CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-306.707537
Energy at 298.15K
HF Energy	-306.586345
Nuclear repulsion energy	328.854228

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3495	7.15
2	A	3490	3490	0.78
3	A	3488	3488	3.60
4	A	3481	3481	2.23
5	A	3438	3438	6.52
6	A	3435	3435	3.45
7	A	3382	3382	3.61
8	A	3379	3379	4.35
9	A	3377	3377	3.91
10	A	3374	3374	5.08
11	A	3323	3323	11.57
12	A	3304	3304	20.94
13	A	1711	1711	1.27
14	A	1702	1702	0.19
15	A	1689	1689	1.32
16	A	1685	1685	0.07
17	A	1680	1680	0.39
18	A	1676	1676	1.21
19	A	1561	1561	0.40
20	A	1552	1552	6.03
21	A	1543	1543	12.58
22	A	1537	1537	14.89
23	A	1524	1524	13.74
24	A	1488	1488	9.50
25	A	1425	1425	2.10
26	A	1419	1419	2.87
27	A	1395	1395	0.47
28	A	1367	1367	6.54
29	A	1346	1346	0.83
30	A	1309	1309	3.49
31	A	1275	1275	24.59
32	A	1223	1223	0.04
33	A	1214	1214	1.81
34	A	1141	1141	0.33
35	A	1133	1133	3.10
36	A	1101	1101	2.57
37	A	1066	1066	3.42
38	A	981	981	2.51
39	A	971	971	0.22
40	A	936	936	0.14
41	A	906	906	2.24
42	A	877	877	4.11
43	A	821	821	0.98
44	A	603	603	2.00
45	A	519	519	2.16
46	A	425	425	1.54
47	A	378	378	0.29
48	A	312	312	0.15
49	A	281	281	1.75
50	A	175	175	1.62
51	A	116	116	1.06

Unscaled Zero Point Vibrational Energy (zpe) 42511.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42511.2 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=FULL/STO-3G

A	B	C
0.10712	0.09648	0.05856

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.881	-1.188	-0.551
C2	-1.728	-0.139	0.019
C3	-1.013	1.213	0.400
C4	0.280	1.507	-0.425
C5	1.538	0.783	0.151
C6	1.549	-0.756	-0.086
C7	0.235	-1.488	0.358
H8	-2.481	0.059	-0.770
H9	-2.274	-0.513	0.915
H10	-1.740	2.028	0.247
H11	-0.756	1.208	1.472
H12	0.129	1.216	-1.478
H13	0.467	2.594	-0.405
H14	2.442	1.213	-0.311
H15	1.598	0.988	1.234
H16	1.697	-0.959	-1.160
H17	2.401	-1.200	0.456
H18	-0.002	-1.258	1.418
H19	0.408	-2.583	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4638	2.5859	2.9372	3.1985	2.5116	1.4708	2.0405	2.1322	3.4231	3.1385	2.7679	4.0178	4.1072	3.7510	2.6594	3.4338	2.1574	2.0746
C2	1.4638		1.5763	2.6342	3.3962	3.3364	2.4064	1.1085	1.1140	2.1791	2.2070	2.7434	3.5311	4.3968	3.7164	3.7144	4.2862	2.4880	3.2568
C3	2.5859	1.5763		1.5617	2.5985	3.2676	2.9760	2.2035	2.1985	1.1027	1.1023	2.1980	2.1786	3.5279	2.7500	3.8076	4.1813	2.8572	4.0546
C4	2.9372	2.6342	1.5617		1.5611	2.6165	3.0962	3.1363	3.5211	2.1914	2.1824	1.1029	1.1031	2.1853	2.1811	2.9377	3.5501	3.3345	4.1522
C5	3.1985	3.3962	2.5985	1.5611		1.5577	2.6266	4.1858	4.0979	3.5070	2.6811	2.1972	2.1753	1.1034	1.1034	2.1866	2.1845	2.8531	3.5525
C6	2.5116	3.3364	3.2676	2.6165	1.5577		1.5681	4.1680	3.9595	4.3217	3.4060	2.8011	3.5345	2.1742	2.1883	1.1030	1.1035	2.2175	2.1844
C7	1.4708	2.4064	2.9760	3.0962	2.6266	1.5681		3.3236	2.7495	4.0345	3.0813	3.2710	4.1592	3.5521	2.9595	2.1732	2.1877	1.1098	1.1103
H8	2.0405	1.1085	2.2035	3.1363	4.1858	4.1680	3.3236		1.7920	2.3366	3.0531	2.9409	3.9049	5.0774	4.6387	4.3182	5.1892	3.5595	4.0546
H9	2.1322	1.1140	2.1985	3.5211	4.0979	3.9595	2.7495	1.7920		2.6809	2.3610	3.8068	4.3484	5.1700	4.1653	4.5033	4.7483	2.4439	3.4470
H10	3.4231	2.1791	1.1027	2.1914	3.5070	4.3217	4.0345	2.3366	2.6809		1.7721	2.6693	2.3698	4.2972	3.6324	4.7661	5.2547	3.8973	5.0866
H11	3.1385	2.2070	1.1023	2.1824	2.6811	3.4060	3.0813	3.0531	2.3610	1.7721		3.0803	2.6347	3.6626	2.3768	4.2007	4.0991	2.5795	4.1398
H12	2.7679	2.7434	2.1980	1.1029	2.1972	2.8011	3.2710	2.9409	3.8068	2.6693	3.0803		1.7787	2.5913	3.0928	2.7010	3.8400	3.8113	4.1968
H13	4.0178	3.5311	2.1786	1.1031	2.1753	3.5345	4.1592	3.9049	4.3484	2.3698	2.6347	1.7787		2.4116	2.5573	3.8348	4.3442	4.2869	5.2220
H14	4.1072	4.3968	3.5279	2.1853	1.1034	2.1742	3.5521	5.0774	5.1700	4.2972	3.6626	2.5913	2.4116		1.7751	2.4481	2.5322	3.8819	4.3469
H15	3.7510	3.7164	2.7500	2.1811	1.1034	2.1883	2.9595	4.6387	4.1653	3.6324	2.3768	3.0928	2.5573	1.7751		3.0876	2.4575	2.7641	3.8820
H16	2.6594	3.7144	3.8076	2.9377	2.1866	1.1030	2.1732	4.3182	4.5033	4.7661	4.2007	2.7010	3.8348	2.4481	3.0876		1.7793	3.1017	2.5257
H17	3.4338	4.2862	4.1813	3.5501	2.1845	1.1035	2.1877	5.1892	4.7483	5.2547	4.0991	3.8400	4.3442	2.5322	2.4575	1.7793		2.5891	2.4317
H18	2.1574	2.4880	2.8572	3.3345	2.8531	2.2175	1.1098	3.5595	2.4439	3.8973	2.5795	3.8113	4.2869	3.8819	2.7641	3.1017	2.5891		1.7915
H19	2.0746	3.2568	4.0546	4.1522	3.5525	2.1844	1.1103	4.0546	3.4470	5.0866	4.1398	4.1968	5.2220	4.3469	3.8820	2.5257	2.4317	1.7915

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.504	O1	C2	H8	104.125
O1	C2	H9	110.882	O1	C7	C6	111.436
O1	C7	H18	112.691	O1	C7	H19	106.143
C2	O1	C7	110.175	C2	C3	C4	114.158
C2	C3	H10	107.542	C2	C3	H11	109.692
C3	C2	H8	109.069	C3	C2	H9	108.384
C3	C4	C5	112.625	C3	C4	H12	109.961
C3	C4	H13	108.446	C4	C3	H10	109.454
C4	C3	H11	108.788	C4	C5	C6	114.055
C4	C5	H14	108.986	C4	C5	H15	108.664
C5	C4	H12	109.939	C5	C4	H13	108.240
C5	C6	C7	114.342	C5	C6	H16	109.338
C5	C6	H17	109.145	C6	C5	H14	108.365
C6	C5	H15	109.447	C6	C7	H18	110.634
C6	C7	H19	108.065	C7	C6	H16	107.623
C7	C6	H17	108.689	H8	C2	H9	107.471
H10	C3	H11	106.963	H12	C4	H13	107.470
H14	C5	H15	107.097	H16	C6	H17	107.484
H18	C7	H19	107.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)