CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-309.299295
Energy at 298.15K
HF Energy	-309.299295
Nuclear repulsion energy	333.818936

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3152	56.20
2	A	3147	3147	24.45
3	A	3144	3144	10.10
4	A	3128	3128	47.81
5	A	3122	3122	24.90
6	A	3115	3115	27.55
7	A	3096	3096	14.14
8	A	3090	3090	13.24
9	A	3082	3082	28.93
10	A	3070	3070	17.89
11	A	3050	3050	33.55
12	A	3035	3035	62.72
13	A	1577	1577	17.80
14	A	1563	1563	4.66
15	A	1557	1557	4.22
16	A	1551	1551	6.64
17	A	1547	1547	5.28
18	A	1536	1536	8.98
19	A	1451	1451	0.85
20	A	1433	1433	1.24
21	A	1432	1432	1.00
22	A	1416	1416	1.67
23	A	1412	1412	0.73
24	A	1409	1409	10.88
25	A	1361	1361	2.81
26	A	1356	1356	0.38
27	A	1321	1321	1.17
28	A	1300	1300	11.22
29	A	1274	1274	1.83
30	A	1253	1253	3.20
31	A	1176	1176	55.10
32	A	1139	1139	35.01
33	A	1126	1126	8.44
34	A	1081	1081	2.24
35	A	1057	1057	14.72
36	A	1022	1022	12.32
37	A	1006	1006	12.21
38	A	932	932	1.40
39	A	914	914	4.23
40	A	865	865	1.17
41	A	846	846	2.40
42	A	823	823	7.70
43	A	763	763	2.81
44	A	574	574	6.22
45	A	518	518	3.58
46	A	423	423	2.33
47	A	368	368	1.47
48	A	325	325	0.29
49	A	276	276	3.87
50	A	196	196	3.54
51	A	137	137	3.52

Unscaled Zero Point Vibrational Energy (zpe) 39270.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39270.7 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 wB97X-D/3-21G

A	B	C
0.11100	0.09936	0.06064

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.669	-1.246	-0.524
C2	-1.690	-0.355	-0.016
C3	-1.166	1.026	0.425
C4	0.042	1.495	-0.415
C5	1.384	0.968	0.140
C6	1.622	-0.533	-0.097
C7	0.468	-1.425	0.366
H8	-2.377	-0.237	-0.857
H9	-2.237	-0.823	0.815
H10	-1.991	1.742	0.336
H11	-0.874	1.005	1.482
H12	-0.081	1.174	-1.454
H13	0.076	2.590	-0.402
H14	2.207	1.526	-0.322
H15	1.419	1.177	1.218
H16	1.752	-0.715	-1.169
H17	2.543	-0.841	0.413
H18	0.203	-1.214	1.412
H19	0.755	-2.478	0.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4468	2.5119	2.8337	3.0914	2.4374	1.4547	2.0116	2.1049	3.3788	3.0214	2.6587	3.9098	3.9994	3.6416	2.5614	3.3708	2.1227	2.0511
C2	1.4468		1.5417	2.5648	3.3497	3.3177	2.4382	1.0930	1.0999	2.1477	2.1810	2.6447	3.4555	4.3376	3.6783	3.6476	4.2823	2.5210	3.2521
C3	2.5119	1.5417		1.5432	2.5659	3.2367	2.9463	2.1696	2.1730	1.0964	1.0965	2.1747	2.1613	3.4903	2.7074	3.7531	4.1523	2.8042	3.9984
C4	2.8337	2.5648	1.5432		1.5450	2.5909	3.0526	3.0076	3.4756	2.1813	2.1619	1.0951	1.0959	2.1677	2.1595	2.8948	3.5212	3.2708	4.0975
C5	3.0914	3.3497	2.5659	1.5450		1.5383	2.5725	4.0732	4.0960	3.4684	2.6263	2.1752	2.1534	1.0966	1.0984	2.1640	2.1657	2.7878	3.5062
C6	2.4374	3.3177	3.2367	2.5909	1.5383		1.5308	4.0818	3.9765	4.2922	3.3297	2.7676	3.4987	2.1520	2.1664	1.0952	1.0969	2.1803	2.1644
C7	1.4547	2.4382	2.9463	3.0526	2.5725	1.5308		3.3168	2.8073	4.0100	2.9914	3.2206	4.1071	3.4939	2.8982	2.1238	2.1570	1.0990	1.0940
H8	2.0116	1.0930	2.1696	3.0076	4.0732	4.0818	3.3168		1.7776	2.3430	3.0450	2.7602	3.7705	4.9404	4.5511	4.1685	5.1176	3.5716	4.0183
H9	2.1049	1.0999	2.1730	3.4756	4.0960	3.9765	2.8073	1.7776		2.6212	2.3760	3.7134	4.2994	5.1540	4.1867	4.4569	4.7976	2.5420	3.4595
H10	3.3788	2.1477	1.0964	2.1813	3.4684	4.2922	4.0100	2.3430	2.6212		1.7620	2.6793	2.3534	4.2554	3.5674	4.7242	5.2192	3.8350	5.0353
H11	3.0214	2.1810	1.0965	2.1619	2.6263	3.3297	2.9914	3.0450	2.3760	1.7620		3.0458	2.6391	3.6079	2.3139	4.1084	4.0278	2.4669	4.0254
H12	2.6587	2.6447	2.1747	1.0951	2.1752	2.7676	3.2206	2.7602	3.7134	2.6793	3.0458		1.7711	2.5772	3.0646	2.6480	3.7994	3.7411	4.1326
H13	3.9098	3.4555	2.1613	1.0959	2.1534	3.4987	4.1071	3.7705	4.2994	2.3534	2.6391	1.7711		2.3838	2.5353	3.7847	4.3041	4.2163	5.1602
H14	3.9994	4.3376	3.4903	2.1677	1.0966	2.1520	3.4939	4.9404	5.1540	4.2554	3.6079	2.5772	2.3838		1.7651	2.4384	2.5007	3.8116	4.3027
H15	3.6416	3.6783	2.7074	2.1595	1.0984	2.1664	2.8982	4.5511	4.1867	3.5674	2.3139	3.0646	2.5353	1.7651		3.0639	2.4458	2.6889	3.8288
H16	2.5614	3.6476	3.7531	2.8948	2.1640	1.0952	2.1238	4.1685	4.4569	4.7242	4.1084	2.6480	3.7847	2.4384	3.0639		1.7734	3.0509	2.4958
H17	3.3708	4.2823	4.1523	3.5212	2.1657	1.0969	2.1570	5.1176	4.7976	5.2192	4.0278	3.7994	4.3041	2.5007	2.4458	1.7734		2.5719	2.4280
H18	2.1227	2.5210	2.8042	3.2708	2.7878	2.1803	1.0990	3.5716	2.5420	3.8350	2.4669	3.7411	4.2163	3.8116	2.6889	3.0509	2.5719		1.7783
H19	2.0511	3.2521	3.9984	4.0975	3.5062	2.1644	1.0940	4.0183	3.4595	5.0353	4.0254	4.1326	5.1602	4.3027	3.8288	2.4958	2.4280	1.7783

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.355	O1	C2	H8	103.886
O1	C2	H9	110.747	O1	C7	C6	109.428
O1	C7	H18	111.697	O1	C7	H19	106.314
C2	O1	C7	114.353	C2	C3	C4	112.486
C2	C3	H10	107.806	C2	C3	H11	110.386
C3	C2	H8	109.701	C3	C2	H9	109.558
C3	C4	C5	112.373	C3	C4	H12	109.867
C3	C4	H13	108.775	C4	C3	H10	110.305
C4	C3	H11	108.786	C4	C5	C6	114.342
C4	C5	H14	109.108	C4	C5	H15	108.374
C5	C4	H12	109.782	C5	C4	H13	108.047
C5	C6	C7	113.899	C5	C6	H16	109.360
C5	C6	H17	109.398	C6	C5	H14	108.352
C6	C5	H15	109.366	C6	C7	H18	110.943
C6	C7	H19	109.977	C7	C6	H16	106.771
C7	C6	H17	109.229	H8	C2	H9	108.317
H10	C3	H11	106.924	H12	C4	H13	107.872
H14	C5	H15	107.057	H16	C6	H17	108.004
H18	C7	H19	108.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.506
2	C	-0.144
3	C	-0.468
4	C	-0.407
5	C	-0.406
6	C	-0.427
7	C	-0.153
8	H	0.224
9	H	0.192
10	H	0.215
11	H	0.206
12	H	0.222
13	H	0.207
14	H	0.211
15	H	0.197
16	H	0.226
17	H	0.199
18	H	0.187
19	H	0.223

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

	x	y	z	Total
	0.207	0.879	1.208	1.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.352	-2.123	-0.510
y	-2.123	-45.482	-2.217
z	-0.510	-2.217	-44.806

Traceless
	x	y	z
x	2.792	-2.123	-0.510
y	-2.123	-1.903	-2.217
z	-0.510	-2.217	-0.889

Polar
3z²-r²	-1.778
x²-y²	3.130
xy	-2.123
xz	-0.510
yz	-2.217

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

	x	y	z
x	9.820	-0.411	-0.012
y	-0.411	9.037	-0.184
z	-0.012	-0.184	7.990

<r²> (average value of r²) Å²

<r²>	211.816
(<r²>)^1/2	14.554

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/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: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)