CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-310.769865
Energy at 298.15K
HF Energy	-310.769865
Nuclear repulsion energy	333.797434

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3002	2981	85.11
2	A	2998	2977	46.71
3	A	2993	2973	19.97
4	A	2983	2962	30.28
5	A	2981	2961	70.48
6	A	2978	2958	17.31
7	A	2955	2935	20.61
8	A	2953	2932	22.15
9	A	2948	2928	21.35
10	A	2935	2915	20.71
11	A	2912	2892	43.95
12	A	2886	2866	85.39
13	A	1454	1444	5.89
14	A	1446	1436	4.66
15	A	1437	1427	6.01
16	A	1433	1423	6.10
17	A	1428	1418	4.00
18	A	1416	1406	3.45
19	A	1362	1353	2.85
20	A	1347	1338	5.16
21	A	1340	1330	2.90
22	A	1335	1325	1.49
23	A	1329	1319	0.32
24	A	1314	1305	0.08
25	A	1281	1272	2.64
26	A	1268	1260	6.47
27	A	1241	1233	3.04
28	A	1222	1214	13.78
29	A	1197	1189	1.65
30	A	1159	1151	4.41
31	A	1120	1112	69.85
32	A	1091	1084	30.37
33	A	1085	1077	20.51
34	A	1019	1012	6.17
35	A	998	991	6.62
36	A	980	973	14.37
37	A	954	947	12.90
38	A	878	872	0.81
39	A	875	869	2.49
40	A	832	826	1.73
41	A	802	797	4.58
42	A	789	784	6.55
43	A	736	731	1.18
44	A	549	545	5.06
45	A	483	479	2.01
46	A	398	396	1.31
47	A	341	338	0.50
48	A	310	308	0.14
49	A	265	263	1.78
50	A	182	180	1.90
51	A	129	128	1.98

Unscaled Zero Point Vibrational Energy (zpe) 37173.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 36916.6 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.11012	0.09998	0.06009

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.813	-1.203	-0.490
C2	-1.704	-0.189	-0.035
C3	-1.047	1.129	0.408
C4	0.211	1.521	-0.383
C5	1.482	0.825	0.128
C6	1.543	-0.689	-0.104
C7	0.309	-1.468	0.354
H8	-2.364	-0.006	-0.896
H9	-2.337	-0.577	0.789
H10	-1.813	1.915	0.323
H11	-0.786	1.082	1.478
H12	0.066	1.308	-1.455
H13	0.356	2.609	-0.298
H14	2.364	1.289	-0.342
H15	1.572	1.030	1.209
H16	1.673	-0.897	-1.178
H17	2.431	-1.100	0.406
H18	0.068	-1.259	1.413
H19	0.505	-2.548	0.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4254	2.5097	2.9122	3.1246	2.4422	1.4285	2.0006	2.0861	3.3746	3.0162	2.8302	3.9922	4.0403	3.6830	2.5969	3.3667	2.0982	2.0309
C2	1.4254		1.5374	2.5906	3.3477	3.2863	2.4166	1.1002	1.1085	2.1369	2.1786	2.7186	3.4846	4.3392	3.7104	3.6350	4.2573	2.5266	3.2467
C3	2.5097	1.5374		1.5362	2.5622	3.2047	2.9293	2.1733	2.1722	1.1019	1.1023	2.1770	2.1582	3.4959	2.7403	3.7435	4.1306	2.8207	3.9931
C4	2.9122	2.5906	1.5362		1.5371	2.5957	3.0798	3.0368	3.5020	2.1795	2.1560	1.1023	1.1010	2.1666	2.1519	2.9358	3.5250	3.3135	4.1321
C5	3.1246	3.3477	2.5622	1.5371		1.5327	2.5853	4.0657	4.1217	3.4767	2.6518	2.1784	2.1520	1.1016	1.1043	2.1699	2.1647	2.8281	3.5151
C6	2.4422	3.2863	3.2047	2.5957	1.5327		1.5291	4.0443	3.9830	4.2695	3.3257	2.8279	3.5102	2.1542	2.1631	1.1021	1.1032	2.1914	2.1624
C7	1.4285	2.4166	2.9293	3.0798	2.5853	1.5291		3.2925	2.8258	3.9937	2.9940	3.3220	4.1286	3.5076	2.9269	2.1285	2.1539	1.1064	1.1014
H8	2.0006	1.1002	2.1733	3.0368	4.0657	4.0443	3.2925		1.7790	2.3412	3.0514	2.8180	3.8205	4.9331	4.5823	4.1431	5.0872	3.5801	4.0064
H9	2.0861	1.1085	2.1722	3.5020	4.1217	3.9830	2.8258	1.7790		2.5886	2.3736	3.7895	4.3109	5.1826	4.2475	4.4776	4.8119	2.5770	3.4973
H10	3.3746	2.1369	1.1019	2.1795	3.4767	4.2695	3.9937	2.3412	2.5886		1.7562	2.6571	2.3611	4.2765	3.6098	4.7241	5.2074	3.8481	5.0299
H11	3.0162	2.1786	1.1023	2.1560	2.6518	3.3257	2.9940	3.0514	2.3736	1.7562		3.0622	2.6055	3.6437	2.3736	4.1250	4.0325	2.4934	4.0376
H12	2.8302	2.7186	2.1770	1.1023	2.1784	2.8279	3.3220	2.8180	3.7895	2.6571	3.0622		1.7651	2.5539	3.0732	2.7430	3.8547	3.8497	4.2478
H13	3.9922	3.4846	2.1582	1.1010	2.1520	3.5102	4.1286	3.8205	4.3109	2.3611	2.6055	1.7651		2.4036	2.4984	3.8474	4.3081	4.2399	5.1907
H14	4.0403	4.3392	3.4959	2.1666	1.1016	2.1542	3.5076	4.9331	5.1826	4.2765	3.6437	2.5539	2.4036		1.7609	2.4402	2.5042	3.8530	4.3074
H15	3.6830	3.7104	2.7403	2.1519	1.1043	2.1631	2.9269	4.5823	4.2475	3.6098	2.3736	3.0732	2.4984	1.7609		3.0699	2.4340	2.7472	3.8504
H16	2.5969	3.6350	3.7435	2.9358	2.1699	1.1021	2.1285	4.1431	4.4776	4.7241	4.1250	2.7430	3.8474	2.4402	3.0699		1.7673	3.0693	2.4877
H17	3.3667	4.2573	4.1306	3.5250	2.1647	1.1032	2.1539	5.0872	4.8119	5.2074	4.0325	3.8547	4.3081	2.5042	2.4340	1.7673		2.5737	2.4132
H18	2.0982	2.5266	2.8207	3.3135	2.8281	2.1914	1.1064	3.5801	2.5770	3.8481	2.4934	3.8497	4.2399	3.8530	2.7472	3.0693	2.5737		1.7766
H19	2.0309	3.2467	3.9931	4.1321	3.5151	2.1624	1.1014	4.0064	3.4973	5.0299	4.0376	4.2478	5.1907	4.3074	3.8504	2.4877	2.4132	1.7766

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.743	O1	C2	H8	104.030
O1	C2	H9	110.200	O1	C7	C6	111.276
O1	C7	H18	111.093	O1	C7	H19	106.065
C2	O1	C7	115.722	C2	C3	C4	114.887
C2	C3	H10	106.963	C2	C3	H11	110.152
C3	C2	H8	109.860	C3	C2	H9	109.296
C3	C4	C5	112.961	C3	C4	H12	110.106
C3	C4	H13	108.724	C4	C3	H10	110.330
C4	C3	H11	108.477	C4	C5	C6	115.463
C4	C5	H14	109.280	C4	C5	H15	107.987
C5	C4	H12	110.153	C5	C4	H13	108.185
C5	C6	C7	115.207	C5	C6	H16	109.804
C5	C6	H17	109.334	C6	C5	H14	108.614
C6	C5	H15	109.151	C6	C7	H18	111.492
C6	C7	H19	109.506	C7	C6	H16	106.857
C7	C6	H17	108.742	H8	C2	H9	107.309
H10	C3	H11	105.638	H12	C4	H13	106.474
H14	C5	H15	105.928	H16	C6	H17	106.529
H18	C7	H19	107.167

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.265
2	C	0.005
3	C	-0.187
4	C	-0.132
5	C	-0.156
6	C	-0.144
7	C	0.012
8	H	0.076
9	H	0.054
10	H	0.081
11	H	0.079
12	H	0.072
13	H	0.080
14	H	0.080
15	H	0.072
16	H	0.077
17	H	0.071
18	H	0.043
19	H	0.080

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

	x	y	z	Total
	0.357	0.812	0.852	1.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.356	-2.064	-0.468
y	-2.064	-45.998	-1.603
z	-0.468	-1.603	-45.664

Traceless
	x	y	z
x	1.475	-2.064	-0.468
y	-2.064	-0.988	-1.603
z	-0.468	-1.603	-0.487

Polar
3z²-r²	-0.975
x²-y²	1.642
xy	-2.064
xz	-0.468
yz	-1.603

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

	x	y	z
x	12.402	-0.400	-0.121
y	-0.400	11.645	-0.202
z	-0.121	-0.202	9.998

<r²> (average value of r²) Å²

<r²>	213.549
(<r²>)^1/2	14.613

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)