CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-311.103253
Energy at 298.15K
HF Energy	-311.103253
Nuclear repulsion energy	333.510384

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	2975	67.72
2	A	3074	2964	71.93
3	A	3070	2960	43.59
4	A	3065	2955	50.96
5	A	3056	2947	24.68
6	A	3052	2942	46.09
7	A	3028	2920	21.20
8	A	3025	2916	38.37
9	A	3021	2912	38.24
10	A	3007	2899	25.22
11	A	2997	2890	44.24
12	A	2977	2871	82.89
13	A	1516	1461	5.17
14	A	1506	1452	3.86
15	A	1498	1444	6.15
16	A	1494	1440	5.73
17	A	1489	1435	3.99
18	A	1477	1424	3.15
19	A	1418	1367	6.53
20	A	1402	1352	11.45
21	A	1395	1345	0.49
22	A	1390	1340	2.53
23	A	1383	1333	0.96
24	A	1363	1314	0.17
25	A	1326	1278	4.00
26	A	1311	1264	9.87
27	A	1285	1239	4.40
28	A	1267	1222	16.28
29	A	1238	1194	1.74
30	A	1204	1161	4.18
31	A	1166	1124	83.37
32	A	1130	1090	48.48
33	A	1109	1069	4.20
34	A	1044	1006	3.12
35	A	1028	991	9.48
36	A	1006	970	17.12
37	A	986	951	12.65
38	A	907	874	0.20
39	A	898	866	3.19
40	A	849	818	3.27
41	A	829	799	4.02
42	A	811	782	7.29
43	A	753	726	1.57
44	A	565	545	6.27
45	A	502	484	1.99
46	A	410	395	1.56
47	A	351	338	0.59
48	A	321	309	0.15
49	A	274	264	2.51
50	A	188	181	2.44
51	A	133	128	2.81

Unscaled Zero Point Vibrational Energy (zpe) 38336.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 36964.3 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/6-31+G**

A	B	C
0.10966	0.09981	0.05976

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.802	-1.214	-0.478
C2	-1.707	-0.204	-0.041
C3	-1.063	1.122	0.406
C4	0.198	1.531	-0.377
C5	1.478	0.840	0.129
C6	1.551	-0.676	-0.110
C7	0.328	-1.472	0.353
H8	-2.351	-0.032	-0.909
H9	-2.342	-0.596	0.771
H10	-1.835	1.897	0.312
H11	-0.813	1.080	1.474
H12	0.058	1.333	-1.448
H13	0.334	2.615	-0.276
H14	2.351	1.309	-0.343
H15	1.571	1.041	1.207
H16	1.679	-0.878	-1.181
H17	2.442	-1.078	0.395
H18	0.091	-1.273	1.410
H19	0.530	-2.545	0.260

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4243	2.5107	2.9233	3.1279	2.4423	1.4263	1.9954	2.0765	3.3716	3.0124	2.8575	3.9993	4.0402	3.6819	2.6005	3.3623	2.0899	2.0232
C2	1.4243		1.5397	2.5982	3.3553	3.2928	2.4293	1.0950	1.1026	2.1342	2.1780	2.7305	3.4884	4.3407	3.7218	3.6353	4.2618	2.5459	3.2520
C3	2.5107	1.5397		1.5398	2.5715	3.2148	2.9436	2.1725	2.1718	1.0980	1.0981	2.1770	2.1562	3.5002	2.7550	3.7465	4.1380	2.8420	4.0007
C4	2.9233	2.5982	1.5398		1.5404	2.6033	3.0936	3.0374	3.5058	2.1774	2.1571	1.0981	1.0972	2.1648	2.1533	2.9402	3.5268	3.3273	4.1392
C5	3.1279	3.3553	2.5715	1.5404		1.5364	2.5917	4.0621	4.1303	3.4822	2.6674	2.1784	2.1504	1.0977	1.1002	2.1697	2.1625	2.8333	3.5172
C6	2.4423	3.2928	3.2148	2.6033	1.5364		1.5314	4.0356	3.9922	4.2741	3.3444	2.8385	3.5133	2.1526	2.1636	1.0978	1.0992	2.1904	2.1614
C7	1.4263	2.4293	2.9436	3.0936	2.5917	1.5314		3.2930	2.8404	4.0036	3.0120	3.3441	4.1355	3.5086	2.9308	2.1290	2.1511	1.1012	1.0959
H8	1.9954	1.0950	2.1725	3.0374	4.0621	4.0356	3.2930		1.7720	2.3408	3.0471	2.8213	3.8240	4.9224	4.5845	4.1270	5.0763	3.5897	3.9982
H9	2.0765	1.1026	2.1718	3.5058	4.1303	3.9922	2.8404	1.7720		2.5846	2.3748	3.7949	4.3090	5.1851	4.2638	4.4782	4.8224	2.6052	3.5085
H10	3.3716	2.1342	1.0980	2.1774	3.4822	4.2741	4.0036	2.3408	2.5846		1.7500	2.6459	2.3598	4.2774	3.6247	4.7199	5.2103	3.8687	5.0328
H11	3.0124	2.1780	1.0981	2.1571	2.6674	3.3444	3.0120	3.0471	2.3748	1.7500		3.0599	2.5956	3.6556	2.3998	4.1347	4.0517	2.5220	4.0523
H12	2.8575	2.7305	2.1770	1.0981	2.1784	2.8385	3.3441	2.8213	3.7949	2.6459	3.0599		1.7592	2.5453	3.0698	2.7540	3.8584	3.8679	4.2634
H13	3.9993	3.4884	2.1562	1.0972	2.1504	3.5133	4.1355	3.8240	4.3090	2.3598	2.5956	1.7592		2.4036	2.4918	3.8509	4.3045	4.2454	5.1918
H14	4.0402	4.3407	3.5002	2.1648	1.0977	2.1526	3.5086	4.9224	5.1851	4.2774	3.6556	2.5453	2.4036		1.7551	2.4365	2.4994	3.8529	4.3045
H15	3.6819	3.7218	2.7550	2.1533	1.1002	2.1636	2.9308	4.5845	4.2638	3.6247	2.3998	3.0698	2.4918	1.7551		3.0651	2.4299	2.7543	3.8519
H16	2.6005	3.6353	3.7465	2.9402	2.1697	1.0978	2.1290	4.1270	4.4782	4.7199	4.1347	2.7540	3.8509	2.4365	3.0651		1.7622	3.0645	2.4850
H17	3.3623	4.2618	4.1380	3.5268	2.1625	1.0992	2.1511	5.0763	4.8224	5.2103	4.0517	3.8584	4.3045	2.4994	2.4299	1.7622		2.5680	2.4135
H18	2.0899	2.5459	2.8420	3.3273	2.8333	2.1904	1.1012	3.5897	2.6052	3.8687	2.5220	3.8679	4.2454	3.8529	2.7543	3.0645	2.5680		1.7699
H19	2.0232	3.2520	4.0007	4.1392	3.5172	2.1614	1.0959	3.9982	3.5085	5.0328	4.0523	4.2634	5.1918	4.3045	3.8519	2.4850	2.4135	1.7699

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.732	O1	C2	H8	103.987
O1	C2	H9	109.868	O1	C7	C6	111.275
O1	C7	H18	110.900	O1	C7	H19	105.924
C2	O1	C7	116.899	C2	C3	C4	115.067
C2	C3	H10	106.822	C2	C3	H11	110.185
C3	C2	H8	109.944	C3	C2	H9	109.438
C3	C4	C5	113.198	C3	C4	H12	110.100
C3	C4	H13	108.544	C4	C3	H10	110.144
C4	C3	H11	108.552	C4	C5	C6	115.581
C4	C5	H14	109.133	C4	C5	H15	108.103
C5	C4	H12	110.175	C5	C4	H13	108.052
C5	C6	C7	115.304	C5	C6	H16	109.789
C5	C6	H17	109.139	C6	C5	H14	108.460
C6	C5	H15	109.167	C6	C7	H18	111.577
C6	C7	H19	109.591	C7	C6	H16	106.990
C7	C6	H17	108.601	H8	C2	H9	107.478
H10	C3	H11	105.661	H12	C4	H13	106.515
H14	C5	H15	105.975	H16	C6	H17	106.661
H18	C7	H19	107.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.351
2	C	-0.206
3	C	-0.201
4	C	-0.201
5	C	-0.275
6	C	-0.267
7	C	-0.102
8	H	0.134
9	H	0.122
10	H	0.138
11	H	0.135
12	H	0.145
13	H	0.131
14	H	0.133
15	H	0.133
16	H	0.151
17	H	0.131
18	H	0.118
19	H	0.132

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

	x	y	z	Total
	0.405	0.990	1.051	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.361	-2.398	-0.631
y	-2.398	-46.546	-1.988
z	-0.631	-1.988	-46.027

Traceless
	x	y	z
x	1.925	-2.398	-0.631
y	-2.398	-1.352	-1.988
z	-0.631	-1.988	-0.573

Polar
3z²-r²	-1.146
x²-y²	2.185
xy	-2.398
xz	-0.631
yz	-1.988

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

	x	y	z
x	11.740	-0.363	-0.100
y	-0.363	11.103	-0.152
z	-0.100	-0.152	9.676

<r²> (average value of r²) Å²

<r²>	214.400
(<r²>)^1/2	14.642

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)