147	3.2991	2.7946	3.7589	2.6421	3.0412		1.7514	2.5394	3.0527	2.7314	3.8327	3.8155	4.2169
H13	3.9561	3.4635	2.1469	1.0910	2.1398	3.4932	4.1036	3.7911	4.2857	2.3473	2.5930	1.7514		2.3889	2.4841	3.8254	4.2831	4.2085	5.1558
H14	4.0065	4.3169	3.4792	2.1546	1.0916	2.1422	3.4874	4.9022	5.1507	4.2515	3.6234	2.5394	2.3889		1.7470	2.4240	2.4908	3.8264	4.2820
H15	3.6560	3.6951	2.7278	2.1411	1.0941	2.1521	2.9118	4.5553	4.2271	3.5885	2.3639	3.0527	2.4841	1.7470		3.0488	2.4178	2.7314	3.8273
H16	2.5791	3.6222	3.7311	2.9232	2.1583	1.0919	2.1169	4.1267	4.4494	4.7029	4.1026	2.7314	3.8254	2.4240	3.0488		1.7543	3.0466	2.4744
H17	3.3447	4.2383	4.1109	3.5076	2.1523	1.0931	2.1423	5.0604	4.7810	5.1774	4.0081	3.8327	4.2831	2.4908	2.4178	1.7543		2.5574	2.4023
H18	2.0816	2.5100	2.7989	3.2895	2.8096	2.1777	1.0954	3.5537	2.5558	3.8180	2.4725	3.8155	4.2085	3.8264	2.7314	3.0466	2.5574		1.7610
H19	2.0190	3.2263	3.9682	4.1066	3.4958	2.1501	1.0902	3.9818	3.4642	4.9959	4.0073	4.2169	5.1558	4.2820	3.8273	2.4744	2.4023	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	115.293	O1	C2	H8	104.306
O1	C2	H9	110.089	O1	C7	C6	110.962
O1	C7	H18	110.973	O1	C7	H19	106.287
C2	O1	C7	116.002	C2	C3	C4	114.544
C2	C3	H10	107.000	C2	C3	H11	110.252
C3	C2	H8	109.767	C3	C2	H9	109.474
C3	C4	C5	112.906	C3	C4	H12	110.089
C3	C4	H13	108.673	C4	C3	H10	110.264
C4	C3	H11	108.555	C4	C5	C6	115.411
C4	C5	H14	109.206	C4	C5	H15	108.017
C5	C4	H12	110.177	C5	C4	H13	108.087
C5	C6	C7	114.981	C5	C6	H16	109.772
C5	C6	H17	109.233	C6	C5	H14	108.532
C6	C5	H15	109.159	C6	C7	H18	111.471
C6	C7	H19	109.584	C7	C6	H16	106.916
C7	C6	H17	108.800	H8	C2	H9	107.557
H10	C3	H11	105.878	H12	C4	H13	106.684
H14	C5	H15	106.122	H16	C6	H17	106.816
H18	C7	H19	107.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.309
2	C	-0.027
3	C	-0.233
4	C	-0.184
5	C	-0.208
6	C	-0.187
7	C	-0.019
8	H	0.099
9	H	0.080
10	H	0.111
11	H	0.098
12	H	0.097
13	H	0.110
14	H	0.109
15	H	0.093
16	H	0.098
17	H	0.098
18	H	0.065
19	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.328	0.832	0.948	1.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.285	-2.100	-0.500
y	-2.100	-46.207	-1.748
z	-0.500	-1.748	-45.697

Traceless
	x	y	z
x	1.667	-2.100	-0.500
y	-2.100	-1.216	-1.748
z	-0.500	-1.748	-0.452

Polar
3z²-r²	-0.903
x²-y²	1.922
xy	-2.100
xz	-0.500
yz	-1.748

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.684	-0.351	-0.091
y	-0.351	11.003	-0.183
z	-0.091	-0.183	9.519

<r²> (average value of r²) Å²

<r²>	211.593
(<r²>)^1/2	14.546

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)