CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-311.026410
Energy at 298.15K
HF Energy	-311.026410
Nuclear repulsion energy	331.659892

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2990	2981	78.69
2	A	2979	2970	87.95
3	A	2975	2966	8.43
4	A	2970	2961	84.92
5	A	2965	2956	20.65
6	A	2959	2951	40.19
7	A	2943	2934	18.28
8	A	2942	2933	26.81
9	A	2934	2925	27.09
10	A	2923	2914	17.73
11	A	2907	2898	42.61
12	A	2880	2871	86.29
13	A	1474	1469	5.06
14	A	1465	1461	2.67
15	A	1458	1453	3.66
16	A	1456	1451	4.27
17	A	1451	1447	2.78
18	A	1439	1435	2.65
19	A	1375	1371	4.20
20	A	1360	1356	8.34
21	A	1350	1345	2.19
22	A	1347	1343	0.17
23	A	1339	1335	1.02
24	A	1332	1328	0.02
25	A	1288	1285	2.09
26	A	1275	1271	4.40
27	A	1246	1242	1.98
28	A	1230	1226	10.99
29	A	1204	1201	1.23
30	A	1168	1164	2.79
31	A	1115	1112	17.00
32	A	1067	1064	59.20
33	A	1062	1059	39.73
34	A	1013	1010	0.32
35	A	995	992	11.67
36	A	959	956	21.39
37	A	947	944	20.19
38	A	882	879	0.37
39	A	865	863	2.54
40	A	814	811	2.47
41	A	801	798	1.97
42	A	780	778	8.64
43	A	722	720	1.87
44	A	551	549	5.63
45	A	489	488	1.94
46	A	397	396	1.30
47	A	341	340	0.50
48	A	312	311	0.16
49	A	268	267	2.07
50	A	182	181	2.17
51	A	123	123	1.89

Unscaled Zero Point Vibrational Energy (zpe) 37152.5 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 37041.1 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 BLYP/cc-pVTZ

A	B	C
0.10819	0.09882	0.05902

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-1.239	-0.486
C2	-1.711	-0.242	-0.030
C3	-1.097	1.113	0.400
C4	0.166	1.542	-0.382
C5	1.463	0.874	0.134
C6	1.576	-0.646	-0.107
C7	0.366	-1.477	0.352
H8	-2.378	-0.094	-0.889
H9	-2.321	-0.645	0.798
H10	-1.885	1.871	0.287
H11	-0.854	1.093	1.472
H12	0.036	1.337	-1.454
H13	0.283	2.631	-0.284
H14	2.330	1.365	-0.332
H15	1.546	1.076	1.214
H16	1.714	-0.843	-1.180
H17	2.476	-1.026	0.400
H18	0.127	-1.293	1.413
H19	0.594	-2.547	0.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4381	2.5330	2.9402	3.1448	2.4602	1.4409	2.0051	2.0916	3.3898	3.0463	2.8712	4.0184	4.0601	3.6966	2.6198	3.3829	2.1058	2.0348
C2	1.4381		1.5480	2.6137	3.3690	3.3128	2.4472	1.0972	1.1052	2.1435	2.1845	2.7523	3.5056	4.3591	3.7270	3.6625	4.2821	2.5623	3.2719
C3	2.5330	1.5480		1.5463	2.5850	3.2392	2.9750	2.1814	2.1794	1.0998	1.0996	2.1843	2.1620	3.5128	2.7654	3.7706	4.1643	2.8830	4.0340
C4	2.9402	2.6137	1.5463		1.5475	2.6171	3.1136	3.0672	3.5168	2.1827	2.1633	1.0996	1.0989	2.1710	2.1605	2.9526	3.5416	3.3560	4.1589
C5	3.1448	3.3690	2.5850	1.5475		1.5431	2.6037	4.0912	4.1322	3.4971	2.6848	2.1854	2.1574	1.0995	1.1018	2.1765	2.1697	2.8495	3.5312
C6	2.4602	3.3128	3.2392	2.6171	1.5431		1.5379	4.0676	4.0012	4.2976	3.3797	2.8495	3.5268	2.1593	2.1703	1.0996	1.1013	2.1978	2.1685
C7	1.4409	2.4472	2.9750	3.1136	2.6037	1.5379		3.3137	2.8487	4.0355	3.0578	3.3606	4.1575	3.5215	2.9413	2.1367	2.1582	1.1032	1.0983
H8	2.0051	1.0972	2.1814	3.0672	4.0912	4.0676	3.3137		1.7761	2.3428	3.0506	2.8626	3.8559	4.9597	4.6027	4.1692	5.1079	3.6065	4.0171
H9	2.0916	1.1052	2.1794	3.5168	4.1322	4.0012	2.8487	1.7761		2.6051	2.3727	3.8163	4.3226	5.1916	4.2531	4.4983	4.8292	2.6057	3.5240
H10	3.3898	2.1435	1.0998	2.1827	3.4971	4.2976	4.0355	2.3428	2.6051		1.7532	2.6470	2.3667	4.2898	3.6419	4.7399	5.2373	3.9153	5.0662
H11	3.0463	2.1845	1.0996	2.1633	2.6848	3.3797	3.0578	3.0506	2.3727	1.7532		3.0685	2.5961	3.6693	2.4135	4.1682	4.0903	2.5807	4.1041
H12	2.8712	2.7523	2.1843	1.0996	2.1854	2.8495	3.3606	2.8626	3.8163	2.6470	3.0685		1.7613	2.5538	3.0773	2.7644	3.8707	3.8923	4.2772
H13	4.0184	3.5056	2.1620	1.0989	2.1574	3.5268	4.1575	3.8559	4.3226	2.3667	2.5961	1.7613		2.4070	2.5017	3.8617	4.3188	4.2779	5.2136
H14	4.0601	4.3591	3.5128	2.1710	1.0995	2.1593	3.5215	4.9597	5.1916	4.2898	3.6693	2.5538	2.4070		1.7576	2.4440	2.5052	3.8684	4.3184
H15	3.6966	3.7270	2.7654	2.1605	1.1018	2.1703	2.9413	4.6027	4.2531	3.6419	2.4135	3.0773	2.5017	1.7576		3.0726	2.4384	2.7685	3.8677
H16	2.6198	3.6625	3.7706	2.9526	2.1765	1.0996	2.1367	4.1692	4.4983	4.7399	4.1682	2.7644	3.8617	2.4440	3.0726		1.7646	3.0734	2.4891
H17	3.3829	4.2821	4.1643	3.5416	2.1697	1.1013	2.1582	5.1079	4.8292	5.2373	4.0903	3.8707	4.3188	2.5052	2.4384	1.7646		2.5725	2.4243
H18	2.1058	2.5623	2.8830	3.3560	2.8495	2.1978	1.1032	3.6065	2.6057	3.9153	2.5807	3.8923	4.2779	3.8684	2.7685	3.0734	2.5725		1.7740
H19	2.0348	3.2719	4.0340	4.1589	3.5312	2.1685	1.0983	4.0171	3.5240	5.0662	4.1041	4.2772	5.2136	4.3184	3.8677	2.4891	2.4243	1.7740

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.993	O1	C2	H8	103.722
O1	C2	H9	109.959	O1	C7	C6	111.315
O1	C7	H18	111.033	O1	C7	H19	105.721
C2	O1	C7	116.420	C2	C3	C4	115.273
C2	C3	H10	106.881	C2	C3	H11	110.044
C3	C2	H8	109.941	C3	C2	H9	109.318
C3	C4	C5	113.340	C3	C4	H12	110.141
C3	C4	H13	108.451	C4	C3	H10	109.997
C4	C3	H11	108.511	C4	C5	C6	115.731
C4	C5	H14	109.033	C4	C5	H15	108.095
C5	C4	H12	110.147	C5	C4	H13	108.017
C5	C6	C7	115.367	C5	C6	H16	109.759
C5	C6	H17	109.127	C6	C5	H14	108.427
C6	C5	H15	109.151	C6	C7	H18	111.584
C6	C7	H19	109.558	C7	C6	H16	107.040
C7	C6	H17	108.589	H8	C2	H9	107.498
H10	C3	H11	105.713	H12	C4	H13	106.476
H14	C5	H15	105.971	H16	C6	H17	106.594
H18	C7	H19	107.376

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.305
2	C	0.020
3	C	-0.169
4	C	-0.118
5	C	-0.143
6	C	-0.129
7	C	0.034
8	H	0.073
9	H	0.053
10	H	0.078
11	H	0.071
12	H	0.065
13	H	0.077
14	H	0.076
15	H	0.064
16	H	0.069
17	H	0.066
18	H	0.039
19	H	0.080

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

	x	y	z	Total
	0.342	0.840	0.883	1.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.684	-2.065	-0.447
y	-2.065	-46.654	-1.680
z	-0.447	-1.680	-46.104

Traceless
	x	y	z
x	1.695	-2.065	-0.447
y	-2.065	-1.260	-1.680
z	-0.447	-1.680	-0.435

Polar
3z²-r²	-0.870
x²-y²	1.970
xy	-2.065
xz	-0.447
yz	-1.680

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

	x	y	z
x	12.478	-0.399	-0.105
y	-0.399	11.673	-0.200
z	-0.105	-0.200	10.010

<r²> (average value of r²) Å²

<r²>	216.670
(<r²>)^1/2	14.720

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)