CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-311.030356
Energy at 298.15K
HF Energy	-311.030356
Nuclear repulsion energy	330.472896

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2997	76.54
2	A	3112	2991	63.13
3	A	3098	2978	94.01
4	A	3089	2969	33.95
5	A	3079	2959	38.15
6	A	3070	2951	53.54
7	A	3042	2924	35.07
8	A	3034	2916	58.36
9	A	3032	2915	77.27
10	A	3020	2903	31.51
11	A	3015	2898	29.34
12	A	3008	2891	71.08
13	A	1530	1471	14.20
14	A	1519	1460	6.37
15	A	1514	1456	10.02
16	A	1513	1454	2.42
17	A	1510	1452	5.20
18	A	1495	1437	7.74
19	A	1420	1365	0.51
20	A	1407	1352	3.33
21	A	1400	1346	2.43
22	A	1395	1341	0.67
23	A	1386	1333	4.07
24	A	1381	1327	1.18
25	A	1316	1265	4.30
26	A	1311	1260	2.63
27	A	1285	1235	2.57
28	A	1262	1213	12.58
29	A	1241	1193	0.46
30	A	1206	1159	3.94
31	A	1163	1118	34.25
32	A	1142	1098	4.71
33	A	1120	1076	44.86
34	A	1059	1018	16.56
35	A	1038	997	10.69
36	A	1008	969	11.16
37	A	989	950	20.81
38	A	915	880	0.79
39	A	898	863	3.96
40	A	849	816	0.75
41	A	828	796	2.22
42	A	804	772	13.17
43	A	742	713	2.24
44	A	554	533	7.33
45	A	497	478	2.92
46	A	401	385	2.49
47	A	343	330	1.07
48	A	317	305	0.41
49	A	272	262	3.68
50	A	185	178	2.43
51	A	116	111	5.78

Unscaled Zero Point Vibrational Energy (zpe) 38521.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 37027.3 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 B3LYP/LANL2DZ

A	B	C
0.10771	0.09784	0.05864

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.785	-1.269	-0.466
C2	-1.729	-0.231	-0.054
C3	-1.099	1.099	0.417
C4	0.155	1.543	-0.378
C5	1.463	0.886	0.130
C6	1.582	-0.633	-0.131
C7	0.395	-1.474	0.374
H8	-2.335	-0.066	-0.953
H9	-2.389	-0.627	0.736
H10	-1.883	1.868	0.340
H11	-0.835	1.039	1.483
H12	0.016	1.323	-1.447
H13	0.261	2.634	-0.288
H14	2.322	1.387	-0.342
H15	1.550	1.078	1.212
H16	1.673	-0.819	-1.210
H17	2.506	-1.006	0.339
H18	0.170	-1.261	1.432
H19	0.628	-2.541	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4618	2.5470	2.9656	3.1710	2.4741	1.4636	2.0211	2.1047	3.4197	3.0212	2.8845	4.0443	4.0894	3.7116	2.6071	3.3989	2.1256	2.0439
C2	1.4618		1.5461	2.6077	3.3874	3.3362	2.4979	1.0963	1.1034	2.1415	2.1855	2.7203	3.4964	4.3720	3.7508	3.6404	4.3238	2.6228	3.3173
C3	2.5470	1.5461		1.5491	2.5872	3.2384	2.9757	2.1826	2.1789	1.1006	1.1002	2.1832	2.1681	3.5161	2.7655	3.7428	4.1759	2.8663	4.0316
C4	2.9656	2.6077	1.5491		1.5498	2.6134	3.1178	3.0196	3.5242	2.1851	2.1676	1.0998	1.1000	2.1736	2.1657	2.9279	3.5413	3.3377	4.1638
C5	3.1710	3.3874	2.5872	1.5498		1.5453	2.6015	4.0630	4.1831	3.4940	2.6720	2.1842	2.1619	1.1004	1.1025	2.1784	2.1706	2.8251	3.5308
C6	2.4741	3.3362	3.2384	2.6134	1.5453		1.5395	4.0424	4.0644	4.2990	3.3528	2.8299	3.5267	2.1610	2.1747	1.0993	1.1020	2.1981	2.1734
C7	1.4636	2.4979	2.9757	3.1178	2.6015	1.5395		3.3461	2.9324	4.0444	3.0093	3.3584	4.1624	3.5223	2.9231	2.1378	2.1626	1.1026	1.0965
H8	2.0211	1.0963	2.1826	3.0196	4.0630	4.0424	3.3461		1.7809	2.3701	3.0669	2.7752	3.8044	4.9168	4.5922	4.0859	5.0983	3.6599	4.0537
H9	2.1047	1.1034	2.1789	3.5242	4.1831	4.0644	2.9324	1.7809		2.5764	2.3972	3.7886	4.3251	5.2359	4.3182	4.5080	4.9260	2.7268	3.6014
H10	3.4197	2.1415	1.1006	2.1851	3.4940	4.2990	4.0444	2.3701	2.5764		1.7584	2.6642	2.3623	4.2876	3.6289	4.7186	5.2467	3.8989	5.0742
H11	3.0212	2.1855	1.1002	2.1676	2.6720	3.3528	3.0093	3.0669	2.3972	1.7584		3.0644	2.6238	3.6639	2.4008	4.1224	4.0814	2.5108	4.0493
H12	2.8845	2.7203	2.1832	1.0998	2.1842	2.8299	3.3584	2.7752	3.7886	2.6642	3.0644		1.7667	2.5578	3.0790	2.7178	3.8489	3.8720	4.2774
H13	4.0443	3.4964	2.1681	1.1000	2.1619	3.5267	4.1624	3.8044	4.3251	2.3623	2.6238	1.7667		2.4095	2.5160	3.8421	4.3222	4.2591	5.2191
H14	4.0894	4.3720	3.5161	2.1736	1.1004	2.1610	3.5223	4.9168	5.2359	4.2876	3.6639	2.5578	2.4095		1.7628	2.4574	2.4945	3.8462	4.3230
H15	3.7116	3.7508	2.7655	2.1657	1.1025	2.1747	2.9231	4.5922	4.3182	3.6289	2.4008	3.0790	2.5160	1.7628		3.0788	2.4537	2.7248	3.8484
H16	2.6071	3.6404	3.7428	2.9279	2.1784	1.0993	2.1378	4.0859	4.5080	4.7186	4.1224	2.7178	3.8421	2.4574	3.0788		1.7691	3.0719	2.5074
H17	3.3989	4.3238	4.1759	3.5413	2.1706	1.1020	2.1626	5.0983	4.9260	5.2467	4.0814	3.8489	4.3222	2.4945	2.4537	1.7691		2.5922	2.4266
H18	2.1256	2.6228	2.8663	3.3377	2.8251	2.1981	1.1026	3.6599	2.7268	3.8989	2.5108	3.8720	4.2591	3.8462	2.7248	3.0719	2.5922		1.7801
H19	2.0439	3.3173	4.0316	4.1638	3.5308	2.1734	1.0965	4.0537	3.6014	5.0742	4.0493	4.2774	5.2191	4.3230	3.8484	2.5074	2.4266	1.7801

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.696	O1	C2	H8	103.461
O1	C2	H9	109.476	O1	C7	C6	110.925
O1	C7	H18	111.072	O1	C7	H19	105.046
C2	O1	C7	117.278	C2	C3	C4	114.813
C2	C3	H10	106.811	C2	C3	H11	110.215
C3	C2	H8	110.217	C3	C2	H9	109.518
C3	C4	C5	113.209	C3	C4	H12	109.852
C3	C4	H13	108.676	C4	C3	H10	109.953
C4	C3	H11	108.624	C4	C5	C6	115.212
C4	C5	H14	109.021	C4	C5	H15	108.299
C5	C4	H12	109.881	C5	C4	H13	108.148
C5	C6	C7	114.989	C5	C6	H16	109.764
C5	C6	H17	109.006	C6	C5	H14	108.355
C6	C5	H15	109.290	C6	C7	H18	111.530
C6	C7	H19	109.937	C7	C6	H16	107.037
C7	C6	H17	108.779	H8	C2	H9	108.117
H10	C3	H11	106.068	H12	C4	H13	106.854
H14	C5	H15	106.302	H16	C6	H17	106.963
H18	C7	H19	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.310
2	C	-0.262
3	C	-0.386
4	C	-0.306
5	C	-0.349
6	C	-0.331
7	C	-0.227
8	H	0.202
9	H	0.174
10	H	0.192
11	H	0.178
12	H	0.187
13	H	0.171
14	H	0.182
15	H	0.166
16	H	0.195
17	H	0.165
18	H	0.162
19	H	0.198

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

	x	y	z	Total
	0.487	1.289	1.335	1.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.471	-2.967	-0.791
y	-2.967	-45.849	-2.421
z	-0.791	-2.421	-44.522

Traceless
	x	y	z
x	2.715	-2.967	-0.791
y	-2.967	-2.353	-2.421
z	-0.791	-2.421	-0.362

Polar
3z²-r²	-0.724
x²-y²	3.378
xy	-2.967
xz	-0.791
yz	-2.421

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

	x	y	z
x	10.251	-0.412	0.001
y	-0.412	9.569	-0.109
z	0.001	-0.109	8.214

<r²> (average value of r²) Å²

<r²>	216.767
(<r²>)^1/2	14.723

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)