CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.955254
Energy at 298.15K
HF Energy	-310.496565
Nuclear repulsion energy	335.889261

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=FULLultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.11167	0.10098	0.06085

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.198	-0.489
C2	-1.698	-0.203	-0.039
C3	-1.053	1.108	0.413
C4	0.191	1.512	-0.383
C5	1.468	0.836	0.125
C6	1.544	-0.672	-0.103
C7	0.322	-1.455	0.354
H8	-2.345	-0.021	-0.895
H9	-2.319	-0.604	0.770
H10	-1.818	1.882	0.336
H11	-0.788	1.053	1.470
H12	0.045	1.291	-1.442
H13	0.323	2.591	-0.302
H14	2.333	1.303	-0.347
H15	1.557	1.042	1.196
H16	1.675	-0.878	-1.166
H17	2.425	-1.069	0.408
H18	0.076	-1.241	1.399
H19	0.522	-2.524	0.277

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4188	2.4902	2.8847	3.1020	2.4263	1.4212	1.9902	2.0668	3.3501	2.9844	2.7935	3.9546	4.0056	3.6576	2.5789	3.3428	2.0791	2.0180
C2	1.4188		1.5295	2.5741	3.3355	3.2763	2.4088	1.0886	1.0959	2.1222	2.1637	2.6904	3.4584	4.3142	3.6970	3.6202	4.2364	2.5084	3.2268
C3	2.4902	1.5295		1.5306	2.5512	3.1903	2.9094	2.1579	2.1593	1.0914	1.0915	2.1632	2.1455	3.4758	2.7254	3.7259	4.1030	2.7871	3.9608
C4	2.8847	2.5741	1.5306		1.5309	2.5839	3.0596	3.0075	3.4793	2.1660	2.1454	1.0919	1.0907	2.1527	2.1395	2.9203	3.5035	3.2814	4.1022
C5	3.1020	3.3355	2.5512	1.5309		1.5268	2.5715	4.0389	4.1023	3.4548	2.6350	2.1648	2.1387	1.0912	1.0937	2.1562	2.1506	2.8062	3.4934
C6	2.4263	3.2763	3.1903	2.5839	1.5268		1.5215	4.0224	3.9615	4.2452	3.2994	2.8095	3.4898	2.1404	2.1500	1.0915	1.0928	2.1759	2.1491
C7	1.4212	2.4088	2.9094	3.0596	2.5715	1.5215		3.2759	2.8066	3.9649	2.9609	3.2927	4.0992	3.4845	2.9101	2.1154	2.1386	1.0947	1.0897
H8	1.9902	1.0886	2.1579	3.0075	4.0389	4.0224	3.2759		1.7639	2.3273	3.0286	2.7812	3.7809	4.8931	4.5528	4.1200	5.0548	3.5516	3.9821
H9	2.0668	1.0959	2.1593	3.4793	4.1023	3.9615	2.8066	1.7639		2.5729	2.3620	3.7514	4.2824	5.1508	4.2328	4.4479	4.7810	2.5576	3.4644
H10	3.3501	2.1222	1.0914	2.1660	3.4548	4.2452	3.9649	2.3273	2.5729		1.7426	2.6427	2.3440	4.2472	3.5829	4.6993	5.1692	3.8048	4.9892
H11	2.9844	2.1637	1.0915	2.1454	2.6350	3.2994	2.9609	3.0286	2.3620	1.7426		3.0385	2.5968	3.6206	2.3609	4.0923	3.9940	2.4524	3.9909
H12	2.7935	2.6904	2.1632	1.0919	2.1648	2.8095	3.2927	2.7812	3.7514	2.6427	3.0385		1.7515	2.5366	3.0504	2.7273	3.8281	3.8059	4.2111
H13	3.9546	3.4584	2.1455	1.0907	2.1387	3.4898	4.0992	3.7809	4.2824	2.3440	2.5968	1.7515		2.3883	2.4832	3.8226	4.2802	4.2006	5.1514
H14	4.0056	4.3142	3.4758	2.1527	1.0912	2.1404	3.4845	4.8931	5.1508	4.2472	3.6206	2.5366	2.3883		1.7468	2.4206	2.4907	3.8233	4.2793
H15	3.6576	3.6970	2.7254	2.1395	1.0937	2.1500	2.9101	4.5528	4.2328	3.5829	2.3609	3.0504	2.4832	1.7468		3.0462	2.4145	2.7293	3.8247
H16	2.5789	3.6202	3.7259	2.9203	2.1562	1.0915	2.1154	4.1200	4.4479	4.6993	4.0923	2.7273	3.8226	2.4206	3.0462		1.7540	3.0448	2.4744
H17	3.3428	4.2364	4.1030	3.5035	2.1506	1.0928	2.1386	5.0548	4.7810	5.1692	3.9940	3.8281	4.2802	2.4907	2.4145	1.7540		2.5553	2.3990
H18	2.0791	2.5084	2.7871	3.2814	2.8062	2.1759	1.0947	3.5516	2.5576	3.8048	2.4524	3.8059	4.2006	3.8233	2.7293	3.0448	2.5553		1.7608
H19	2.0180	3.2268	3.9608	4.1022	3.4934	2.1491	1.0897	3.9821	3.4644	4.9892	3.9909	4.2111	5.1514	4.2793	3.8247	2.4744	2.3990	1.7608

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.212	O1	C2	H8	104.296
O1	C2	H9	109.877	O1	C7	C6	111.029
O1	C7	H18	110.786	O1	C7	H19	106.216
C2	O1	C7	116.025	C2	C3	C4	114.530
C2	C3	H10	106.949	C2	C3	H11	110.163
C3	C2	H8	109.869	C3	C2	H9	109.553
C3	C4	C5	112.877	C3	C4	H12	110.022
C3	C4	H13	108.711	C4	C3	H10	110.269
C4	C3	H11	108.653	C4	C5	C6	115.356
C4	C5	H14	109.213	C4	C5	H15	108.045
C5	C4	H12	110.123	C5	C4	H13	108.155
C5	C6	C7	115.043	C5	C6	H16	109.759
C5	C6	H17	109.251	C6	C5	H14	108.539
C6	C5	H15	109.144	C6	C7	H18	111.503
C6	C7	H19	109.671	C7	C6	H16	106.953
C7	C6	H17	108.673	H8	C2	H9	107.694
H10	C3	H11	105.931	H12	C4	H13	106.738
H14	C5	H15	106.158	H16	C6	H17	106.838
H18	C7	H19	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.641
2	C	-0.321
3	C	-0.278
4	C	-0.385
5	C	-0.278
6	C	-0.390
7	C	-0.229
8	H	0.281
9	H	0.260
10	H	0.259
11	H	0.137
12	H	0.193
13	H	0.148
14	H	0.239
15	H	0.164
16	H	0.165
17	H	0.198
18	H	0.250
19	H	0.229

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

	x	y	z	Total
	0.373	0.899	1.001	1.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.421	-2.180	-0.580
y	-2.180	-46.392	-1.845
z	-0.580	-1.845	-45.869

Traceless
	x	y	z
x	1.710	-2.180	-0.580
y	-2.180	-1.247	-1.845
z	-0.580	-1.845	-0.463

Polar
3z²-r²	-0.925
x²-y²	1.972
xy	-2.180
xz	-0.580
yz	-1.845

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	211.347
(<r²>)^1/2	14.538

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)