CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-311.021357
Energy at 298.15K
HF Energy	-311.021357
Nuclear repulsion energy	334.991959

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2975	93.93
2	A	3104	2972	38.98
3	A	3101	2968	11.26
4	A	3096	2964	77.83
5	A	3090	2958	36.74
6	A	3084	2953	16.05
7	A	3052	2922	18.82
8	A	3050	2920	21.99
9	A	3049	2918	47.36
10	A	3033	2903	25.77
11	A	3012	2884	42.59
12	A	2997	2869	79.16
13	A	1503	1439	7.15
14	A	1489	1425	5.11
15	A	1486	1422	8.80
16	A	1478	1415	6.61
17	A	1474	1411	4.79
18	A	1463	1401	2.42
19	A	1419	1358	5.67
20	A	1404	1344	0.71
21	A	1403	1343	6.42
22	A	1393	1334	2.04
23	A	1384	1324	0.42
24	A	1360	1302	1.14
25	A	1331	1274	8.83
26	A	1318	1262	11.26
27	A	1292	1237	5.68
28	A	1272	1218	20.70
29	A	1244	1191	1.99
30	A	1213	1161	6.12
31	A	1193	1142	100.20
32	A	1139	1091	9.05
33	A	1132	1084	6.23
34	A	1062	1017	7.76
35	A	1038	993	11.80
36	A	1034	990	9.03
37	A	994	951	7.98
38	A	916	877	2.95
39	A	910	871	0.75
40	A	871	834	2.43
41	A	838	802	5.50
42	A	822	787	5.09
43	A	767	734	0.92
44	A	572	548	5.78
45	A	511	489	1.96
46	A	421	403	1.58
47	A	361	345	0.59
48	A	327	313	0.17
49	A	278	266	2.21
50	A	198	189	1.96
51	A	134	129	2.76

Unscaled Zero Point Vibrational Energy (zpe) 38608.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 36959.7 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/aug-cc-pVDZ

A	B	C
0.11115	0.10051	0.06053

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.833	-1.184	-0.480
C2	-1.703	-0.156	-0.047
C3	-1.020	1.137	0.413
C4	0.239	1.514	-0.378
C5	1.497	0.796	0.125
C6	1.523	-0.716	-0.109
C7	0.277	-1.464	0.355
H8	-2.337	0.048	-0.920
H9	-2.358	-0.531	0.761
H10	-1.771	1.937	0.337
H11	-0.760	1.070	1.480
H12	0.087	1.307	-1.449
H13	0.403	2.596	-0.284
H14	2.382	1.239	-0.355
H15	1.600	0.997	1.204
H16	1.643	-0.924	-1.183
H17	2.400	-1.145	0.399
H18	0.044	-1.243	1.412
H19	0.450	-2.547	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4147	2.4939	2.9043	3.1168	2.4307	1.4168	1.9938	2.0719	3.3598	2.9873	2.8267	3.9819	4.0277	3.6757	2.5871	3.3507	2.0859	2.0194
C2	1.4147		1.5332	2.5822	3.3433	3.2753	2.4071	1.0982	1.1054	2.1291	2.1734	2.7038	3.4737	4.3279	3.7155	3.6163	4.2446	2.5224	3.2337
C3	2.4939	1.5332		1.5334	2.5565	3.1898	2.9076	2.1673	2.1667	1.0999	1.1006	2.1725	2.1539	3.4892	2.7404	3.7264	4.1122	2.7921	3.9687
C4	2.9043	2.5822	1.5334		1.5337	2.5870	3.0672	3.0125	3.4958	2.1749	2.1555	1.1008	1.0991	2.1612	2.1502	2.9259	3.5140	3.2924	4.1187
C5	3.1168	3.3433	2.5565	1.5337		1.5298	2.5791	4.0439	4.1268	3.4685	2.6466	2.1739	2.1463	1.0998	1.1027	2.1654	2.1588	2.8150	3.5064
C6	2.4307	3.2753	3.1898	2.5870	1.5298		1.5265	4.0180	3.9824	4.2533	3.3052	2.8193	3.5008	2.1491	2.1598	1.1003	1.1010	2.1862	2.1579
C7	1.4168	2.4071	2.9076	3.0672	2.5791	1.5265		3.2783	2.8251	3.9706	2.9598	3.3123	4.1128	3.4993	2.9208	2.1273	2.1478	1.1044	1.0987
H8	1.9938	1.0982	2.1673	3.0125	4.0439	4.0180	3.2783		1.7776	2.3383	3.0482	2.7822	3.7952	4.8999	4.5730	4.1056	5.0605	3.5743	3.9923
H9	2.0719	1.1054	2.1667	3.4958	4.1268	3.9824	2.8251	1.7776		2.5718	2.3738	3.7735	4.3006	5.1817	4.2662	4.4660	4.8121	2.5893	3.4903
H10	3.3598	2.1291	1.0999	2.1749	3.4685	4.2533	3.9706	2.3383	2.5718		1.7557	2.6532	2.3553	4.2681	3.6056	4.7066	5.1874	3.8162	5.0041
H11	2.9873	2.1734	1.1006	2.1555	2.6466	3.3052	2.9598	3.0482	2.3738	1.7557		3.0579	2.6069	3.6422	2.3767	4.1034	4.0076	2.4491	3.9978
H12	2.8267	2.7038	2.1725	1.1008	2.1739	2.8193	3.3123	2.7822	3.7735	2.6532	3.0579		1.7656	2.5434	3.0696	2.7327	3.8445	3.8324	4.2390
H13	3.9819	3.4737	2.1539	1.0991	2.1463	3.5008	4.1128	3.7952	4.3006	2.3553	2.6069	1.7656		2.4011	2.4912	3.8388	4.2964	4.2126	5.1741
H14	4.0277	4.3279	3.4892	2.1612	1.0998	2.1491	3.4993	4.8999	5.1817	4.2681	3.6422	2.5434	2.4011		1.7608	2.4309	2.5009	3.8401	4.2975
H15	3.6757	3.7155	2.7404	2.1502	1.1027	2.1598	2.9208	4.5730	4.2662	3.6056	2.3767	3.0696	2.4912	1.7608		3.0643	2.4250	2.7352	3.8391
H16	2.5871	3.6163	3.7264	2.9259	2.1654	1.1003	2.1273	4.1056	4.4660	4.7066	4.1034	2.7327	3.8388	2.4309	3.0643		1.7678	3.0647	2.4894
H17	3.3507	4.2446	4.1122	3.5140	2.1588	1.1010	2.1478	5.0605	4.8121	5.1874	4.0076	3.8445	4.2964	2.5009	2.4250	1.7678		2.5666	2.4048
H18	2.0859	2.5224	2.7921	3.2924	2.8150	2.1862	1.1044	3.5743	2.5893	3.8162	2.4491	3.8324	4.2126	3.8401	2.7352	3.0647	2.5666		1.7742
H19	2.0194	3.2337	3.9687	4.1187	3.5064	2.1579	1.0987	3.9923	3.4903	5.0041	3.9978	4.2390	5.1741	4.2975	3.8391	2.4894	2.4048	1.7742

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.503	O1	C2	H8	104.307
O1	C2	H9	109.995	O1	C7	C6	111.296
O1	C7	H18	111.046	O1	C7	H19	106.108
C2	O1	C7	116.449	C2	C3	C4	114.713
C2	C3	H10	106.761	C2	C3	H11	110.135
C3	C2	H8	109.796	C3	C2	H9	109.335
C3	C4	C5	112.928	C3	C4	H12	110.037
C3	C4	H13	108.688	C4	C3	H10	110.280
C4	C3	H11	108.728	C4	C5	C6	115.227
C4	C5	H14	109.198	C4	C5	H15	108.180
C5	C4	H12	110.127	C5	C4	H13	108.087
C5	C6	C7	115.098	C5	C6	H16	109.750
C5	C6	H17	109.199	C6	C5	H14	108.517
C6	C5	H15	109.179	C6	C7	H18	111.388
C6	C7	H19	109.495	C7	C6	H16	107.042
C7	C6	H17	108.574	H8	C2	H9	107.546
H10	C3	H11	105.854	H12	C4	H13	106.755
H14	C5	H15	106.163	H16	C6	H17	106.851
H18	C7	H19	107.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.593
2	C	0.977
3	C	0.562
4	C	0.877
5	C	0.548
6	C	0.649
7	C	0.915
8	H	-0.407
9	H	-0.267
10	H	-0.319
11	H	-0.409
12	H	-0.361
13	H	-0.308
14	H	-0.285
15	H	-0.339
16	H	-0.327
17	H	-0.253
18	H	-0.222
19	H	-0.439

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

	x	y	z	Total
	0.405	0.897	0.979	1.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.053	-2.263	-0.613
y	-2.263	-45.766	-1.804
z	-0.613	-1.804	-45.371

Traceless
	x	y	z
x	1.516	-2.263	-0.613
y	-2.263	-1.054	-1.804
z	-0.613	-1.804	-0.462

Polar
3z²-r²	-0.924
x²-y²	1.714
xy	-2.263
xz	-0.613
yz	-1.804

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

	x	y	z
x	12.141	-0.317	-0.099
y	-0.317	11.582	-0.149
z	-0.099	-0.149	10.050

<r²> (average value of r²) Å²

<r²>	212.060
(<r²>)^1/2	14.562

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)