CCCBDB calculation results Page

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

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-311.037165
Energy at 298.15K
HF Energy	-311.037165
Nuclear repulsion energy	331.675475

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 BLYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2993	2993	74.42
2	A	2982	2982	87.92
3	A	2979	2979	9.84
4	A	2973	2973	78.25
5	A	2967	2967	18.47
6	A	2962	2962	39.81
7	A	2944	2944	18.44
8	A	2943	2943	28.49
9	A	2936	2936	27.84
10	A	2925	2925	18.48
11	A	2910	2910	41.59
12	A	2884	2884	84.99
13	A	1473	1473	5.08
14	A	1465	1465	2.95
15	A	1458	1458	4.30
16	A	1455	1455	4.26
17	A	1451	1451	2.89
18	A	1439	1439	2.76
19	A	1375	1375	4.45
20	A	1361	1361	7.66
21	A	1350	1350	2.20
22	A	1347	1347	0.12
23	A	1340	1340	0.99
24	A	1332	1332	0.01
25	A	1288	1288	2.19
26	A	1275	1275	4.33
27	A	1246	1246	2.11
28	A	1230	1230	10.97
29	A	1204	1204	1.23
30	A	1168	1168	2.73
31	A	1116	1116	17.32
32	A	1069	1069	51.95
33	A	1064	1064	46.89
34	A	1013	1013	0.38
35	A	996	996	12.15
36	A	960	960	20.79
37	A	948	948	20.74
38	A	882	882	0.33
39	A	867	867	2.49
40	A	815	815	2.46
41	A	801	801	2.18
42	A	781	781	9.09
43	A	723	723	1.87
44	A	551	551	5.77
45	A	489	489	1.92
46	A	397	397	1.30
47	A	341	341	0.50
48	A	313	313	0.15
49	A	268	268	2.09
50	A	182	182	2.20
51	A	123	123	2.02

Unscaled Zero Point Vibrational Energy (zpe) 37175.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37175.5 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 BLYP/Def2TZVPP

A	B	C
0.10824	0.09880	0.05902

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.795	-1.235	-0.483
C2	-1.714	-0.224	-0.034
C3	-1.084	1.121	0.401
C4	0.182	1.542	-0.380
C5	1.473	0.861	0.133
C6	1.568	-0.660	-0.110
C7	0.352	-1.479	0.353
H8	-2.372	-0.067	-0.898
H9	-2.336	-0.620	0.789
H10	-1.865	1.888	0.294
H11	-0.840	1.093	1.474
H12	0.048	1.342	-1.454
H13	0.307	2.629	-0.280
H14	2.343	1.343	-0.335
H15	1.560	1.061	1.213
H16	1.702	-0.858	-1.183
H17	2.466	-1.050	0.395
H18	0.115	-1.291	1.414
H19	0.571	-2.551	0.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4381	2.5324	2.9451	3.1483	2.4607	1.4405	2.0057	2.0906	3.3910	3.0408	2.8797	4.0231	4.0640	3.6999	2.6204	3.3824	2.1047	2.0342
C2	1.4381		1.5471	2.6134	3.3702	3.3120	2.4488	1.0975	1.1054	2.1420	2.1840	2.7516	3.5048	4.3596	3.7311	3.6593	4.2827	2.5657	3.2740
C3	2.5324	1.5471		1.5460	2.5838	3.2351	2.9707	2.1813	2.1788	1.1002	1.0999	2.1846	2.1622	3.5126	2.7659	3.7666	4.1612	2.8774	4.0302
C4	2.9451	2.6134	1.5460		1.5471	2.6159	3.1135	3.0620	3.5184	2.1829	2.1637	1.1001	1.0992	2.1712	2.1605	2.9522	3.5409	3.3539	4.1597
C5	3.1483	3.3702	2.5838	1.5471		1.5427	2.6037	4.0869	4.1388	3.4962	2.6832	2.1856	2.1576	1.0997	1.1021	2.1768	2.1696	2.8487	3.5311
C6	2.4607	3.3120	3.2351	2.6159	1.5427		1.5376	4.0618	4.0067	4.2945	3.3730	2.8503	3.5265	2.1594	2.1703	1.1000	1.1016	2.1982	2.1686
C7	1.4405	2.4488	2.9707	3.1135	2.6037	1.5376		3.3140	2.8560	4.0322	3.0483	3.3640	4.1571	3.5218	2.9410	2.1371	2.1574	1.1034	1.0986
H8	2.0057	1.0975	2.1813	3.0620	4.0869	4.0618	3.3140		1.7764	2.3450	3.0525	2.8546	3.8507	4.9534	4.6027	4.1594	5.1036	3.6100	4.0192
H9	2.0906	1.1054	2.1788	3.5184	4.1388	4.0067	2.8560	1.7764		2.5988	2.3749	3.8163	4.3227	5.1975	4.2639	4.5002	4.8376	2.6172	3.5311
H10	3.3910	2.1420	1.1002	2.1829	3.4962	4.2945	4.0322	2.3450	2.5988		1.7534	2.6486	2.3664	4.2902	3.6411	4.7379	5.2348	3.9090	5.0636
H11	3.0408	2.1840	1.0999	2.1637	2.6832	3.3730	3.0483	3.0525	2.3749	1.7534		3.0692	2.5981	3.6697	2.4138	4.1623	4.0847	2.5686	4.0940
H12	2.8797	2.7516	2.1846	1.1001	2.1856	2.8503	3.3640	2.8546	3.8163	2.6486	3.0692		1.7614	2.5532	3.0780	2.7654	3.8713	3.8938	4.2823
H13	4.0231	3.5048	2.1622	1.0992	2.1576	3.5265	4.1571	3.8507	4.3227	2.3664	2.5981	1.7614		2.4088	2.5010	3.8629	4.3189	4.2747	5.2141
H14	4.0640	4.3596	3.5126	2.1712	1.0997	2.1594	3.5218	4.9534	5.1975	4.2902	3.6697	2.5532	2.4088		1.7578	2.4447	2.5051	3.8682	4.3188
H15	3.6999	3.7311	2.7659	2.1605	1.1021	2.1703	2.9410	4.6027	4.2639	3.6411	2.4138	3.0780	2.5010	1.7578		3.0732	2.4386	2.7674	3.8664
H16	2.6204	3.6593	3.7666	2.9522	2.1768	1.1000	2.1371	4.1594	4.5002	4.7379	4.1623	2.7654	3.8629	2.4447	3.0732		1.7644	3.0743	2.4910
H17	3.3824	4.2827	4.1612	3.5409	2.1696	1.1016	2.1574	5.1036	4.8376	5.2348	4.0847	3.8713	4.3189	2.5051	2.4386	1.7644		2.5736	2.4221
H18	2.1047	2.5657	2.8774	3.3539	2.8487	2.1982	1.1034	3.6100	2.6172	3.9090	2.5686	3.8938	4.2747	3.8682	2.7674	3.0743	2.5736		1.7740
H19	2.0342	3.2740	4.0302	4.1597	3.5311	2.1686	1.0986	4.0192	3.5311	5.0636	4.0940	4.2823	5.2141	4.3188	3.8664	2.4910	2.4221	1.7740

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.011	O1	C2	H8	103.754
O1	C2	H9	109.874	O1	C7	C6	111.394
O1	C7	H18	110.963	O1	C7	H19	105.691
C2	O1	C7	116.574	C2	C3	C4	115.321
C2	C3	H10	106.805	C2	C3	H11	110.046
C3	C2	H8	109.976	C3	C2	H9	109.326
C3	C4	C5	113.306	C3	C4	H12	110.155
C3	C4	H13	108.466	C4	C3	H10	110.017
C4	C3	H11	108.542	C4	C5	C6	115.696
C4	C5	H14	109.063	C4	C5	H15	108.104
C5	C4	H12	110.166	C5	C4	H13	108.047
C5	C6	C7	115.406	C5	C6	H16	109.785
C5	C6	H17	109.132	C6	C5	H14	108.450
C6	C5	H15	109.152	C6	C7	H18	111.618
C6	C7	H19	109.574	C7	C6	H16	107.075
C7	C6	H17	108.533	H8	C2	H9	107.490
H10	C3	H11	105.678	H12	C4	H13	106.430
H14	C5	H15	105.944	H16	C6	H17	106.537
H18	C7	H19	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.326
2	C	0.006
3	C	-0.112
4	C	-0.080
5	C	-0.107
6	C	-0.072
7	C	0.009
8	H	0.079
9	H	0.058
10	H	0.058
11	H	0.054
12	H	0.048
13	H	0.060
14	H	0.056
15	H	0.042
16	H	0.049
17	H	0.042
18	H	0.050
19	H	0.086

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

	x	y	z	Total
	0.375	0.885	0.911	1.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.808	-2.137	-0.505
y	-2.137	-46.768	-1.728
z	-0.505	-1.728	-46.197

Traceless
	x	y	z
x	1.674	-2.137	-0.505
y	-2.137	-1.265	-1.728
z	-0.505	-1.728	-0.409

Polar
3z²-r²	-0.818
x²-y²	1.959
xy	-2.137
xz	-0.505
yz	-1.728

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

	x	y	z
x	12.656	-0.392	-0.103
y	-0.392	11.880	-0.185
z	-0.103	-0.185	10.183

<r²> (average value of r²) Å²

<r²>	216.731
(<r²>)^1/2	14.722

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: BLYP/Def2TZVPP

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: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)