CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-309.385944
Energy at 298.15K
HF Energy	-309.385944
Nuclear repulsion energy	332.272360

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2987	85.34
2	A	3098	2981	16.45
3	A	3094	2977	11.58
4	A	3080	2963	54.36
5	A	3074	2957	28.71
6	A	3068	2951	27.44
7	A	3053	2937	23.27
8	A	3044	2929	19.20
9	A	3042	2927	26.54
10	A	3028	2913	16.24
11	A	3019	2904	35.01
12	A	2995	2882	67.89
13	A	1566	1507	11.12
14	A	1556	1497	3.94
15	A	1547	1488	0.71
16	A	1546	1488	6.22
17	A	1543	1484	3.43
18	A	1532	1474	5.01
19	A	1439	1384	0.87
20	A	1423	1369	2.49
21	A	1418	1364	0.50
22	A	1403	1350	0.91
23	A	1399	1346	2.05
24	A	1396	1343	10.44
25	A	1348	1297	2.50
26	A	1343	1292	0.38
27	A	1304	1255	0.51
28	A	1284	1235	9.57
29	A	1258	1210	1.20
30	A	1236	1189	2.54
31	A	1154	1110	28.86
32	A	1111	1069	50.96
33	A	1099	1058	11.86
34	A	1067	1026	2.81
35	A	1034	995	12.46
36	A	1003	964	19.66
37	A	982	945	12.63
38	A	917	882	1.51
39	A	895	861	3.58
40	A	845	813	1.43
41	A	833	801	1.44
42	A	805	775	6.77
43	A	747	719	2.56
44	A	564	542	5.56
45	A	505	486	3.56
46	A	410	394	1.94
47	A	356	343	1.38
48	A	321	308	0.15
49	A	269	259	3.83
50	A	190	183	3.78
51	A	124	119	2.60

Unscaled Zero Point Vibrational Energy (zpe) 38734.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37262.9 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/3-21G*

A	B	C
0.10960	0.09864	0.05994

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.630	-1.272	-0.526
C2	-1.684	-0.409	-0.008
C3	-1.210	1.000	0.419
C4	-0.007	1.506	-0.415
C5	1.353	1.014	0.145
C6	1.646	-0.483	-0.096
C7	0.525	-1.424	0.364
H8	-2.382	-0.325	-0.847
H9	-2.212	-0.891	0.829
H10	-2.060	1.686	0.313
H11	-0.929	1.004	1.479
H12	-0.116	1.189	-1.458
H13	-0.004	2.603	-0.397
H14	2.161	1.601	-0.311
H15	1.377	1.221	1.224
H16	1.784	-0.658	-1.170
H17	2.581	-0.757	0.412
H18	0.257	-1.241	1.415
H19	0.848	-2.467	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		1.4572	2.5280	2.8493	3.1000	2.4478	1.4659	2.0167	2.1169	3.3913	3.0480	2.6816	3.9274	4.0117	3.6480	2.5736	3.3845	2.1337	2.0596
C2	1.4572		1.5469	2.5779	3.3575	3.3326	2.4595	1.0942	1.1011	2.1530	2.1864	2.6673	3.4705	4.3495	3.6807	3.6662	4.2997	2.5467	3.2744
C3	2.5280	1.5469		1.5483	2.5774	3.2591	2.9815	2.1752	2.1795	1.0979	1.0973	2.1804	2.1648	3.5009	2.7184	3.7728	4.1780	2.8576	4.0342
C4	2.8493	2.5779	1.5483		1.5506	2.6055	3.0780	3.0295	3.4865	2.1859	2.1655	1.0959	1.0972	2.1725	2.1641	2.9081	3.5355	3.3106	4.1202
C5	3.1000	3.3575	2.5774	1.5506		1.5439	2.5844	4.0894	4.0994	3.4828	2.6433	2.1813	2.1586	1.0979	1.0995	2.1696	2.1715	2.8101	3.5191
C6	2.4478	3.3326	3.2591	2.6055	1.5439		1.5352	4.1003	3.9885	4.3140	3.3651	2.7847	3.5120	2.1569	2.1722	1.0964	1.0984	2.1879	2.1694
C7	1.4659	2.4595	2.9815	3.0780	2.5844	1.5352		3.3349	2.8263	4.0448	3.0420	3.2494	4.1322	3.5051	2.9092	2.1276	2.1620	1.0994	1.0954
H8	2.0167	1.0942	2.1752	3.0295	4.0894	4.1003	3.3349		1.7780	2.3442	3.0481	2.7923	3.7983	4.9631	4.5616	4.1913	5.1376	3.5941	4.0323
H9	2.1169	1.1011	2.1795	3.4865	4.0994	3.9885	2.8263	1.7780		2.6334	2.3793	3.7352	4.3111	5.1607	4.1828	4.4741	4.8123	2.5612	3.4866
H10	3.3913	2.1530	1.0979	2.1859	3.4828	4.3140	4.0448	2.3442	2.6334		1.7625	2.6765	2.3601	4.2679	3.5863	4.7403	5.2458	3.8927	5.0701
H11	3.0480	2.1864	1.0973	2.1655	2.6433	3.3651	3.0420	3.0481	2.3793	1.7625		3.0534	2.6324	3.6205	2.3299	4.1398	4.0690	2.5398	4.0828
H12	2.6816	2.6673	2.1804	1.0959	2.1813	2.7847	3.2494	2.7923	3.7352	2.6765	3.0534		1.7717	2.5829	3.0702	2.6650	3.8153	3.7808	4.1558
H13	3.9274	3.4705	2.1648	1.0972	2.1586	3.5120	4.1322	3.7983	4.3111	2.3601	2.6324	1.7717		2.3873	2.5386	3.7980	4.3156	4.2570	5.1832
H14	4.0117	4.3495	3.5009	2.1725	1.0979	2.1569	3.5051	4.9631	5.1607	4.2679	3.6205	2.5829	2.3873		1.7654	2.4453	2.5019	3.8312	4.3133
H15	3.6480	3.6807	2.7184	2.1641	1.0995	2.1722	2.9092	4.5616	4.1828	3.5863	2.3299	3.0702	2.5386	1.7654		3.0701	2.4539	2.7111	3.8460
H16	2.5736	3.6662	3.7728	2.9081	2.1696	1.0964	2.1276	4.1913	4.4741	4.7403	4.1398	2.6650	3.7980	2.4453	3.0701		1.7738	3.0578	2.4935
H17	3.3845	4.2997	4.1780	3.5355	2.1715	1.0984	2.1620	5.1376	4.8123	5.2458	4.0690	3.8153	4.3156	2.5019	2.4539	1.7738		2.5763	2.4382
H18	2.1337	2.5467	2.8576	3.3106	2.8101	2.1879	1.0994	3.5941	2.5612	3.8927	2.5398	3.7808	4.2570	3.8312	2.7111	3.0578	2.5763		1.7791
H19	2.0596	3.2744	4.0342	4.1202	3.5191	2.1694	1.0954	4.0323	3.4866	5.0701	4.0828	4.1558	5.1832	4.3133	3.8460	2.4935	2.4382	1.7791

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.567	O1	C2	H8	103.531
O1	C2	H9	110.910	O1	C7	C6	109.282
O1	C7	H18	111.767	O1	C7	H19	106.147
C2	O1	C7	114.575	C2	C3	C4	112.784
C2	C3	H10	107.776	C2	C3	H11	110.399
C3	C2	H8	109.703	C3	C2	H9	109.640
C3	C4	C5	112.551	C3	C4	H12	109.911
C3	C4	H13	108.632	C4	C3	H10	110.232
C4	C3	H11	108.670	C4	C5	C6	114.695
C4	C5	H14	109.026	C4	C5	H15	108.289
C5	C4	H12	109.832	C5	C4	H13	108.000
C5	C6	C7	114.136	C5	C6	H16	109.345
C5	C6	H17	109.371	C6	C5	H14	108.277
C6	C5	H15	109.367	C6	C7	H18	111.215
C6	C7	H19	109.988	C7	C6	H16	106.714
C7	C6	H17	109.235	H8	C2	H9	108.171
H10	C3	H11	106.812	H12	C4	H13	107.774
H14	C5	H15	106.913	H16	C6	H17	107.837
H18	C7	H19	108.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	-0.117
3	C	-0.421
4	C	-0.364
5	C	-0.364
6	C	-0.381
7	C	-0.128
8	H	0.202
9	H	0.172
10	H	0.192
11	H	0.187
12	H	0.200
13	H	0.185
14	H	0.188
15	H	0.178
16	H	0.204
17	H	0.177
18	H	0.172
19	H	0.200

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

	x	y	z	Total
	0.184	0.844	1.157	1.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.688	-1.929	-0.424
y	-1.929	-45.900	-2.116
z	-0.424	-2.116	-45.138

Traceless
	x	y	z
x	2.831	-1.929	-0.424
y	-1.929	-1.987	-2.116
z	-0.424	-2.116	-0.844

Polar
3z²-r²	-1.687
x²-y²	3.212
xy	-1.929
xz	-0.424
yz	-2.116

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

	x	y	z
x	10.078	-0.423	-0.002
y	-0.423	9.176	-0.188
z	-0.002	-0.188	8.022

<r²> (average value of r²) Å²

<r²>	213.970
(<r²>)^1/2	14.628

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)