CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-308.070036
Energy at 298.15K
HF Energy	-307.332628
Nuclear repulsion energy	330.858138

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	2988	73.56
2	A	3077	2982	18.58
3	A	3075	2980	9.45
4	A	3060	2966	48.32
5	A	3053	2959	19.85
6	A	3045	2951	28.63
7	A	3030	2936	22.62
8	A	3024	2931	22.81
9	A	3020	2927	25.39
10	A	3005	2913	15.71
11	A	3004	2911	26.54
12	A	2987	2895	54.28
13	A	1582	1533	10.60
14	A	1570	1521	1.91
15	A	1564	1516	0.66
16	A	1561	1513	3.95
17	A	1558	1510	3.04
18	A	1549	1501	3.80
19	A	1447	1403	0.52
20	A	1430	1386	3.04
21	A	1426	1382	0.67
22	A	1411	1367	1.25
23	A	1408	1365	2.06
24	A	1406	1362	12.87
25	A	1349	1308	1.73
26	A	1344	1302	0.59
27	A	1308	1268	0.26
28	A	1288	1249	9.44
29	A	1265	1226	1.30
30	A	1243	1204	2.68
31	A	1167	1131	27.71
32	A	1121	1086	46.32
33	A	1098	1064	4.46
34	A	1072	1039	2.58
35	A	1028	996	9.14
36	A	1008	977	16.34
37	A	981	951	7.54
38	A	920	892	0.99
39	A	894	866	4.36
40	A	844	818	2.23
41	A	832	806	0.33
42	A	802	777	5.11
43	A	742	719	2.42
44	A	562	545	5.80
45	A	508	492	3.66
46	A	414	401	2.10
47	A	359	348	1.51
48	A	320	311	0.17
49	A	265	257	4.42
50	A	196	190	4.38
51	A	137	132	2.45

Unscaled Zero Point Vibrational Energy (zpe) 38718.7 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 37526.2 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 QCISD/3-21G

A	B	C
0.10917	0.09742	0.05965

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.623	-1.262	-0.546
C2	-1.695	-0.417	-0.006
C3	-1.217	0.999	0.431
C4	-0.014	1.503	-0.422
C5	1.360	1.021	0.141
C6	1.659	-0.486	-0.089
C7	0.523	-1.425	0.371
H8	-2.401	-0.328	-0.842
H9	-2.206	-0.919	0.834
H10	-2.070	1.690	0.336
H11	-0.921	0.995	1.491
H12	-0.127	1.167	-1.463
H13	-0.014	2.605	-0.418
H14	2.167	1.610	-0.324
H15	1.383	1.236	1.223
H16	1.803	-0.668	-1.165
H17	2.593	-0.757	0.431
H18	0.238	-1.225	1.418
H19	0.839	-2.475	0.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4682	2.5332	2.8340	3.1009	2.4534	1.4773	2.0305	2.1283	3.4035	3.0554	2.6436	3.9161	4.0099	3.6596	2.5727	3.3986	2.1446	2.0757
C2	1.4682		1.5566	2.5859	3.3797	3.3565	2.4662	1.0982	1.1041	2.1667	2.1992	2.6632	3.4818	4.3732	3.7037	3.6933	4.3236	2.5334	3.2782
C3	2.5332	1.5566		1.5589	2.5932	3.2788	2.9847	2.1872	2.1951	1.1018	1.1014	2.1918	2.1782	3.5206	2.7283	3.8001	4.1948	2.8347	4.0392
C4	2.8340	2.5859	1.5589		1.5611	2.6208	3.0812	3.0383	3.5003	2.1997	2.1780	1.0996	1.1015	2.1856	2.1749	2.9263	3.5538	3.3001	4.1306
C5	3.1009	3.3797	2.5932	1.5611		1.5541	2.5955	4.1152	4.1184	3.4999	2.6505	2.1926	2.1699	1.1021	1.1034	2.1803	2.1829	2.8161	3.5380
C6	2.4534	3.3565	3.2788	2.6208	1.5541		1.5441	4.1332	3.9981	4.3389	3.3693	2.7956	3.5304	2.1695	2.1831	1.1000	1.1022	2.1991	2.1847
C7	1.4773	2.4662	2.9847	3.0812	2.5955	1.5441		3.3514	2.8147	4.0535	3.0331	3.2422	4.1414	3.5209	2.9234	2.1376	2.1754	1.1030	1.0993
H8	2.0305	1.0982	2.1872	3.0383	4.1152	4.1332	3.3514		1.7880	2.3601	3.0644	2.7919	3.8052	4.9895	4.5863	4.2300	5.1718	3.5888	4.0487
H9	2.1283	1.1041	2.1951	3.5003	4.1184	3.9981	2.8147	1.7880		2.6591	2.3978	3.7355	4.3342	5.1829	4.2044	4.4866	4.8188	2.5319	3.4629
H10	3.4035	2.1667	1.1018	2.1997	3.4999	4.3389	4.0535	2.3601	2.6591		1.7715	2.6992	2.3728	4.2889	3.5938	4.7758	5.2666	3.8719	5.0804
H11	3.0554	2.1992	1.1014	2.1780	2.6505	3.3693	3.0331	3.0644	2.3978	1.7715		3.0645	2.6562	3.6343	2.3316	4.1519	4.0669	2.5054	4.0724
H12	2.6436	2.6632	2.1918	1.0996	2.1926	2.7956	3.2422	2.7919	3.7355	2.6992	3.0645		1.7810	2.5994	3.0827	2.6798	3.8327	3.7626	4.1566
H13	3.9161	3.4818	2.1782	1.1015	2.1699	3.5304	4.1414	3.8052	4.3342	2.3728	2.6562	1.7810		2.3994	2.5530	3.8169	4.3378	4.2538	5.1994
H14	4.0099	4.3732	3.5206	2.1856	1.1021	2.1695	3.5209	4.9895	5.1829	4.2889	3.6343	2.5994	2.3994		1.7746	2.4551	2.5205	3.8456	4.3392
H15	3.6596	3.7037	2.7283	2.1749	1.1034	2.1831	2.9234	4.5863	4.2044	3.5938	2.3316	3.0827	2.5530	1.7746		3.0828	2.4623	2.7208	3.8651
H16	2.5727	3.6933	3.8001	2.9263	2.1803	1.1000	2.1376	4.2300	4.4866	4.7758	4.1519	2.6798	3.8169	2.4551	3.0828		1.7829	3.0703	2.5124
H17	3.3986	4.3236	4.1948	3.5538	2.1829	1.1022	2.1754	5.1718	4.8188	5.2666	4.0669	3.8327	4.3378	2.5205	2.4623	1.7829		2.5955	2.4594
H18	2.1446	2.5334	2.8347	3.3001	2.8161	2.1991	1.1030	3.5888	2.5319	3.8719	2.5054	3.7626	4.2538	3.8456	2.7208	3.0703	2.5955		1.7878
H19	2.0757	3.2782	4.0392	4.1306	3.5380	2.1847	1.0993	4.0487	3.4629	5.0804	4.0724	4.1566	5.1994	4.3392	3.8651	2.5124	2.4594	1.7878

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.716	O1	C2	H8	103.652
O1	C2	H9	110.870	O1	C7	C6	108.568
O1	C7	H18	111.613	O1	C7	H19	106.409
C2	O1	C7	113.704	C2	C3	C4	112.198
C2	C3	H10	107.958	C2	C3	H11	110.491
C3	C2	H8	109.746	C3	C2	H9	110.017
C3	C4	C5	112.437	C3	C4	H12	109.858
C3	C4	H13	108.697	C4	C3	H10	110.347
C4	C3	H11	108.690	C4	C5	C6	114.558
C4	C5	H14	109.082	C4	C5	H15	108.196
C5	C4	H12	109.777	C5	C4	H13	107.923
C5	C6	C7	113.810	C5	C6	H16	109.275
C5	C6	H17	109.344	C6	C5	H14	108.325
C6	C5	H15	109.291	C6	C7	H18	111.264
C6	C7	H19	110.343	C7	C6	H16	106.680
C7	C6	H17	109.449	H8	C2	H9	108.563
H10	C3	H11	107.031	H12	C4	H13	108.027
H14	C5	H15	107.142	H16	C6	H17	108.112
H18	C7	H19	108.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)