CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-310.174705
Energy at 298.15K
HF Energy	-309.061338
Nuclear repulsion energy	335.454249

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	2974	83.72
2	A	3151	2966	59.61
3	A	3147	2962	3.06
4	A	3141	2957	61.14
5	A	3134	2950	22.58
6	A	3129	2945	37.53
7	A	3101	2920	17.49
8	A	3095	2914	34.90
9	A	3093	2912	38.61
10	A	3080	2899	20.43
11	A	3075	2894	35.31
12	A	3056	2877	67.41
13	A	1573	1481	3.76
14	A	1563	1471	1.11
15	A	1553	1462	2.28
16	A	1549	1458	3.26
17	A	1543	1453	3.25
18	A	1533	1443	1.52
19	A	1465	1379	7.17
20	A	1448	1363	9.44
21	A	1448	1363	8.07
22	A	1439	1355	5.94
23	A	1429	1345	3.21
24	A	1402	1319	0.14
25	A	1358	1278	2.85
26	A	1348	1269	10.15
27	A	1322	1245	1.98
28	A	1303	1227	23.62
29	A	1279	1204	2.54
30	A	1240	1168	4.97
31	A	1217	1145	82.01
32	A	1170	1102	22.33
33	A	1150	1083	3.83
34	A	1077	1014	4.73
35	A	1061	999	6.97
36	A	1048	987	11.46
37	A	1018	958	8.88
38	A	930	875	1.19
39	A	929	875	2.94
40	A	883	832	2.69
41	A	856	806	3.53
42	A	836	787	4.89
43	A	781	736	1.00
44	A	574	540	6.42
45	A	515	485	2.08
46	A	425	400	1.72
47	A	364	343	0.75
48	A	326	307	0.09
49	A	275	259	2.93
50	A	197	185	2.69
51	A	155	146	2.41

Unscaled Zero Point Vibrational Energy (zpe) 39470.3 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 37157.4 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 QCISD/6-31G**

A	B	C
0.11158	0.10065	0.06091

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.743	-1.205	-0.510
C2	-1.692	-0.262	-0.030
C3	-1.094	1.078	0.418
C4	0.137	1.510	-0.390
C5	1.441	0.882	0.124
C6	1.572	-0.629	-0.092
C7	0.364	-1.445	0.356
H8	-2.362	-0.103	-0.877
H9	-2.284	-0.696	0.786
H10	-1.884	1.831	0.341
H11	-0.821	1.037	1.477
H12	-0.005	1.271	-1.447
H13	0.237	2.597	-0.322
H14	2.291	1.376	-0.354
H15	1.524	1.100	1.195
H16	1.718	-0.838	-1.156
H17	2.464	-0.991	0.430
H18	0.102	-1.235	1.400
H19	0.590	-2.511	0.284

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4214	2.4895	2.8571	3.0863	2.4219	1.4255	1.9932	2.0768	3.3534	2.9963	2.7485	3.9310	3.9862	3.6549	2.5699	3.3484	2.0883	2.0276
C2	1.4214		1.5341	2.5720	3.3384	3.2853	2.4032	1.0913	1.0982	2.1342	2.1715	2.6836	3.4611	4.3187	3.7010	3.6361	4.2446	2.4918	3.2195
C3	2.4895	1.5341		1.5349	2.5596	3.2070	2.9148	2.1629	2.1676	1.0939	1.0942	2.1686	2.1512	3.4853	2.7312	3.7488	4.1166	2.7827	3.9671
C4	2.8571	2.5720	1.5349		1.5357	2.5930	3.0563	3.0145	3.4804	2.1732	2.1509	1.0938	1.0934	2.1584	2.1454	2.9323	3.5135	3.2771	4.1025
C5	3.0863	3.3384	2.5596	1.5357		1.5317	2.5742	4.0539	4.0988	3.4645	2.6399	2.1708	2.1423	1.0938	1.0961	2.1616	2.1564	2.8107	3.5016
C6	2.4219	3.2853	3.2070	2.5930	1.5317		1.5255	4.0463	3.9555	4.2644	3.3112	2.8166	3.4987	2.1455	2.1563	1.0934	1.0951	2.1811	2.1563
C7	1.4255	2.4032	2.9148	3.0563	2.5742	1.5255		3.2792	2.7850	3.9731	2.9695	3.2809	4.1003	3.4891	2.9199	2.1180	2.1498	1.0968	1.0924
H8	1.9932	1.0913	2.1629	3.0145	4.0539	4.0463	3.2792		1.7673	2.3347	3.0350	2.7871	3.7887	4.9105	4.5652	4.1547	5.0784	3.5405	3.9828
H9	2.0768	1.0982	2.1676	3.4804	4.0988	3.9555	2.7850	1.7673		2.5972	2.3704	3.7484	4.2929	5.1502	4.2299	4.4498	4.7705	2.5213	3.4359
H10	3.3534	2.1342	1.0939	2.1732	3.4645	4.2644	3.9731	2.3347	2.5972		1.7467	2.6537	2.3508	4.2573	3.5886	4.7259	5.1848	3.8031	4.9980
H11	2.9963	2.1715	1.0942	2.1509	2.6399	3.3112	2.9695	3.0350	2.3704	1.7467		3.0448	2.6056	3.6269	2.3626	4.1095	4.0005	2.4527	4.0002
H12	2.7485	2.6836	2.1686	1.0938	2.1708	2.8166	3.2809	2.7871	3.7484	2.6537	3.0448		1.7563	2.5454	3.0579	2.7385	3.8391	3.7943	4.2017
H13	3.9310	3.4611	2.1512	1.0934	2.1423	3.4987	4.1003	3.7887	4.2929	2.3508	2.6056	1.7563		2.3899	2.4895	3.8321	4.2896	4.2029	5.1560
H14	3.9862	4.3187	3.4853	2.1584	1.0938	2.1455	3.4891	4.9105	5.1502	4.2573	3.6269	2.5454	2.3899		1.7512	2.4231	2.4995	3.8322	4.2905
H15	3.6549	3.7010	2.7312	2.1454	1.0961	2.1563	2.9199	4.5652	4.2299	3.5886	2.3626	3.0579	2.4895	1.7512		3.0530	2.4178	2.7414	3.8398
H16	2.5699	3.6361	3.7488	2.9323	2.1616	1.0934	2.1180	4.1547	4.4498	4.7259	4.1095	2.7385	3.8321	2.4231	3.0530		1.7590	3.0497	2.4784
H17	3.3484	4.2446	4.1166	3.5135	2.1564	1.0951	2.1498	5.0784	4.7705	5.1848	4.0005	3.8391	4.2896	2.4995	2.4178	1.7590		2.5658	2.4172
H18	2.0883	2.4918	2.7827	3.2771	2.8107	2.1811	1.0968	3.5405	2.5213	3.8031	2.4527	3.7943	4.2029	3.8322	2.7414	3.0497	2.5658		1.7649
H19	2.0276	3.2195	3.9671	4.1025	3.5016	2.1563	1.0924	3.9828	3.4359	4.9980	4.0002	4.2017	5.1560	4.2905	3.8398	2.4784	2.4172	1.7649

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.720	O1	C2	H8	104.207
O1	C2	H9	110.373	O1	C7	C6	110.270
O1	C7	H18	111.111	O1	C7	H19	106.522
C2	O1	C7	115.162	C2	C3	C4	113.873
C2	C3	H10	107.424	C2	C3	H11	110.301
C3	C2	H8	109.792	C3	C2	H9	109.762
C3	C4	C5	112.935	C3	C4	H12	110.035
C3	C4	H13	108.698	C4	C3	H10	110.390
C4	C3	H11	108.629	C4	C5	C6	115.417
C4	C5	H14	109.188	C4	C5	H15	108.049
C5	C4	H12	110.160	C5	C4	H13	107.962
C5	C6	C7	114.707	C5	C6	H16	109.731
C5	C6	H17	109.220	C6	C5	H14	108.456
C6	C5	H15	109.153	C6	C7	H18	111.518
C6	C7	H19	109.802	C7	C6	H16	106.782
C7	C6	H17	109.138	H8	C2	H9	107.647
H10	C3	H11	105.930	H12	C4	H13	106.833
H14	C5	H15	106.192	H16	C6	H17	106.971
H18	C7	H19	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)