CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-310.683860
Energy at 298.15K
HF Energy	-310.683860
Nuclear repulsion energy	333.513518

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 PBEPBEultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3015	2984	81.97
2	A	3011	2980	43.01
3	A	3009	2978	9.26
4	A	2997	2966	41.66
5	A	2989	2958	10.54
6	A	2986	2955	62.03
7	A	2966	2935	15.83
8	A	2961	2931	22.38
9	A	2957	2927	20.29
10	A	2946	2915	21.02
11	A	2917	2887	43.29
12	A	2888	2858	79.30
13	A	1455	1440	4.78
14	A	1445	1430	2.91
15	A	1437	1422	4.21
16	A	1432	1417	4.69
17	A	1427	1413	3.30
18	A	1416	1401	1.82
19	A	1368	1354	5.27
20	A	1351	1337	10.49
21	A	1342	1329	1.79
22	A	1336	1322	1.99
23	A	1331	1317	0.86
24	A	1311	1297	0.65
25	A	1284	1271	2.41
26	A	1269	1256	8.29
27	A	1243	1230	2.91
28	A	1224	1211	16.23
29	A	1197	1185	1.81
30	A	1160	1148	4.70
31	A	1129	1117	86.87
32	A	1097	1086	21.28
33	A	1090	1079	9.99
34	A	1022	1012	5.51
35	A	997	986	4.64
36	A	987	977	12.74
37	A	956	947	9.06
38	A	879	870	2.65
39	A	876	867	0.52
40	A	836	828	1.37
41	A	805	796	4.18
42	A	791	783	5.33
43	A	741	733	0.88
44	A	550	544	4.22
45	A	482	477	1.93
46	A	400	396	1.27
47	A	344	341	0.51
48	A	311	308	0.13
49	A	263	261	1.69
50	A	183	181	1.65
51	A	131	130	1.81

Unscaled Zero Point Vibrational Energy (zpe) 37269.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 36885.8 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 PBEPBEultrafine/6-31G(2df,p)

A	B	C
0.10998	0.09985	0.06009

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.802	-1.200	-0.497
C2	-1.701	-0.203	-0.032
C3	-1.055	1.126	0.408
C4	0.202	1.521	-0.388
C5	1.479	0.833	0.131
C6	1.549	-0.684	-0.101
C7	0.311	-1.466	0.353
H8	-2.372	-0.026	-0.890
H9	-2.329	-0.598	0.798
H10	-1.830	1.909	0.322
H11	-0.793	1.086	1.482
H12	0.058	1.298	-1.460
H13	0.343	2.614	-0.311
H14	2.363	1.303	-0.336
H15	1.564	1.040	1.216
H16	1.679	-0.891	-1.179
H17	2.441	-1.093	0.409
H18	0.067	-1.259	1.416
H19	0.511	-2.551	0.273

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4213	2.5091	2.9027	3.1192	2.4394	1.4256	2.0001	2.0906	3.3757	3.0231	2.8122	3.9860	4.0381	3.6803	2.5913	3.3685	2.1015	2.0346
C2	1.4213		1.5419	2.5929	3.3488	3.2868	2.4074	1.1042	1.1124	2.1455	2.1853	2.7184	3.4912	4.3451	3.7096	3.6356	4.2599	2.5174	3.2401
C3	2.5091	1.5419		1.5397	2.5664	3.2125	2.9315	2.1793	2.1784	1.1048	1.1056	2.1820	2.1642	3.5030	2.7422	3.7506	4.1416	2.8220	3.9990
C4	2.9027	2.5929	1.5397		1.5405	2.5999	3.0803	3.0456	3.5073	2.1870	2.1618	1.1053	1.1040	2.1726	2.1580	2.9375	3.5334	3.3166	4.1370
C5	3.1192	3.3488	2.5664	1.5405		1.5360	2.5887	4.0762	4.1220	3.4848	2.6552	2.1836	2.1581	1.1046	1.1075	2.1746	2.1713	2.8321	3.5226
C6	2.4394	3.2868	3.2125	2.5999	1.5360		1.5337	4.0542	3.9818	4.2804	3.3349	2.8285	3.5175	2.1596	2.1687	1.1052	1.1059	2.1973	2.1691
C7	1.4256	2.4074	2.9315	3.0803	2.5887	1.5337		3.2900	2.8146	3.9978	3.0011	3.3162	4.1340	3.5149	2.9315	2.1328	2.1629	1.1099	1.1054
H8	2.0001	1.1042	2.1793	3.0456	4.0762	4.0542	3.2900		1.7829	2.3473	3.0590	2.8258	3.8309	4.9497	4.5898	4.1530	5.0988	3.5763	4.0051
H9	2.0906	1.1124	2.1784	3.5073	4.1220	3.9818	2.8146	1.7829		2.6001	2.3792	3.7934	4.3219	5.1876	4.2435	4.4784	4.8112	2.5610	3.4860
H10	3.3757	2.1455	1.1048	2.1870	3.4848	4.2804	3.9978	2.3473	2.6001		1.7602	2.6673	2.3699	4.2874	3.6156	4.7338	5.2217	3.8513	5.0372
H11	3.0231	2.1853	1.1056	2.1618	2.6552	3.3349	3.0011	3.0590	2.3792	1.7602		3.0699	2.6148	3.6484	2.3722	4.1349	4.0446	2.4982	4.0478
H12	2.8122	2.7184	2.1820	1.1053	2.1836	2.8285	3.3162	2.8258	3.7934	2.6673	3.0699		1.7700	2.5649	3.0816	2.7389	3.8592	3.8485	4.2455
H13	3.9860	3.4912	2.1642	1.1040	2.1581	3.5175	4.1340	3.8309	4.3219	2.3699	2.6148	1.7700		2.4086	2.5099	3.8503	4.3203	4.2490	5.2001
H14	4.0381	4.3451	3.5030	2.1726	1.1046	2.1596	3.5149	4.9497	5.1876	4.2874	3.6484	2.5649	2.4086		1.7651	2.4480	2.5107	3.8603	4.3190
H15	3.6803	3.7096	2.7422	2.1580	1.1075	2.1687	2.9315	4.5898	4.2435	3.6156	2.3722	3.0816	2.5099	1.7651		3.0782	2.4435	2.7501	3.8586
H16	2.5913	3.6356	3.7506	2.9375	2.1746	1.1052	2.1328	4.1530	4.4784	4.7338	4.1349	2.7389	3.8503	2.4480	3.0782		1.7726	3.0765	2.4953
H17	3.3685	4.2599	4.1416	3.5334	2.1713	1.1059	2.1629	5.0988	4.8112	5.2217	4.0446	3.8592	4.3203	2.5107	2.4435	1.7726		2.5839	2.4225
H18	2.1015	2.5174	2.8220	3.3166	2.8321	2.1973	1.1099	3.5763	2.5610	3.8513	2.4982	3.8485	4.2490	3.8603	2.7501	3.0765	2.5839		1.7810
H19	2.0346	3.2401	3.9990	4.1370	3.5226	2.1691	1.1054	4.0051	3.4860	5.0372	4.0478	4.2455	5.2001	4.3190	3.8586	2.4953	2.4225	1.7810

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.658	O1	C2	H8	104.038
O1	C2	H9	110.608	O1	C7	C6	110.994
O1	C7	H18	111.354	O1	C7	H19	106.316
C2	O1	C7	115.480	C2	C3	C4	114.572
C2	C3	H10	107.155	C2	C3	H11	110.170
C3	C2	H8	109.785	C3	C2	H9	109.240
C3	C4	C5	112.853	C3	C4	H12	110.082
C3	C4	H13	108.781	C4	C3	H10	110.506
C4	C3	H11	108.500	C4	C5	C6	115.364
C4	C5	H14	109.341	C4	C5	H15	108.047
C5	C4	H12	110.155	C5	C4	H13	108.254
C5	C6	C7	114.987	C5	C6	H16	109.760
C5	C6	H17	109.469	C6	C5	H14	108.636
C6	C5	H15	109.174	C6	C7	H18	111.441
C6	C7	H19	109.486	C7	C6	H16	106.717
C7	C6	H17	108.979	H8	C2	H9	107.093
H10	C3	H11	105.563	H12	C4	H13	106.488
H14	C5	H15	105.862	H16	C6	H17	106.577
H18	C7	H19	107.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.203
2	C	-0.101
3	C	-0.241
4	C	-0.203
5	C	-0.209
6	C	-0.205
7	C	-0.110
8	H	0.116
9	H	0.094
10	H	0.108
11	H	0.108
12	H	0.114
13	H	0.104
14	H	0.104
15	H	0.103
16	H	0.116
17	H	0.100
18	H	0.096
19	H	0.111

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

	x	y	z	Total
	0.323	0.753	0.806	1.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.445	-1.898	-0.456
y	-1.898	-45.037	-1.483
z	-0.456	-1.483	-44.639

Traceless
	x	y	z
x	1.392	-1.898	-0.456
y	-1.898	-0.994	-1.483
z	-0.456	-1.483	-0.398

Polar
3z²-r²	-0.796
x²-y²	1.591
xy	-1.898
xz	-0.456
yz	-1.483

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

	x	y	z
x	11.236	-0.394	-0.068
y	-0.394	10.559	-0.198
z	-0.068	-0.198	9.000

<r²> (average value of r²) Å²

<r²>	213.163
(<r²>)^1/2	14.600

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)