CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-308.063242
Energy at 298.15K
HF Energy	-307.333229
Nuclear repulsion energy	331.212829

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3009	74.68
2	A	3089	3003	15.54
3	A	3087	3002	9.45
4	A	3072	2987	47.96
5	A	3065	2980	17.62
6	A	3057	2973	28.16
7	A	3041	2957	21.00
8	A	3036	2952	20.72
9	A	3032	2948	24.85
10	A	3017	2934	15.50
11	A	3016	2932	26.47
12	A	3001	2918	51.09
13	A	1587	1543	10.65
14	A	1575	1532	2.32
15	A	1570	1526	0.82
16	A	1566	1523	4.31
17	A	1563	1520	2.84
18	A	1554	1511	3.95
19	A	1454	1413	0.41
20	A	1436	1396	3.10
21	A	1431	1392	0.73
22	A	1417	1378	1.37
23	A	1415	1375	7.08
24	A	1413	1373	6.94
25	A	1354	1316	1.76
26	A	1349	1311	0.74
27	A	1314	1278	0.31
28	A	1294	1258	9.92
29	A	1271	1236	1.35
30	A	1247	1213	2.98
31	A	1176	1143	35.55
32	A	1134	1103	37.71
33	A	1105	1074	3.86
34	A	1077	1047	2.50
35	A	1035	1006	9.16
36	A	1015	987	12.63
37	A	991	964	6.98
38	A	924	898	0.92
39	A	899	874	4.45
40	A	849	825	2.30
41	A	837	814	0.43
42	A	810	788	5.06
43	A	748	727	2.30
44	A	566	550	5.90
45	A	510	496	3.69
46	A	416	405	2.18
47	A	361	351	1.52
48	A	322	313	0.17
49	A	267	259	4.34
50	A	196	190	4.34
51	A	138	134	2.60

Unscaled Zero Point Vibrational Energy (zpe) 38894.9 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 37817.5 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 CCD/3-21G

A	B	C
0.10937	0.09766	0.05975

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

Geometric Data calculated at CCD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.629	-1.259	-0.542
C2	-1.695	-0.409	-0.009
C3	-1.211	1.002	0.430
C4	-0.006	1.504	-0.420
C5	1.365	1.013	0.140
C6	1.655	-0.494	-0.090
C7	0.514	-1.426	0.371
H8	-2.397	-0.314	-0.847
H9	-2.213	-0.907	0.828
H10	-2.060	1.697	0.337
H11	-0.915	0.996	1.491
H12	-0.121	1.174	-1.462
H13	-0.001	2.605	-0.410
H14	2.174	1.597	-0.326
H15	1.391	1.228	1.222
H16	1.796	-0.677	-1.165
H17	2.586	-0.770	0.429
H18	0.233	-1.224	1.417
H19	0.825	-2.477	0.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4641	2.5292	2.8347	3.0990	2.4502	1.4728	2.0280	2.1241	3.3994	3.0495	2.6505	3.9165	4.0076	3.6576	2.5707	3.3941	2.1413	2.0719
C2	1.4641		1.5549	2.5844	3.3770	3.3515	2.4616	1.0978	1.1034	2.1645	2.1976	2.6636	3.4799	4.3694	3.7034	3.6873	4.3184	2.5328	3.2738
C3	2.5292	1.5549		1.5575	2.5914	3.2741	2.9791	2.1845	2.1930	1.1012	1.1009	2.1905	2.1766	3.5186	2.7286	3.7953	4.1900	2.8309	4.0333
C4	2.8347	2.5844	1.5575		1.5595	2.6189	3.0789	3.0342	3.4991	2.1977	2.1761	1.0992	1.1010	2.1837	2.1730	2.9252	3.5510	3.2976	4.1283
C5	3.0990	3.3770	2.5914	1.5595		1.5528	2.5937	4.1096	4.1187	3.4976	2.6497	2.1912	2.1681	1.1016	1.1029	2.1788	2.1810	2.8139	3.5352
C6	2.4502	3.3515	3.2741	2.6189	1.5528		1.5428	4.1260	3.9969	4.3338	3.3651	2.7966	3.5283	2.1682	2.1814	1.0995	1.1016	2.1970	2.1826
C7	1.4728	2.4616	2.9791	3.0789	2.5937	1.5428		3.3463	2.8141	4.0472	3.0271	3.2444	4.1380	3.5186	2.9219	2.1364	2.1739	1.1026	1.0988
H8	2.0280	1.0978	2.1845	3.0342	4.1096	4.1260	3.3463		1.7862	2.3575	3.0623	2.7884	3.8015	4.9821	4.5836	4.2213	5.1645	3.5880	4.0445
H9	2.1241	1.1034	2.1930	3.4991	4.1187	3.9969	2.8141	1.7862		2.6541	2.3972	3.7357	4.3314	5.1820	4.2079	4.4837	4.8181	2.5363	3.4620
H10	3.3994	2.1645	1.1012	2.1977	3.4976	4.3338	4.0472	2.3575	2.6541		1.7702	2.6961	2.3711	4.2867	3.5933	4.7707	5.2613	3.8672	5.0740
H11	3.0495	2.1976	1.1009	2.1761	2.6497	3.3651	3.0271	3.0623	2.3972	1.7702		3.0631	2.6530	3.6338	2.3332	4.1476	4.0626	2.5002	4.0655
H12	2.6505	2.6636	2.1905	1.0992	2.1912	2.7966	3.2444	2.7884	3.7357	2.6961	3.0631		1.7795	2.5956	3.0811	2.6815	3.8324	3.7644	4.1596
H13	3.9165	3.4799	2.1766	1.1010	2.1681	3.5283	4.1380	3.8015	4.3314	2.3711	2.6530	1.7795		2.3985	2.5489	3.8167	4.3346	4.2492	5.1961
H14	4.0076	4.3694	3.5186	2.1837	1.1016	2.1682	3.5186	4.9821	5.1820	4.2867	3.6338	2.5956	2.3985		1.7735	2.4531	2.5189	3.8429	4.3360
H15	3.6576	3.7034	2.7286	2.1730	1.1029	2.1814	2.9219	4.5836	4.2079	3.5933	2.3332	3.0811	2.5489	1.7735		3.0806	2.4597	2.7189	3.8620
H16	2.5707	3.6873	3.7953	2.9252	2.1788	1.0995	2.1364	4.2213	4.4837	4.7707	4.1476	2.6815	3.8167	2.4531	3.0806		1.7818	3.0683	2.5111
H17	3.3941	4.3184	4.1900	3.5510	2.1810	1.1016	2.1739	5.1645	4.8181	5.2613	4.0626	3.8324	4.3346	2.5189	2.4597	1.7818		2.5925	2.4565
H18	2.1413	2.5328	2.8309	3.2976	2.8139	2.1970	1.1026	3.5880	2.5363	3.8672	2.5002	3.7644	4.2492	3.8429	2.7189	3.0683	2.5925		1.7859
H19	2.0719	3.2738	4.0333	4.1283	3.5352	2.1826	1.0988	4.0445	3.4620	5.0740	4.0655	4.1596	5.1961	4.3360	3.8620	2.5111	2.4565	1.7859

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.774	O1	C2	H8	103.754
O1	C2	H9	110.865	O1	C7	C6	108.660
O1	C7	H18	111.691	O1	C7	H19	106.443
C2	O1	C7	113.897	C2	C3	C4	112.269
C2	C3	H10	107.936	C2	C3	H11	110.516
C3	C2	H8	109.676	C3	C2	H9	110.009
C3	C4	C5	112.475	C3	C4	H12	109.875
C3	C4	H13	108.698	C4	C3	H10	110.320
C4	C3	H11	108.669	C4	C5	C6	114.588
C4	C5	H14	109.077	C4	C5	H15	108.185
C5	C4	H12	109.795	C5	C4	H13	107.914
C5	C6	C7	113.826	C5	C6	H16	109.272
C5	C6	H17	109.326	C6	C5	H14	108.337
C6	C5	H15	109.279	C6	C7	H18	111.204
C6	C7	H19	110.297	C7	C6	H16	106.698
C7	C6	H17	109.454	H8	C2	H9	108.483
H10	C3	H11	107.001	H12	C4	H13	107.957
H14	C5	H15	107.125	H16	C6	H17	108.092
H18	C7	H19	108.440

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)