CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-310.879255
Energy at 298.15K
HF Energy	-310.879255
Nuclear repulsion energy	333.356586

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	2976	129.89
2	A	3030	2970	49.55
3	A	3024	2965	12.03
4	A	3015	2955	78.69
5	A	3011	2952	41.17
6	A	3006	2948	38.93
7	A	2984	2925	21.34
8	A	2978	2919	35.82
9	A	2973	2915	42.95
10	A	2961	2903	24.19
11	A	2944	2886	49.81
12	A	2912	2855	98.50
13	A	1513	1483	4.04
14	A	1500	1471	1.39
15	A	1495	1465	2.92
16	A	1489	1460	3.61
17	A	1485	1456	2.90
18	A	1473	1444	1.64
19	A	1411	1384	8.01
20	A	1392	1365	18.90
21	A	1385	1357	0.29
22	A	1378	1351	3.00
23	A	1371	1345	2.14
24	A	1350	1323	0.17
25	A	1317	1291	2.18
26	A	1303	1278	6.99
27	A	1275	1250	1.99
28	A	1256	1232	14.51
29	A	1228	1204	1.67
30	A	1194	1171	3.04
31	A	1145	1123	56.24
32	A	1112	1090	75.23
33	A	1096	1075	5.95
34	A	1035	1014	1.20
35	A	1020	1000	10.34
36	A	992	973	13.79
37	A	976	956	14.61
38	A	898	880	0.21
39	A	890	873	3.19
40	A	841	825	2.70
41	A	819	803	3.18
42	A	804	788	6.02
43	A	746	732	1.40
44	A	559	548	5.35
45	A	500	491	1.96
46	A	411	403	1.45
47	A	354	347	0.60
48	A	321	315	0.12
49	A	273	267	2.14
50	A	190	186	1.83
51	A	138	135	2.37

Unscaled Zero Point Vibrational Energy (zpe) 37903.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 37160.3 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 B97D3/6-31G*

A	B	C
0.10975	0.09974	0.05994

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.811	-1.205	-0.490
C2	-1.705	-0.192	-0.037
C3	-1.050	1.131	0.410
C4	0.209	1.524	-0.385
C5	1.484	0.828	0.130
C6	1.546	-0.690	-0.107
C7	0.309	-1.469	0.357
H8	-2.357	-0.008	-0.904
H9	-2.343	-0.579	0.782
H10	-1.818	1.918	0.326
H11	-0.788	1.082	1.480
H12	0.064	1.305	-1.455
H13	0.355	2.613	-0.302
H14	2.367	1.292	-0.340
H15	1.572	1.029	1.212
H16	1.667	-0.893	-1.183
H17	2.437	-1.101	0.398
H18	0.071	-1.255	1.416
H19	0.502	-2.551	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		1.4250	2.5149	2.9153	3.1282	2.4428	1.4289	1.9986	2.0870	3.3812	3.0182	2.8278	3.9962	4.0444	3.6835	2.5917	3.3691	2.1005	2.0308
C2	1.4250		1.5423	2.5939	3.3524	3.2894	2.4173	1.1000	1.1087	2.1436	2.1828	2.7164	3.4895	4.3443	3.7135	3.6294	4.2632	2.5289	3.2459
C3	2.5149	1.5423		1.5407	2.5681	3.2127	2.9346	2.1759	2.1759	1.1025	1.1024	2.1802	2.1627	3.5023	2.7439	3.7441	4.1408	2.8214	3.9978
C4	2.9153	2.5939	1.5407		1.5414	2.6007	3.0856	3.0340	3.5071	2.1843	2.1608	1.1021	1.1016	2.1706	2.1573	2.9331	3.5310	3.3144	4.1383
C5	3.1282	3.3524	2.5681	1.5414		1.5370	2.5905	4.0654	4.1294	3.4832	2.6553	2.1813	2.1562	1.1022	1.1046	2.1722	2.1681	2.8267	3.5212
C6	2.4428	3.2894	3.2127	2.6007	1.5370		1.5340	4.0416	3.9902	4.2780	3.3318	2.8271	3.5162	2.1576	2.1668	1.1020	1.1038	2.1940	2.1676
C7	1.4289	2.4173	2.9346	3.0856	2.5905	1.5340		3.2915	2.8288	3.9997	2.9951	3.3228	4.1354	3.5138	2.9274	2.1327	2.1606	1.1060	1.1013
H8	1.9986	1.1000	2.1759	3.0340	4.0654	4.0416	3.2915		1.7805	2.3484	3.0552	2.8092	3.8194	4.9325	4.5820	4.1297	5.0870	3.5820	4.0044
H9	2.0870	1.1087	2.1759	3.5071	4.1294	3.9902	2.8288	1.7805		2.5923	2.3797	3.7881	4.3177	5.1905	4.2539	4.4761	4.8237	2.5848	3.4977
H10	3.3812	2.1436	1.1025	2.1843	3.4832	4.2780	3.9997	2.3484	2.5923		1.7582	2.6633	2.3661	4.2837	3.6147	4.7248	5.2180	3.8498	5.0352
H11	3.0182	2.1828	1.1024	2.1608	2.6553	3.3318	2.9951	3.0552	2.3797	1.7582		3.0647	2.6128	3.6482	2.3755	4.1250	4.0421	2.4901	4.0378
H12	2.8278	2.7164	2.1802	1.1021	2.1813	2.8271	3.3228	2.8092	3.7881	2.6633	3.0647		1.7679	2.5591	3.0769	2.7338	3.8541	3.8466	4.2493
H13	3.9962	3.4895	2.1627	1.1016	2.1562	3.5162	4.1354	3.8194	4.3177	2.3661	2.6128	1.7679		2.4074	2.5068	3.8456	4.3152	4.2417	5.1978
H14	4.0444	4.3443	3.5023	2.1706	1.1022	2.1576	3.5138	4.9325	5.1905	4.2837	3.6482	2.5591	2.4074		1.7636	2.4445	2.5050	3.8525	4.3153
H15	3.6835	3.7135	2.7439	2.1573	1.1046	2.1668	2.9274	4.5820	4.2539	3.6147	2.3755	3.0769	2.5068	1.7636		3.0728	2.4396	2.7409	3.8514
H16	2.5917	3.6294	3.7441	2.9331	2.1722	1.1020	2.1327	4.1297	4.4761	4.7248	4.1250	2.7338	3.8456	2.4445	3.0728		1.7705	3.0711	2.4968
H17	3.3691	4.2632	4.1408	3.5310	2.1681	1.1038	2.1606	5.0870	4.8237	5.2180	4.0421	3.8541	4.3152	2.5050	2.4396	1.7705		2.5811	2.4206
H18	2.1005	2.5289	2.8214	3.3144	2.8267	2.1940	1.1060	3.5820	2.5848	3.8498	2.4901	3.8466	4.2417	3.8525	2.7409	3.0711	2.5811		1.7781
H19	2.0308	3.2459	3.9978	4.1383	3.5212	2.1676	1.1013	4.0044	3.4977	5.0352	4.0378	4.2493	5.1978	4.3153	3.8514	2.4968	2.4206	1.7781

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.836	O1	C2	H8	103.908
O1	C2	H9	110.289	O1	C7	C6	111.013
O1	C7	H18	111.278	O1	C7	H19	106.036
C2	O1	C7	115.779	C2	C3	C4	114.567
C2	C3	H10	107.115	C2	C3	H11	110.135
C3	C2	H8	109.737	C3	C2	H9	109.238
C3	C4	C5	112.863	C3	C4	H12	110.059
C3	C4	H13	108.726	C4	C3	H10	110.361
C4	C3	H11	108.541	C4	C5	C6	115.310
C4	C5	H14	109.263	C4	C5	H15	108.102
C5	C4	H12	110.103	C5	C4	H13	108.185
C5	C6	C7	115.029	C5	C6	H16	109.693
C5	C6	H17	109.271	C6	C5	H14	108.551
C6	C5	H15	109.125	C6	C7	H18	111.378
C6	C7	H19	109.584	C7	C6	H16	106.860
C7	C6	H17	108.888	H8	C2	H9	107.432
H10	C3	H11	105.764	H12	C4	H13	106.688
H14	C5	H15	106.101	H16	C6	H17	106.769
H18	C7	H19	107.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.452
2	C	-0.034
3	C	-0.308
4	C	-0.260
5	C	-0.272
6	C	-0.269
7	C	-0.048
8	H	0.145
9	H	0.122
10	H	0.142
11	H	0.139
12	H	0.147
13	H	0.135
14	H	0.137
15	H	0.131
16	H	0.149
17	H	0.129
18	H	0.123
19	H	0.143

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

	x	y	z	Total
	0.335	0.835	0.905	1.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.335	-2.125	-0.520
y	-2.125	-45.120	-1.654
z	-0.520	-1.654	-44.657

Traceless
	x	y	z
x	1.553	-2.125	-0.520
y	-2.125	-1.124	-1.654
z	-0.520	-1.654	-0.429

Polar
3z²-r²	-0.859
x²-y²	1.785
xy	-2.125
xz	-0.520
yz	-1.654

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

	x	y	z
x	10.757	-0.430	-0.051
y	-0.430	10.099	-0.186
z	-0.051	-0.186	8.726

<r²> (average value of r²) Å²

<r²>	213.399
(<r²>)^1/2	14.608

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)