CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-310.197992
Energy at 298.15K
HF Energy	-309.102330
Nuclear repulsion energy	334.957453

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2965	68.34
2	A	3084	2953	82.36
3	A	3080	2949	11.70
4	A	3075	2944	54.85
5	A	3066	2936	24.53
6	A	3060	2930	39.90
7	A	3038	2908	21.61
8	A	3032	2902	35.52
9	A	3029	2900	37.94
10	A	3015	2887	21.13
11	A	3013	2884	34.58
12	A	2993	2866	70.25
13	A	1552	1486	8.23
14	A	1539	1474	3.07
15	A	1533	1468	5.84
16	A	1529	1464	4.99
17	A	1524	1459	4.87
18	A	1509	1445	3.66
19	A	1445	1383	3.99
20	A	1429	1368	8.24
21	A	1429	1368	1.53
22	A	1419	1359	5.59
23	A	1409	1349	0.30
24	A	1383	1324	0.53
25	A	1352	1294	3.10
26	A	1339	1282	14.26
27	A	1310	1255	3.76
28	A	1296	1241	21.07
29	A	1266	1212	2.38
30	A	1230	1178	6.59
31	A	1207	1156	86.19
32	A	1160	1110	18.20
33	A	1141	1093	3.75
34	A	1068	1022	6.10
35	A	1051	1006	8.80
36	A	1043	998	11.78
37	A	1005	962	8.69
38	A	921	881	3.92
39	A	917	878	0.10
40	A	875	838	2.75
41	A	846	810	3.73
42	A	824	789	6.08
43	A	772	739	1.05
44	A	572	547	6.26
45	A	514	492	2.40
46	A	424	406	1.88
47	A	363	348	0.66
48	A	323	309	0.08
49	A	271	260	2.82
50	A	195	187	2.78
51	A	154	147	2.06

Unscaled Zero Point Vibrational Energy (zpe) 38861.1 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 37205.6 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/6-311G*

A	B	C
0.11128	0.10041	0.06072

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.771	-1.189	-0.511
C2	-1.695	-0.232	-0.026
C3	-1.073	1.104	0.412
C4	0.174	1.511	-0.389
C5	1.464	0.851	0.127
C6	1.559	-0.664	-0.090
C7	0.327	-1.453	0.352
H8	-2.378	-0.065	-0.868
H9	-2.286	-0.659	0.802
H10	-1.851	1.876	0.320
H11	-0.810	1.073	1.480
H12	0.031	1.281	-1.455
H13	0.299	2.601	-0.317
H14	2.330	1.327	-0.354
H15	1.556	1.071	1.203
H16	1.707	-0.877	-1.157
H17	2.444	-1.052	0.438
H18	0.064	-1.239	1.401
H19	0.529	-2.529	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4165	2.4908	2.8637	3.0927	2.4246	1.4203	1.9934	2.0742	3.3544	3.0134	2.7636	3.9428	3.9969	3.6687	2.5797	3.3543	2.0861	2.0261
C2	1.4165		1.5379	2.5817	3.3432	3.2831	2.3920	1.0962	1.1038	2.1414	2.1805	2.7036	3.4761	4.3295	3.7119	3.6432	4.2450	2.4788	3.2118
C3	2.4908	1.5379		1.5374	2.5652	3.2099	2.9154	2.1703	2.1757	1.0996	1.0996	2.1763	2.1570	3.4956	2.7449	3.7576	4.1250	2.7854	3.9728
C4	2.8637	2.5817	1.5374		1.5378	2.5957	3.0589	3.0376	3.4906	2.1765	2.1572	1.0992	1.0990	2.1642	2.1531	2.9402	3.5219	3.2832	4.1102
C5	3.0927	3.3432	2.5652	1.5378		1.5339	2.5794	4.0728	4.0990	3.4747	2.6548	2.1768	2.1483	1.0995	1.1017	2.1676	2.1632	2.8201	3.5106
C6	2.4246	3.2831	3.2099	2.5957	1.5339		1.5280	4.0569	3.9471	4.2711	3.3299	2.8249	3.5069	2.1521	2.1638	1.0992	1.1009	2.1878	2.1618
C7	1.4203	2.3920	2.9154	3.0589	2.5794	1.5280		3.2750	2.7677	3.9775	2.9902	3.2900	4.1083	3.4989	2.9336	2.1249	2.1565	1.1022	1.0976
H8	1.9934	1.0962	2.1703	3.0376	4.0728	4.0569	3.2750		1.7749	2.3360	3.0440	2.8213	3.8175	4.9365	4.5882	4.1747	5.0916	3.5333	3.9787
H9	2.0742	1.1038	2.1757	3.4906	4.0990	3.9471	2.7677	1.7749		2.6167	2.3747	3.7720	4.3082	5.1573	4.2329	4.4538	4.7604	2.4934	3.4199
H10	3.3544	2.1414	1.0996	2.1765	3.4747	4.2711	3.9775	2.3360	2.6167		1.7531	2.6542	2.3562	4.2706	3.6098	4.7352	5.1989	3.8123	5.0065
H11	3.0134	2.1805	1.0996	2.1572	2.6548	3.3299	2.9902	3.0440	2.3747	1.7531		3.0595	2.6060	3.6453	2.3816	4.1343	4.0231	2.4725	4.0259
H12	2.7636	2.7036	2.1763	1.0992	2.1768	2.8249	3.2900	2.8213	3.7720	2.6542	3.0595		1.7626	2.5493	3.0707	2.7488	3.8528	3.8085	4.2150
H13	3.9428	3.4761	2.1570	1.0990	2.1483	3.5069	4.1083	3.8175	4.3082	2.3562	2.6060	1.7626		2.3982	2.4958	3.8455	4.3027	4.2130	5.1692
H14	3.9969	4.3295	3.4956	2.1642	1.0995	2.1521	3.4989	4.9365	5.1573	4.2706	3.6453	2.5493	2.3982		1.7577	2.4279	2.5101	3.8476	4.3031
H15	3.6687	3.7119	2.7449	2.1531	1.1017	2.1638	2.9336	4.5882	4.2329	3.6098	2.3816	3.0707	2.4958	1.7577		3.0646	2.4253	2.7575	3.8565
H16	2.5797	3.6432	3.7576	2.9402	2.1676	1.0992	2.1249	4.1747	4.4538	4.7352	4.1343	2.7488	3.8455	2.4279	3.0646		1.7658	3.0621	2.4854
H17	3.3543	4.2450	4.1250	3.5219	2.1632	1.1009	2.1565	5.0916	4.7604	5.1989	4.0231	3.8528	4.3027	2.5101	2.4253	1.7658		2.5744	2.4238
H18	2.0861	2.4788	2.7854	3.2832	2.8201	2.1878	1.1022	3.5333	2.4934	3.8123	2.4725	3.8085	4.2130	3.8476	2.7575	3.0621	2.5744		1.7721
H19	2.0261	3.2118	3.9728	4.1102	3.5106	2.1618	1.0976	3.9787	3.4199	5.0065	4.0259	4.2150	5.1692	4.3031	3.8565	2.4854	2.4238	1.7721

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.876	O1	C2	H8	104.265
O1	C2	H9	110.153	O1	C7	C6	110.599
O1	C7	H18	110.953	O1	C7	H19	106.457
C2	O1	C7	114.957	C2	C3	C4	114.170
C2	C3	H10	107.405	C2	C3	H11	110.426
C3	C2	H8	109.825	C3	C2	H9	109.808
C3	C4	C5	113.051	C3	C4	H12	110.149
C3	C4	H13	108.654	C4	C3	H10	110.144
C4	C3	H11	108.641	C4	C5	C6	115.356
C4	C5	H14	109.163	C4	C5	H15	108.185
C5	C4	H12	110.169	C5	C4	H13	107.964
C5	C6	C7	114.793	C5	C6	H16	109.714
C5	C6	H17	109.272	C6	C5	H14	108.489
C6	C5	H15	109.270	C6	C7	H18	111.545
C6	C7	H19	109.766	C7	C6	H16	106.825
C7	C6	H17	109.158	H8	C2	H9	107.561
H10	C3	H11	105.720	H12	C4	H13	106.612
H14	C5	H15	105.973	H16	C6	H17	106.762
H18	C7	H19	107.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)