CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-310.700059
Energy at 298.15K
HF Energy	-310.383887
Nuclear repulsion energy	334.874293

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2971	72.54
2	A	3119	2960	73.07
3	A	3115	2956	3.74
4	A	3110	2952	61.96
5	A	3101	2944	25.29
6	A	3096	2939	39.28
7	A	3072	2916	16.87
8	A	3067	2911	30.83
9	A	3064	2908	35.95
10	A	3051	2896	20.29
11	A	3041	2887	37.43
12	A	3022	2868	73.10
13	A	1563	1483	4.32
14	A	1552	1473	1.88
15	A	1544	1465	3.07
16	A	1539	1461	4.05
17	A	1534	1457	3.45
18	A	1523	1446	1.99
19	A	1454	1380	6.73
20	A	1436	1363	16.87
21	A	1432	1360	1.12
22	A	1425	1352	2.70
23	A	1418	1346	2.17
24	A	1394	1323	0.02
25	A	1352	1284	2.53
26	A	1341	1273	9.61
27	A	1314	1247	2.53
28	A	1295	1229	19.31
29	A	1268	1204	2.09
30	A	1231	1169	4.22
31	A	1197	1137	79.70
32	A	1158	1099	41.61
33	A	1135	1078	3.94
34	A	1067	1013	2.66
35	A	1052	999	9.18
36	A	1031	979	12.97
37	A	1009	958	10.80
38	A	924	877	0.15
39	A	920	873	3.68
40	A	872	827	2.69
41	A	849	805	3.63
42	A	829	787	5.72
43	A	772	733	1.25
44	A	573	544	6.04
45	A	512	486	2.14
46	A	420	399	1.63
47	A	360	342	0.73
48	A	326	309	0.12
49	A	276	262	2.57
50	A	194	184	2.42
51	A	144	137	2.40

Unscaled Zero Point Vibrational Energy (zpe) 39109.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 37123.0 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 B2PLYP/6-31G*

A	B	C
0.11086	0.10056	0.06054

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.758	-1.212	-0.497
C2	-1.693	-0.248	-0.033
C3	-1.088	1.091	0.411
C4	0.153	1.518	-0.386
C5	1.449	0.872	0.128
C6	1.566	-0.639	-0.099
C7	0.357	-1.454	0.354
H8	-2.357	-0.090	-0.888
H9	-2.301	-0.669	0.783
H10	-1.876	1.849	0.326
H11	-0.825	1.054	1.475
H12	0.014	1.293	-1.449
H13	0.263	2.606	-0.307
H14	2.308	1.362	-0.344
H15	1.532	1.083	1.203
H16	1.703	-0.843	-1.167
H17	2.462	-1.013	0.413
H18	0.105	-1.253	1.405
H19	0.579	-2.522	0.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4200	2.4971	2.8805	3.0988	2.4269	1.4236	1.9914	2.0763	3.3603	3.0046	2.7884	3.9564	4.0061	3.6605	2.5779	3.3526	2.0893	2.0240
C2	1.4200		1.5356	2.5798	3.3396	3.2835	2.4096	1.0934	1.1010	2.1356	2.1743	2.7007	3.4712	4.3243	3.7018	3.6298	4.2489	2.5127	3.2293
C3	2.4971	1.5356		1.5357	2.5619	3.2091	2.9269	2.1663	2.1692	1.0965	1.0965	2.1719	2.1533	3.4896	2.7371	3.7448	4.1270	2.8116	3.9820
C4	2.8805	2.5798	1.5357		1.5365	2.5951	3.0697	3.0231	3.4887	2.1751	2.1527	1.0962	1.0958	2.1610	2.1484	2.9310	3.5185	3.3001	4.1159
C5	3.0988	3.3396	2.5619	1.5365		1.5324	2.5789	4.0545	4.1061	3.4707	2.6487	2.1736	2.1456	1.0963	1.0985	2.1640	2.1591	2.8196	3.5065
C6	2.4269	3.2835	3.2091	2.5951	1.5324		1.5268	4.0390	3.9663	4.2682	3.3259	2.8222	3.5033	2.1481	2.1589	1.0959	1.0977	2.1850	2.1579
C7	1.4236	2.4096	2.9269	3.0697	2.5789	1.5268		3.2813	2.8041	3.9866	2.9905	3.3035	4.1143	3.4960	2.9214	2.1213	2.1517	1.0994	1.0947
H8	1.9914	1.0934	2.1663	3.0231	4.0545	4.0390	3.2813		1.7693	2.3374	3.0400	2.8012	3.8036	4.9156	4.5684	4.1388	5.0762	3.5599	3.9849
H9	2.0763	1.1010	2.1692	3.4887	4.1061	3.9663	2.8041	1.7693		2.5940	2.3721	3.7667	4.2994	5.1608	4.2348	4.4570	4.7897	2.5528	3.4632
H10	3.3603	2.1356	1.0965	2.1751	3.4707	4.2682	3.9866	2.3374	2.5940		1.7488	2.6514	2.3552	4.2649	3.6015	4.7206	5.1979	3.8355	5.0139
H11	3.0046	2.1743	1.0965	2.1527	2.6487	3.3259	2.9905	3.0400	2.3721	1.7488		3.0517	2.6015	3.6357	2.3725	4.1197	4.0258	2.4885	4.0269
H12	2.7884	2.7007	2.1719	1.0962	2.1736	2.8222	3.3035	2.8012	3.7667	2.6514	3.0517		1.7581	2.5474	3.0634	2.7378	3.8445	3.8259	4.2228
H13	3.9564	3.4712	2.1533	1.0958	2.1456	3.5033	4.1143	3.8036	4.2994	2.3552	2.6015	1.7581		2.3942	2.4927	3.8353	4.2960	4.2248	5.1705
H14	4.0061	4.3243	3.4896	2.1610	1.0963	2.1481	3.4960	4.9156	5.1608	4.2649	3.6357	2.5474	2.3942		1.7534	2.4297	2.4977	3.8406	4.2956
H15	3.6605	3.7018	2.7371	2.1484	1.0985	2.1589	2.9214	4.5684	4.2348	3.6015	2.3725	3.0634	2.4927	1.7534		3.0585	2.4254	2.7443	3.8435
H16	2.5779	3.6298	3.7448	2.9310	2.1640	1.0959	2.1213	4.1388	4.4570	4.7206	4.1197	2.7378	3.8353	2.4297	3.0585		1.7610	3.0560	2.4798
H17	3.3526	4.2489	4.1270	3.5185	2.1591	1.0977	2.1517	5.0762	4.7897	5.1979	4.0258	3.8445	4.2960	2.4977	2.4254	1.7610		2.5687	2.4171
H18	2.0893	2.5127	2.8116	3.3001	2.8196	2.1850	1.0994	3.5599	2.5528	3.8355	2.4885	3.8259	4.2248	3.8406	2.7443	3.0560	2.5687		1.7676
H19	2.0240	3.2293	3.9820	4.1159	3.5065	2.1579	1.0947	3.9849	3.4632	5.0139	4.0269	4.2228	5.1705	4.2956	3.8435	2.4798	2.4171	1.7676

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.256	O1	C2	H8	104.049
O1	C2	H9	110.251	O1	C7	C6	110.635
O1	C7	H18	111.162	O1	C7	H19	106.235
C2	O1	C7	115.857	C2	C3	C4	114.269
C2	C3	H10	107.279	C2	C3	H11	110.277
C3	C2	H8	109.828	C3	C2	H9	109.612
C3	C4	C5	112.995	C3	C4	H12	110.093
C3	C4	H13	108.669	C4	C3	H10	110.332
C4	C3	H11	108.584	C4	C5	C6	115.473
C4	C5	H14	109.183	C4	C5	H15	108.086
C5	C4	H12	110.176	C5	C4	H13	108.026
C5	C6	C7	114.917	C5	C6	H16	109.727
C5	C6	H17	109.239	C6	C5	H14	108.466
C6	C5	H15	109.179	C6	C7	H18	111.571
C6	C7	H19	109.698	C7	C6	H16	106.804
C7	C6	H17	109.043	H8	C2	H9	107.465
H10	C3	H11	105.764	H12	C4	H13	106.647
H14	C5	H15	106.048	H16	C6	H17	106.790
H18	C7	H19	107.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.496
2	C	-0.019
3	C	-0.322
4	C	-0.270
5	C	-0.281
6	C	-0.277
7	C	-0.039
8	H	0.150
9	H	0.128
10	H	0.148
11	H	0.143
12	H	0.152
13	H	0.141
14	H	0.142
15	H	0.134
16	H	0.153
17	H	0.135
18	H	0.127
19	H	0.150

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

	x	y	z	Total
	0.287	0.846	0.997	1.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.484	-2.107	-0.522
y	-2.107	-45.690	-1.796
z	-0.522	-1.796	-45.142

Traceless
	x	y	z
x	1.932	-2.107	-0.522
y	-2.107	-1.378	-1.796
z	-0.522	-1.796	-0.555

Polar
3z²-r²	-1.109
x²-y²	2.207
xy	-2.107
xz	-0.522
yz	-1.796

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

	x	y	z
x	10.266	-0.387	-0.027
y	-0.387	9.635	-0.172
z	-0.027	-0.172	8.440

<r²> (average value of r²) Å²

<r²>	211.936
(<r²>)^1/2	14.558

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)