CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-311.195838
Energy at 298.15K
HF Energy	-311.195838
Nuclear repulsion energy	334.607911

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	2967	67.36
2	A	3055	2956	81.26
3	A	3053	2954	19.48
4	A	3048	2949	69.66
5	A	3041	2942	14.05
6	A	3037	2938	42.58
7	A	3016	2918	27.68
8	A	3015	2917	20.92
9	A	3009	2911	22.24
10	A	2996	2898	19.25
11	A	2984	2887	38.20
12	A	2964	2868	77.94
13	A	1513	1464	4.89
14	A	1505	1456	3.91
15	A	1495	1446	6.00
16	A	1492	1443	5.42
17	A	1487	1439	3.67
18	A	1474	1426	3.07
19	A	1417	1371	4.18
20	A	1402	1356	6.66
21	A	1393	1347	2.56
22	A	1390	1344	0.59
23	A	1382	1337	0.65
24	A	1370	1326	0.07
25	A	1327	1284	3.65
26	A	1314	1271	7.41
27	A	1287	1245	4.49
28	A	1269	1227	14.25
29	A	1241	1201	1.56
30	A	1204	1164	3.98
31	A	1161	1124	63.69
32	A	1126	1090	62.57
33	A	1106	1070	4.40
34	A	1044	1010	1.60
35	A	1030	997	9.94
36	A	1003	970	16.78
37	A	986	954	14.69
38	A	908	879	0.16
39	A	898	868	2.97
40	A	848	820	3.03
41	A	828	801	3.49
42	A	810	784	7.37
43	A	751	727	1.45
44	A	567	548	5.99
45	A	502	486	2.04
46	A	410	396	1.42
47	A	350	339	0.57
48	A	320	310	0.17
49	A	275	266	2.23
50	A	187	181	2.20
51	A	131	127	2.32

Unscaled Zero Point Vibrational Energy (zpe) 38242.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 36999.1 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.11040	0.10042	0.06013

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.797	-1.213	-0.477
C2	-1.701	-0.208	-0.041
C3	-1.063	1.115	0.405
C4	0.192	1.526	-0.377
C5	1.470	0.842	0.129
C6	1.550	-0.669	-0.109
C7	0.332	-1.466	0.351
H8	-2.347	-0.037	-0.903
H9	-2.332	-0.599	0.769
H10	-1.834	1.885	0.311
H11	-0.814	1.073	1.468
H12	0.053	1.325	-1.443
H13	0.324	2.606	-0.279
H14	2.337	1.313	-0.340
H15	1.562	1.042	1.202
H16	1.681	-0.869	-1.175
H17	2.436	-1.065	0.395
H18	0.097	-1.271	1.404
H19	0.540	-2.534	0.259

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4207	2.5033	2.9136	3.1188	2.4368	1.4226	1.9919	2.0700	3.3604	3.0015	2.8459	3.9849	4.0276	3.6696	2.5969	3.3522	2.0833	2.0183
C2	1.4207		1.5346	2.5892	3.3448	3.2842	2.4232	1.0907	1.0981	2.1263	2.1689	2.7197	3.4753	4.3260	3.7086	3.6281	4.2482	2.5396	3.2439
C3	2.5033	1.5346		1.5345	2.5628	3.2051	2.9348	2.1638	2.1632	1.0931	1.0933	2.1688	2.1485	3.4871	2.7443	3.7366	4.1234	2.8346	3.9883
C4	2.9136	2.5892	1.5345		1.5352	2.5947	3.0827	3.0270	3.4925	2.1689	2.1495	1.0935	1.0923	2.1565	2.1451	2.9311	3.5142	3.3165	4.1243
C5	3.1188	3.3448	2.5628	1.5352		1.5312	2.5829	4.0500	4.1156	3.4690	2.6578	2.1702	2.1427	1.0929	1.0954	2.1617	2.1547	2.8234	3.5042
C6	2.4368	3.2842	3.2051	2.5947	1.5312		1.5263	4.0266	3.9800	4.2595	3.3328	2.8276	3.5007	2.1449	2.1552	1.0933	1.0944	2.1816	2.1529
C7	1.4226	2.4232	2.9348	3.0827	2.5829	1.5263		3.2852	2.8325	3.9904	3.0018	3.3299	4.1208	3.4960	2.9205	2.1222	2.1427	1.0967	1.0916
H8	1.9919	1.0907	2.1638	3.0270	4.0500	4.0266	3.2852		1.7642	2.3299	3.0334	2.8120	3.8085	4.9070	4.5682	4.1216	5.0620	3.5800	3.9900
H9	2.0700	1.0981	2.1632	3.4925	4.1156	3.9800	2.8325	1.7642		2.5746	2.3638	3.7795	4.2925	5.1660	4.2473	4.4668	4.8054	2.5986	3.4998
H10	3.3604	2.1263	1.0931	2.1689	3.4690	4.2595	3.9904	2.3299	2.5746		1.7429	2.6361	2.3504	4.2602	3.6098	4.7058	5.1908	3.8572	5.0163
H11	3.0015	2.1689	1.0933	2.1495	2.6578	3.3328	3.0018	3.0334	2.3638	1.7429		3.0478	2.5883	3.6415	2.3908	4.1212	4.0360	2.5152	4.0381
H12	2.8459	2.7197	2.1688	1.0935	2.1702	2.8276	3.3299	2.8120	3.7795	2.6361	3.0478		1.7511	2.5362	3.0574	2.7452	3.8436	3.8527	4.2460
H13	3.9849	3.4753	2.1485	1.0923	2.1427	3.5007	4.1208	3.8085	4.2925	2.3504	2.5883	1.7511		2.3937	2.4839	3.8366	4.2890	4.2321	5.1727
H14	4.0276	4.3260	3.4871	2.1565	1.0929	2.1449	3.4960	4.9070	5.1660	4.2602	3.6415	2.5362	2.3937		1.7473	2.4269	2.4912	3.8384	4.2883
H15	3.6696	3.7086	2.7443	2.1451	1.0954	2.1552	2.9205	4.5682	4.2473	3.6098	2.3908	3.0574	2.4839	1.7473		3.0527	2.4203	2.7448	3.8372
H16	2.5969	3.6281	3.7366	2.9311	2.1617	1.0933	2.1222	4.1216	4.4668	4.7058	4.1212	2.7452	3.8366	2.4269	3.0527		1.7542	3.0530	2.4761
H17	3.3522	4.2482	4.1234	3.5142	2.1547	1.0944	2.1427	5.0620	4.8054	5.1908	4.0360	3.8436	4.2890	2.4912	2.4203	1.7542		2.5556	2.4029
H18	2.0833	2.5396	2.8346	3.3165	2.8234	2.1816	1.0967	3.5800	2.5986	3.8572	2.5152	3.8527	4.2321	3.8384	2.7448	3.0530	2.5556		1.7617
H19	2.0183	3.2439	3.9883	4.1243	3.5042	2.1529	1.0916	3.9900	3.4998	5.0163	4.0381	4.2460	5.1727	4.2883	3.8372	2.4761	2.4029	1.7617

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.730	O1	C2	H8	104.191
O1	C2	H9	109.872	O1	C7	C6	111.399
O1	C7	H18	110.906	O1	C7	H19	106.035
C2	O1	C7	116.907	C2	C3	C4	115.048
C2	C3	H10	106.826	C2	C3	H11	110.114
C3	C2	H8	109.860	C3	C2	H9	109.383
C3	C4	C5	113.203	C3	C4	H12	110.094
C3	C4	H13	108.578	C4	C3	H10	110.126
C4	C3	H11	108.604	C4	C5	C6	115.595
C4	C5	H14	109.122	C4	C5	H15	108.097
C5	C4	H12	110.156	C5	C4	H13	108.085
C5	C6	C7	115.298	C5	C6	H16	109.781
C5	C6	H17	109.170	C6	C5	H14	108.489
C6	C5	H15	109.147	C6	C7	H18	111.501
C6	C7	H19	109.526	C7	C6	H16	107.057
C7	C6	H17	108.565	H8	C2	H9	107.416
H10	C3	H11	105.718	H12	C4	H13	106.467
H14	C5	H15	105.967	H16	C6	H17	106.610
H18	C7	H19	107.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.655
2	C	-0.202
3	C	-0.180
4	C	-0.287
5	C	-0.165
6	C	-0.283
7	C	-0.117
8	H	0.231
9	H	0.207
10	H	0.190
11	H	0.105
12	H	0.158
13	H	0.074
14	H	0.175
15	H	0.129
16	H	0.111
17	H	0.129
18	H	0.211
19	H	0.170

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

	x	y	z	Total
	0.393	0.916	0.965	1.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.389	-2.187	-0.564
y	-2.187	-46.359	-1.808
z	-0.564	-1.808	-45.812

Traceless
	x	y	z
x	1.696	-2.187	-0.564
y	-2.187	-1.258	-1.808
z	-0.564	-1.808	-0.437

Polar
3z²-r²	-0.875
x²-y²	1.969
xy	-2.187
xz	-0.564
yz	-1.808

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

	x	y	z
x	12.349	-0.331	-0.096
y	-0.331	11.710	-0.152
z	-0.096	-0.152	10.114

<r²> (average value of r²) Å²

<r²>	213.128
(<r²>)^1/2	14.599

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)