CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-310.683841
Energy at 298.15K
HF Energy	-310.683841
Nuclear repulsion energy	333.490801

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3015	2984	81.31
2	A	3012	2981	41.84
3	A	3008	2977	11.58
4	A	2996	2966	41.84
5	A	2989	2958	11.85
6	A	2986	2955	59.95
7	A	2966	2935	15.78
8	A	2962	2931	23.49
9	A	2957	2926	19.15
10	A	2944	2914	20.77
11	A	2917	2887	43.42
12	A	2886	2857	79.38
13	A	1456	1441	5.15
14	A	1444	1429	2.72
15	A	1436	1421	4.54
16	A	1432	1417	4.11
17	A	1427	1412	3.50
18	A	1416	1401	1.84
19	A	1368	1354	5.28
20	A	1351	1337	10.89
21	A	1342	1328	1.38
22	A	1335	1322	2.07
23	A	1330	1316	0.86
24	A	1310	1297	0.62
25	A	1285	1272	2.63
26	A	1269	1256	8.45
27	A	1242	1230	2.74
28	A	1224	1211	15.57
29	A	1197	1185	1.81
30	A	1161	1149	4.45
31	A	1128	1117	84.86
32	A	1096	1085	22.23
33	A	1090	1079	11.12
34	A	1022	1012	5.77
35	A	996	986	4.49
36	A	987	977	12.69
37	A	956	946	9.43
38	A	879	870	2.72
39	A	876	867	0.50
40	A	836	827	1.33
41	A	804	796	4.49
42	A	790	782	5.08
43	A	741	733	0.88
44	A	550	544	4.21
45	A	480	475	1.94
46	A	400	396	1.31
47	A	345	341	0.51
48	A	309	306	0.14
49	A	262	259	1.64
50	A	185	183	1.69
51	A	126	125	1.77

Unscaled Zero Point Vibrational Energy (zpe) 37258.8 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 36875.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.10994	0.09985	0.06007

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.803	-1.199	-0.497
C2	-1.701	-0.202	-0.030
C3	-1.055	1.128	0.408
C4	0.203	1.521	-0.389
C5	1.479	0.833	0.132
C6	1.549	-0.684	-0.100
C7	0.311	-1.468	0.352
H8	-2.374	-0.026	-0.887
H9	-2.327	-0.597	0.801
H10	-1.829	1.911	0.320
H11	-0.792	1.089	1.481
H12	0.059	1.295	-1.461
H13	0.343	2.613	-0.315
H14	2.364	1.303	-0.333
H15	1.562	1.040	1.217
H16	1.681	-0.890	-1.178
H17	2.440	-1.094	0.411
H18	0.067	-1.264	1.415
H19	0.511	-2.552	0.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4212	2.5094	2.9025	3.1200	2.4408	1.4258	1.9997	2.0905	3.3754	3.0246	2.8099	3.9856	4.0395	3.6803	2.5944	3.3697	2.1014	2.0346
C2	1.4212		1.5419	2.5929	3.3483	3.2869	2.4077	1.1042	1.1124	2.1454	2.1852	2.7183	3.4911	4.3453	3.7072	3.6377	4.2592	2.5182	3.2409
C3	2.5094	1.5419		1.5395	2.5654	3.2124	2.9336	2.1790	2.1785	1.1048	1.1056	2.1819	2.1641	3.5022	2.7399	3.7511	4.1411	2.8273	4.0012
C4	2.9025	2.5929	1.5395		1.5404	2.5993	3.0813	3.0467	3.5069	2.1869	2.1613	1.1053	1.1039	2.1727	2.1577	2.9364	3.5330	3.3211	4.1370
C5	3.1200	3.3483	2.5654	1.5404		1.5360	2.5900	4.0773	4.1200	3.4841	2.6534	2.1834	2.1583	1.1046	1.1076	2.1741	2.1713	2.8353	3.5235
C6	2.4408	3.2869	3.2124	2.5993	1.5360		1.5341	4.0556	3.9804	4.2802	3.3349	2.8263	3.5172	2.1595	2.1693	1.1053	1.1059	2.1978	2.1691
C7	1.4258	2.4077	2.9336	3.0813	2.5900	1.5341		3.2902	2.8140	3.9996	3.0049	3.3142	4.1356	3.5159	2.9333	2.1332	2.1628	1.1099	1.1054
H8	1.9997	1.1042	2.1790	3.0467	4.0773	4.0556	3.2902		1.7829	2.3463	3.0584	2.8278	3.8313	4.9520	4.5885	4.1569	5.0996	3.5766	4.0048
H9	2.0905	1.1124	2.1785	3.5069	4.1200	3.9804	2.8140	1.7829		2.6012	2.3787	3.7933	4.3218	5.1861	4.2391	4.4796	4.8086	2.5595	3.4870
H10	3.3754	2.1454	1.1048	2.1869	3.4841	4.2802	3.9996	2.3463	2.6012		1.7602	2.6678	2.3697	4.2867	3.6136	4.7340	5.2212	3.8566	5.0392
H11	3.0246	2.1852	1.1056	2.1613	2.6534	3.3349	3.0049	3.0584	2.3787	1.7602		3.0694	2.6145	3.6461	2.3686	4.1353	4.0440	2.5058	4.0528
H12	2.8099	2.7183	2.1819	1.1053	2.1834	2.8263	3.3142	2.8278	3.7933	2.6678	3.0694		1.7702	2.5659	3.0813	2.7362	3.8575	3.8499	4.2416
H13	3.9856	3.4911	2.1641	1.1039	2.1583	3.5172	4.1356	3.8313	4.3218	2.3697	2.6145	1.7702		2.4084	2.5110	3.8484	4.3204	4.2549	5.2008
H14	4.0395	4.3453	3.5022	2.1727	1.1046	2.1595	3.5159	4.9520	5.1861	4.2867	3.6461	2.5659	2.4084		1.7651	2.4472	2.5105	3.8629	4.3190
H15	3.6803	3.7072	2.7399	2.1577	1.1076	2.1693	2.9333	4.5885	4.2391	3.6136	2.3686	3.0813	2.5110	1.7651		3.0782	2.4443	2.7539	3.8612
H16	2.5944	3.6377	3.7511	2.9364	2.1741	1.1053	2.1332	4.1569	4.4796	4.7340	4.1353	2.7362	3.8484	2.4472	3.0782		1.7725	3.0771	2.4940
H17	3.3697	4.2592	4.1411	3.5330	2.1713	1.1059	2.1628	5.0996	4.8086	5.2212	4.0440	3.8575	4.3204	2.5105	2.4443	1.7725		2.5826	2.4229
H18	2.1014	2.5182	2.8273	3.3211	2.8353	2.1978	1.1099	3.5766	2.5595	3.8566	2.5058	3.8499	4.2549	3.8629	2.7539	3.0771	2.5826		1.7810
H19	2.0346	3.2409	4.0012	4.1370	3.5235	2.1691	1.1054	4.0048	3.4870	5.0392	4.0528	4.2416	5.2008	4.3190	3.8612	2.4940	2.4229	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	115.687	O1	C2	H8	104.009
O1	C2	H9	110.606	O1	C7	C6	111.053
O1	C7	H18	111.327	O1	C7	H19	106.305
C2	O1	C7	115.492	C2	C3	C4	114.589
C2	C3	H10	107.152	C2	C3	H11	110.171
C3	C2	H8	109.769	C3	C2	H9	109.253
C3	C4	C5	112.809	C3	C4	H12	110.090
C3	C4	H13	108.785	C4	C3	H10	110.515
C4	C3	H11	108.473	C4	C5	C6	115.331
C4	C5	H14	109.356	C4	C5	H15	108.035
C5	C4	H12	110.148	C5	C4	H13	108.282
C5	C6	C7	115.055	C5	C6	H16	109.722
C5	C6	H17	109.470	C6	C5	H14	108.628
C6	C5	H15	109.215	C6	C7	H18	111.448
C6	C7	H19	109.458	C7	C6	H16	106.722
C7	C6	H17	108.944	H8	C2	H9	107.094
H10	C3	H11	105.566	H12	C4	H13	106.503
H14	C5	H15	105.861	H16	C6	H17	106.570
H18	C7	H19	107.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
	0.326	0.750	0.806	1.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.448	-1.901	-0.460
y	-1.901	-45.029	-1.482
z	-0.460	-1.482	-44.643

Traceless
	x	y	z
x	1.388	-1.901	-0.460
y	-1.901	-0.984	-1.482
z	-0.460	-1.482	-0.404

Polar
3z²-r²	-0.809
x²-y²	1.581
xy	-1.901
xz	-0.460
yz	-1.482

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

	x	y	z
x	11.236	-0.394	-0.069
y	-0.394	10.561	-0.198
z	-0.069	-0.198	9.000

<r²> (average value of r²) Å²

<r²>	213.198
(<r²>)^1/2	14.601

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)