CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-311.162195
Energy at 298.15K
HF Energy	-311.162195
Nuclear repulsion energy	334.075144

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	2970	73.42
2	A	3060	2958	89.99
3	A	3056	2955	14.12
4	A	3051	2949	71.85
5	A	3044	2943	22.15
6	A	3039	2938	44.93
7	A	3017	2917	14.82
8	A	3015	2915	33.52
9	A	3010	2910	28.73
10	A	2996	2897	20.63
11	A	2983	2884	42.97
12	A	2961	2863	81.45
13	A	1514	1464	6.03
14	A	1504	1454	3.61
15	A	1495	1445	5.58
16	A	1491	1442	5.41
17	A	1486	1437	3.95
18	A	1474	1425	3.34
19	A	1417	1370	3.65
20	A	1401	1355	8.64
21	A	1394	1348	1.73
22	A	1388	1342	1.65
23	A	1382	1336	0.61
24	A	1366	1321	0.08
25	A	1328	1284	2.95
26	A	1314	1270	8.85
27	A	1286	1244	3.58
28	A	1269	1227	15.34
29	A	1240	1199	1.82
30	A	1205	1165	4.36
31	A	1162	1123	71.00
32	A	1127	1089	55.22
33	A	1107	1070	4.39
34	A	1044	1009	1.37
35	A	1030	996	11.15
36	A	1005	971	15.13
37	A	986	953	13.29
38	A	905	875	0.11
39	A	898	868	3.39
40	A	849	821	2.99
41	A	829	802	3.77
42	A	809	782	6.85
43	A	752	727	1.53
44	A	567	548	6.31
45	A	502	485	2.10
46	A	410	397	1.56
47	A	352	341	0.58
48	A	320	309	0.15
49	A	274	265	2.54
50	A	189	182	2.34
51	A	131	126	2.25

Unscaled Zero Point Vibrational Energy (zpe) 38251.3 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 36981.4 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/6-311G**

A	B	C
0.11002	0.10019	0.06001

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.765	-1.221	-0.487
C2	-1.697	-0.250	-0.032
C3	-1.094	1.098	0.402
C4	0.158	1.529	-0.381
C5	1.452	0.872	0.133
C6	1.568	-0.640	-0.103
C7	0.361	-1.463	0.349
H8	-2.364	-0.100	-0.885
H9	-2.303	-0.661	0.791
H10	-1.881	1.853	0.296
H11	-0.846	1.076	1.469
H12	0.026	1.319	-1.449
H13	0.270	2.615	-0.289
H14	2.313	1.363	-0.334
H15	1.534	1.076	1.209
H16	1.706	-0.838	-1.172
H17	2.465	-1.016	0.405
H18	0.118	-1.275	1.405
H19	0.588	-2.529	0.253

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4210	2.5053	2.9027	3.1114	2.4354	1.4241	1.9922	2.0760	3.3624	3.0184	2.8288	3.9774	4.0219	3.6663	2.5932	3.3574	2.0890	2.0228
C2	1.4210		1.5393	2.5942	3.3473	3.2899	2.4200	1.0929	1.1010	2.1359	2.1763	2.7277	3.4843	4.3331	3.7070	3.6376	4.2548	2.5321	3.2404
C3	2.5053	1.5393		1.5383	2.5700	3.2195	2.9466	2.1692	2.1703	1.0957	1.0961	2.1742	2.1530	3.4953	2.7494	3.7506	4.1398	2.8477	4.0013
C4	2.9027	2.5942	1.5383		1.5392	2.6020	3.0869	3.0450	3.4970	2.1731	2.1534	1.0958	1.0950	2.1614	2.1507	2.9366	3.5239	3.3249	4.1299
C5	3.1114	3.3473	2.5700	1.5392		1.5349	2.5866	4.0674	4.1089	3.4783	2.6660	2.1756	2.1472	1.0955	1.0981	2.1660	2.1603	2.8298	3.5114
C6	2.4354	3.2899	3.2195	2.6020	1.5349		1.5296	4.0456	3.9732	4.2748	3.3538	2.8332	3.5089	2.1496	2.1608	1.0957	1.0971	2.1866	2.1580
C7	1.4241	2.4200	2.9466	3.0869	2.5866	1.5296		3.2875	2.8169	4.0037	3.0268	3.3297	4.1284	3.5021	2.9266	2.1249	2.1513	1.0994	1.0940
H8	1.9922	1.0929	2.1692	3.0450	4.0674	4.0456	3.2875		1.7678	2.3329	3.0382	2.8368	3.8294	4.9315	4.5788	4.1466	5.0815	3.5754	3.9885
H9	2.0760	1.1010	2.1703	3.4970	4.1089	3.9732	2.8169	1.7678		2.5973	2.3671	3.7897	4.3031	5.1641	4.2331	4.4672	4.7964	2.5720	3.4834
H10	3.3624	2.1359	1.0957	2.1731	3.4783	4.2748	4.0037	2.3329	2.5973		1.7471	2.6391	2.3556	4.2691	3.6197	4.7185	5.2090	3.8747	5.0302
H11	3.0184	2.1763	1.0961	2.1534	2.6660	3.3538	3.0268	3.0382	2.3671	1.7471		3.0549	2.5887	3.6484	2.3944	4.1418	4.0588	2.5423	4.0664
H12	2.8288	2.7277	2.1742	1.0958	2.1756	2.8332	3.3297	2.8368	3.7897	2.6391	3.0549		1.7555	2.5442	3.0649	2.7480	3.8520	3.8576	4.2451
H13	3.9774	3.4843	2.1530	1.0950	2.1472	3.5089	4.1284	3.8294	4.3031	2.3556	2.5887	1.7555		2.3960	2.4912	3.8420	4.2991	4.2451	5.1818
H14	4.0219	4.3331	3.4953	2.1614	1.0955	2.1496	3.5021	4.9315	5.1641	4.2691	3.6484	2.5442	2.3960		1.7515	2.4321	2.4964	3.8472	4.2977
H15	3.6663	3.7070	2.7494	2.1507	1.0981	2.1608	2.9266	4.5788	4.2331	3.6197	2.3944	3.0649	2.4912	1.7515		3.0598	2.4274	2.7521	3.8484
H16	2.5932	3.6376	3.7506	2.9366	2.1660	1.0957	2.1249	4.1466	4.4672	4.7185	4.1418	2.7480	3.8420	2.4321	3.0598		1.7592	3.0585	2.4783
H17	3.3574	4.2548	4.1398	3.5239	2.1603	1.0971	2.1513	5.0815	4.7964	5.2090	4.0588	3.8520	4.2991	2.4964	2.4274	1.7592		2.5639	2.4154
H18	2.0890	2.5321	2.8477	3.3249	2.8298	2.1866	1.0994	3.5754	2.5720	3.8747	2.5423	3.8576	4.2451	3.8472	2.7521	3.0585	2.5639		1.7665
H19	2.0228	3.2404	4.0013	4.1299	3.5114	2.1580	1.0940	3.9885	3.4834	5.0302	4.0664	4.2451	5.1818	4.2977	3.8484	2.4783	2.4154	1.7665

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.564	O1	C2	H8	104.075
O1	C2	H9	110.152	O1	C7	C6	111.029
O1	C7	H18	111.097	O1	C7	H19	106.153
C2	O1	C7	116.551	C2	C3	C4	114.902
C2	C3	H10	107.108	C2	C3	H11	110.203
C3	C2	H8	109.837	C3	C2	H9	109.444
C3	C4	C5	113.248	C3	C4	H12	110.122
C3	C4	H13	108.517	C4	C3	H10	110.043
C4	C3	H11	108.484	C4	C5	C6	115.649
C4	C5	H14	109.075	C4	C5	H15	108.103
C5	C4	H12	110.173	C5	C4	H13	108.010
C5	C6	C7	115.140	C5	C6	H16	109.719
C5	C6	H17	109.191	C6	C5	H14	108.453
C6	C5	H15	109.173	C6	C7	H18	111.496
C6	C7	H19	109.557	C7	C6	H16	106.904
C7	C6	H17	108.852	H8	C2	H9	107.376
H10	C3	H11	105.711	H12	C4	H13	106.510
H14	C5	H15	105.960	H16	C6	H17	106.693
H18	C7	H19	107.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.376
2	C	0.018
3	C	-0.277
4	C	-0.199
5	C	-0.221
6	C	-0.199
7	C	-0.015
8	H	0.106
9	H	0.097
10	H	0.113
11	H	0.109
12	H	0.114
13	H	0.108
14	H	0.110
15	H	0.101
16	H	0.112
17	H	0.100
18	H	0.089
19	H	0.110

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

	x	y	z	Total
	0.298	0.843	0.975	1.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.009	-2.123	-0.495
y	-2.123	-46.120	-1.819
z	-0.495	-1.819	-45.665

Traceless
	x	y	z
x	1.884	-2.123	-0.495
y	-2.123	-1.283	-1.819
z	-0.495	-1.819	-0.600

Polar
3z²-r²	-1.201
x²-y²	2.111
xy	-2.123
xz	-0.495
yz	-1.819

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

	x	y	z
x	11.373	-0.383	-0.092
y	-0.383	10.625	-0.196
z	-0.092	-0.196	9.269

<r²> (average value of r²) Å²

<r²>	213.491
(<r²>)^1/2	14.611

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)