CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-310.725402
Energy at 298.15K
HF Energy	-310.725402
Nuclear repulsion energy	335.589594

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2987	78.57
2	A	3103	2983	39.68
3	A	3099	2980	12.78
4	A	3089	2970	54.23
5	A	3087	2968	40.54
6	A	3083	2965	18.85
7	A	3050	2933	14.79
8	A	3048	2930	22.90
9	A	3046	2928	30.61
10	A	3031	2914	23.22
11	A	3010	2894	43.57
12	A	2988	2873	76.86
13	A	1484	1427	4.99
14	A	1473	1416	4.53
15	A	1463	1407	6.78
16	A	1457	1401	6.86
17	A	1452	1396	5.34
18	A	1439	1384	2.48
19	A	1410	1356	5.15
20	A	1396	1343	0.23
21	A	1395	1341	11.08
22	A	1385	1332	5.78
23	A	1374	1321	0.56
24	A	1346	1295	1.07
25	A	1320	1270	4.78
26	A	1310	1259	19.48
27	A	1286	1236	4.26
28	A	1265	1216	32.80
29	A	1237	1190	3.18
30	A	1205	1159	28.84
31	A	1194	1148	73.00
32	A	1139	1095	1.72
33	A	1132	1089	7.88
34	A	1064	1023	7.39
35	A	1040	1000	14.10
36	A	1028	989	4.59
37	A	990	952	6.72
38	A	917	882	3.74
39	A	906	871	0.30
40	A	872	839	1.75
41	A	837	805	4.91
42	A	819	788	5.66
43	A	769	739	0.85
44	A	569	547	5.14
45	A	500	480	2.25
46	A	414	398	1.50
47	A	356	342	0.58
48	A	325	312	0.13
49	A	273	263	2.06
50	A	192	185	1.99
51	A	138	133	2.12

Unscaled Zero Point Vibrational Energy (zpe) 38455.0 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 36974.5 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 PBE1PBE/cc-pVDZ

A	B	C
0.11143	0.10120	0.06088

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	-1.197	-0.492
C2	-1.687	-0.225	-0.033
C3	-1.067	1.103	0.404
C4	0.179	1.514	-0.381
C5	1.458	0.846	0.129
C6	1.548	-0.660	-0.099
C7	0.330	-1.454	0.349
H8	-2.358	-0.059	-0.890
H9	-2.310	-0.632	0.791
H10	-1.850	1.875	0.314
H11	-0.809	1.072	1.478
H12	0.039	1.299	-1.455
H13	0.306	2.606	-0.297
H14	2.332	1.326	-0.341
H15	1.545	1.056	1.212
H16	1.683	-0.867	-1.175
H17	2.444	-1.055	0.411
H18	0.083	-1.255	1.411
H19	0.541	-2.533	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4086	2.4859	2.8771	3.0903	2.4178	1.4125	1.9896	2.0775	3.3523	3.0050	2.7976	3.9592	4.0070	3.6559	2.5741	3.3473	2.0883	2.0232
C2	1.4086		1.5301	2.5750	3.3260	3.2648	2.3919	1.1016	1.1099	2.1347	2.1767	2.7068	3.4728	4.3196	3.6926	3.6159	4.2367	2.5056	3.2215
C3	2.4859	1.5301		1.5294	2.5523	3.1938	2.9140	2.1666	2.1691	1.1031	1.1044	2.1725	2.1531	3.4871	2.7339	3.7335	4.1211	2.8101	3.9781
C4	2.8771	2.5750	1.5294		1.5300	2.5847	3.0602	3.0287	3.4893	2.1752	2.1511	1.1043	1.1024	2.1617	2.1476	2.9260	3.5155	3.2998	4.1143
C5	3.0903	3.3260	2.5523	1.5300		1.5258	2.5709	4.0520	4.1006	3.4689	2.6468	2.1744	2.1460	1.1031	1.1063	2.1645	2.1604	2.8187	3.5033
C6	2.4178	3.2648	3.1938	2.5847	1.5258		1.5218	4.0310	3.9594	4.2595	3.3229	2.8206	3.4999	2.1493	2.1594	1.1040	1.1042	2.1862	2.1573
C7	1.4125	2.3919	2.9140	3.0602	2.5709	1.5218		3.2721	2.7994	3.9788	2.9918	3.3045	4.1111	3.4953	2.9189	2.1213	2.1524	1.1081	1.1025
H8	1.9896	1.1016	2.1666	3.0287	4.0520	4.0310	3.2721		1.7768	2.3334	3.0476	2.8127	3.8149	4.9219	4.5711	4.1316	5.0744	3.5619	3.9832
H9	2.0775	1.1099	2.1691	3.4893	4.1006	3.9594	2.7994	1.7768		2.5926	2.3727	3.7805	4.3026	5.1639	4.2289	4.4570	4.7874	2.5493	3.4665
H10	3.3523	2.1347	1.1031	2.1752	3.4689	4.2595	3.9788	2.3334	2.5926		1.7561	2.6513	2.3576	4.2689	3.6059	4.7135	5.1992	3.8388	5.0145
H11	3.0050	2.1767	1.1044	2.1511	2.6468	3.3229	2.9918	3.0476	2.3727	1.7561		3.0615	2.5973	3.6383	2.3684	4.1239	4.0300	2.4931	4.0356
H12	2.7976	2.7068	2.1725	1.1043	2.1744	2.8206	3.3045	2.8127	3.7805	2.6513	3.0615		1.7665	2.5502	3.0724	2.7339	3.8487	3.8394	4.2307
H13	3.9592	3.4728	2.1531	1.1024	2.1460	3.4999	4.1111	3.8149	4.3026	2.3576	2.5973	1.7665		2.3969	2.4928	3.8377	4.2985	4.2278	5.1749
H14	4.0070	4.3196	3.4871	2.1617	1.1031	2.1493	3.4953	4.9219	5.1639	4.2689	3.6383	2.5502	2.3969		1.7617	2.4347	2.5002	3.8457	4.2976
H15	3.6559	3.6926	2.7339	2.1476	1.1063	2.1594	2.9189	4.5711	4.2289	3.6059	2.3684	3.0724	2.4928	1.7617		3.0681	2.4302	2.7415	3.8444
H16	2.5741	3.6159	3.7335	2.9260	2.1645	1.1040	2.1213	4.1316	4.4570	4.7135	4.1239	2.7339	3.8377	2.4347	3.0681		1.7696	3.0656	2.4812
H17	3.3473	4.2367	4.1211	3.5155	2.1604	1.1042	2.1524	5.0744	4.7874	5.1992	4.0300	3.8487	4.2985	2.5002	2.4302	1.7696		2.5710	2.4132
H18	2.0883	2.5056	2.8101	3.2998	2.8187	2.1862	1.1081	3.5619	2.5493	3.8388	2.4931	3.8394	4.2278	3.8457	2.7415	3.0656	2.5710		1.7756
H19	2.0232	3.2215	3.9781	4.1143	3.5033	2.1573	1.1025	3.9832	3.4665	5.0145	4.0356	4.2307	5.1749	4.2976	3.8444	2.4812	2.4132	1.7756

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.476	O1	C2	H8	104.193
O1	C2	H9	110.596	O1	C7	C6	110.916
O1	C7	H18	111.323	O1	C7	H19	106.461
C2	O1	C7	115.962	C2	C3	C4	114.629
C2	C3	H10	107.207	C2	C3	H11	110.376
C3	C2	H8	109.757	C3	C2	H9	109.466
C3	C4	C5	113.080	C3	C4	H12	110.108
C3	C4	H13	108.708	C4	C3	H10	110.394
C4	C3	H11	108.439	C4	C5	C6	115.520
C4	C5	H14	109.291	C4	C5	H15	108.020
C5	C4	H12	110.215	C5	C4	H13	108.119
C5	C6	C7	115.041	C5	C6	H16	109.745
C5	C6	H17	109.408	C6	C5	H14	108.612
C6	C5	H15	109.207	C6	C7	H18	111.498
C6	C7	H19	109.542	C7	C6	H16	106.697
C7	C6	H17	109.062	H8	C2	H9	106.920
H10	C3	H11	105.405	H12	C4	H13	106.355
H14	C5	H15	105.751	H16	C6	H17	106.528
H18	C7	H19	106.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.332
2	C	0.134
3	C	-0.118
4	C	-0.043
5	C	-0.069
6	C	-0.061
7	C	0.115
8	H	0.039
9	H	0.022
10	H	0.032
11	H	0.033
12	H	0.038
13	H	0.029
14	H	0.028
15	H	0.030
16	H	0.043
17	H	0.025
18	H	0.019
19	H	0.036

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

	x	y	z	Total
	0.297	0.775	0.881	1.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.531	-2.000	-0.448
y	-2.000	-45.322	-1.632
z	-0.448	-1.632	-45.017

Traceless
	x	y	z
x	1.639	-2.000	-0.448
y	-2.000	-1.049	-1.632
z	-0.448	-1.632	-0.590

Polar
3z²-r²	-1.180
x²-y²	1.792
xy	-2.000
xz	-0.448
yz	-1.632

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

	x	y	z
x	11.019	-0.374	-0.090
y	-0.374	10.320	-0.207
z	-0.090	-0.207	9.001

<r²> (average value of r²) Å²

<r²>	211.051
(<r²>)^1/2	14.528

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)