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	-307.332627
Nuclear repulsion energy	330.857373

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	2963	73.64
2	A	3077	2957	18.50
3	A	3075	2956	9.48
4	A	3060	2941	48.28
5	A	3053	2934	19.78
6	A	3045	2926	28.66
7	A	3030	2912	22.70
8	A	3024	2906	22.85
9	A	3020	2902	25.37
10	A	3005	2888	15.69
11	A	3004	2887	26.57
12	A	2987	2871	54.28
13	A	1582	1520	10.62
14	A	1570	1509	1.91
15	A	1564	1504	0.66
16	A	1561	1501	3.95
17	A	1558	1498	3.03
18	A	1549	1489	3.80
19	A	1447	1391	0.52
20	A	1430	1374	3.04
21	A	1426	1370	0.67
22	A	1411	1356	1.26
23	A	1408	1354	2.06
24	A	1406	1351	12.87
25	A	1349	1297	1.73
26	A	1344	1291	0.59
27	A	1308	1258	0.26
28	A	1288	1238	9.44
29	A	1265	1216	1.30
30	A	1243	1194	2.68
31	A	1167	1121	27.70
32	A	1121	1077	46.34
33	A	1098	1055	4.46
34	A	1072	1030	2.58
35	A	1028	988	9.14
36	A	1008	969	16.34
37	A	981	943	7.54
38	A	920	884	0.99
39	A	894	859	4.36
40	A	844	811	2.24
41	A	832	799	0.33
42	A	802	771	5.11
43	A	742	713	2.42
44	A	562	540	5.80
45	A	508	488	3.66
46	A	414	398	2.10
47	A	359	345	1.51
48	A	320	308	0.17
49	A	265	255	4.42
50	A	196	188	4.38
51	A	136	131	2.45

Unscaled Zero Point Vibrational Energy (zpe) 38718.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 37212.4 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/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	1.660	-0.486	-0.089
C7	0.524	-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	-0.015	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	2.5333	2.8339	3.1008	2.4534	1.4773	2.0305	2.1283	3.4035	3.0555	2.6436	3.9161	4.0099	3.6595	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	3.7036	3.6933	4.3236	2.5334	3.2782
C3	2.5333	1.5566		1.5589	2.5932	3.2788	2.9848	2.1873	2.1951	1.1018	1.1014	2.1918	2.1781	3.5206	2.7283	3.8002	4.1949	2.8348	4.0392
C4	2.8339	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	3.1008	3.3797	2.5932	1.5611		1.5541	2.5955	4.1153	4.1183	3.4999	2.6505	2.1927	2.1699	1.1021	1.1034	2.1804	2.1828	2.8161	3.5380
C6	2.4534	3.3565	3.2788	2.6208	1.5541		1.5441	4.1332	3.9980	4.3389	3.3694	2.7957	3.5304	2.1695	2.1831	1.1000	1.1022	2.1991	2.1847
C7	1.4773	2.4662	2.9848	3.0812	2.5955	1.5441		3.3513	2.8146	4.0535	3.0333	3.2422	4.1414	3.5209	2.9234	2.1376	2.1754	1.1030	1.0993
H8	2.0305	1.0982	2.1873	3.0383	4.1153	4.1332	3.3513		1.7880	2.3601	3.0644	2.7921	3.8053	4.9896	4.5862	4.2301	5.1718	3.5888	4.0487
H9	2.1283	1.1041	2.1951	3.5003	4.1183	3.9980	2.8146	1.7880		2.6592	2.3978	3.7355	4.3342	5.1828	4.2042	4.4866	4.8187	2.5318	3.4629
H10	3.4035	2.1667	1.1018	2.1997	3.4999	4.3389	4.0535	2.3601	2.6592		1.7715	2.6991	2.3729	4.2889	3.5938	4.7758	5.2666	3.8720	5.0804
H11	3.0555	2.1992	1.1014	2.1780	2.6505	3.3694	3.0333	3.0644	2.3978	1.7715		3.0645	2.6561	3.6343	2.3315	4.1520	4.0670	2.5056	4.0726
H12	2.6436	2.6632	2.1918	1.0996	2.1927	2.7957	3.2422	2.7921	3.7355	2.6991	3.0645		1.7810	2.5995	3.0827	2.6798	3.8328	3.7626	4.1566
H13	3.9161	3.4818	2.1781	1.1015	2.1699	3.5304	4.1414	3.8053	4.3342	2.3729	2.6561	1.7810		2.3993	2.5530	3.8169	4.3378	4.2539	5.1994
H14	4.0099	4.3732	3.5206	2.1856	1.1021	2.1695	3.5209	4.9896	5.1828	4.2889	3.6343	2.5995	2.3993		1.7746	2.4551	2.5205	3.8456	4.3392
H15	3.6595	3.7036	2.7283	2.1749	1.1034	2.1831	2.9234	4.5862	4.2042	3.5938	2.3315	3.0827	2.5530	1.7746		3.0828	2.4623	2.7207	3.8651
H16	2.5727	3.6933	3.8002	2.9263	2.1804	1.1000	2.1376	4.2301	4.4866	4.7758	4.1520	2.6798	3.8169	2.4551	3.0828		1.7829	3.0703	2.5124
H17	3.3986	4.3236	4.1949	3.5538	2.1828	1.1022	2.1754	5.1718	4.8187	5.2666	4.0670	3.8328	4.3378	2.5205	2.4623	1.7829		2.5954	2.4594
H18	2.1446	2.5334	2.8348	3.3001	2.8161	2.1991	1.1030	3.5888	2.5318	3.8720	2.5056	3.7626	4.2539	3.8456	2.7207	3.0703	2.5954		1.7878
H19	2.0757	3.2782	4.0392	4.1306	3.5380	2.1847	1.0993	4.0487	3.4629	5.0804	4.0726	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	113.717	O1	C2	H8	103.651
O1	C2	H9	110.870	O1	C7	C6	108.568
O1	C7	H18	111.614	O1	C7	H19	106.408
C2	O1	C7	113.703	C2	C3	C4	112.198
C2	C3	H10	107.957	C2	C3	H11	110.491
C3	C2	H8	109.745	C3	C2	H9	110.017
C3	C4	C5	112.436	C3	C4	H12	109.858
C3	C4	H13	108.696	C4	C3	H10	110.346
C4	C3	H11	108.690	C4	C5	C6	114.558
C4	C5	H14	109.082	C4	C5	H15	108.195
C5	C4	H12	109.778	C5	C4	H13	107.922
C5	C6	C7	113.809	C5	C6	H16	109.275
C5	C6	H17	109.344	C6	C5	H14	108.325
C6	C5	H15	109.291	C6	C7	H18	111.263
C6	C7	H19	110.342	C7	C6	H16	106.681
C7	C6	H17	109.448	H8	C2	H9	108.564
H10	C3	H11	107.033	H12	C4	H13	108.028
H14	C5	H15	107.143	H16	C6	H17	108.114
H18	C7	H19	108.538

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)