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	-309.648974
Energy at 298.15K
HF Energy	-308.904271
Nuclear repulsion energy	329.644706

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	3075	2963	48.05
2	A	3064	2953	48.34
3	A	3049	2938	68.25
4	A	3042	2931	15.64
5	A	3028	2918	35.02
6	A	3021	2911	41.22
7	A	3001	2892	32.52
8	A	2994	2885	44.29
9	A	2992	2883	52.59
10	A	2984	2876	11.06
11	A	2977	2869	46.11
12	A	2974	2866	18.64
13	A	1563	1506	9.30
14	A	1552	1496	1.62
15	A	1546	1489	0.32
16	A	1545	1489	3.82
17	A	1543	1487	2.14
18	A	1534	1478	3.39
19	A	1438	1385	1.75
20	A	1428	1376	5.40
21	A	1425	1373	0.46
22	A	1413	1361	0.42
23	A	1406	1355	0.95
24	A	1400	1349	10.62
25	A	1328	1280	2.86
26	A	1326	1278	0.28
27	A	1295	1248	0.52
28	A	1275	1229	10.68
29	A	1260	1214	1.23
30	A	1225	1181	2.94
31	A	1177	1134	23.72
32	A	1134	1093	7.14
33	A	1117	1077	39.91
34	A	1063	1025	0.73
35	A	1049	1011	17.48
36	A	1009	972	12.57
37	A	992	956	24.30
38	A	921	888	0.34
39	A	904	872	4.04
40	A	850	820	1.76
41	A	841	810	1.84
42	A	802	773	7.08
43	A	749	722	2.51
44	A	557	536	8.34
45	A	509	490	2.66
46	A	411	396	2.37
47	A	352	339	1.34
48	A	320	309	0.27
49	A	271	262	4.51
50	A	189	182	3.85
51	A	140	134	4.10

Unscaled Zero Point Vibrational Energy (zpe) 38529.3 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 37126.9 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
0.10771	0.09712	0.05872

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	-0.685	-1.278	-0.509
C2	-1.719	-0.346	-0.031
C3	-1.178	1.034	0.424
C4	0.047	1.534	-0.395
C5	1.403	0.975	0.129
C6	1.635	-0.542	-0.105
C7	0.485	-1.452	0.371
H8	-2.377	-0.233	-0.906
H9	-2.300	-0.819	0.786
H10	-2.010	1.759	0.345
H11	-0.897	1.003	1.493
H12	-0.081	1.275	-1.462
H13	0.088	2.638	-0.333
H14	2.231	1.531	-0.350
H15	1.468	1.190	1.214
H16	1.771	-0.734	-1.184
H17	2.571	-0.847	0.402
H18	0.215	-1.256	1.427
H19	0.766	-2.512	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		1.4715	2.5414	2.9084	3.1380	2.4676	1.4750	2.0274	2.1197	3.4217	3.0421	2.7907	3.9949	4.0524	3.7013	2.6049	3.4088	2.1358	2.0614
C2	1.4715		1.5512	2.6061	3.3947	3.3607	2.4984	1.1006	1.1072	2.1587	2.1948	2.7129	3.5015	4.3856	3.7510	3.6963	4.3409	2.5876	3.3108
C3	2.5414	1.5512		1.5561	2.5988	3.2675	2.9915	2.1936	2.1962	1.1062	1.1063	2.1942	2.1780	3.5309	2.7660	3.7958	4.1945	2.8629	4.0472
C4	2.9084	2.6061	1.5561		1.5576	2.6298	3.1138	3.0437	3.5270	2.1979	2.1773	1.1051	1.1057	2.1844	2.1741	2.9562	3.5600	3.3373	4.1648
C5	3.1380	3.3947	2.5988	1.5576		1.5525	2.6062	4.1018	4.1670	3.5088	2.6750	2.1960	2.1697	1.1059	1.1085	2.1866	2.1811	2.8421	3.5487
C6	2.4676	3.3607	3.2675	2.6298	1.5525		1.5416	4.1029	4.0437	4.3339	3.3692	2.8434	3.5434	2.1709	2.1839	1.1047	1.1072	2.2075	2.1874
C7	1.4750	2.4984	2.9915	3.1138	2.6062	1.5416		3.3627	2.8858	4.0664	3.0320	3.3336	4.1684	3.5307	2.9423	2.1421	2.1721	1.1072	1.1013
H8	2.0274	1.1006	2.1936	3.0437	4.1018	4.1029	3.3627		1.7912	2.3812	3.0776	2.8029	3.8270	4.9659	4.6159	4.1876	5.1546	3.6346	4.0587
H9	2.1197	1.1072	2.1962	3.5270	4.1670	4.0437	2.8858	1.7912		2.6313	2.4051	3.7887	4.3469	5.2288	4.2914	4.5231	4.8860	2.6324	3.5390
H10	3.4217	2.1587	1.1062	2.1979	3.5088	4.3339	4.0664	2.3812	2.6313		1.7686	2.6870	2.3728	4.3037	3.6296	4.7802	5.2705	3.9008	5.0948
H11	3.0421	2.1948	1.1063	2.1773	2.6750	3.3692	3.0320	3.0776	2.4051	1.7686		3.0774	2.6413	3.6692	2.3891	4.1598	4.0792	2.5189	4.0742
H12	2.7907	2.7129	2.1942	1.1051	2.1960	2.8434	3.3336	2.8029	3.7887	2.6870	3.0774		1.7778	2.5784	3.0930	2.7462	3.8737	3.8522	4.2526
H13	3.9949	3.5015	2.1780	1.1057	2.1697	3.5434	4.1684	3.8270	4.3469	2.3728	2.6413	1.7778		2.4125	2.5284	3.8636	4.3413	4.2751	5.2303
H14	4.0524	4.3856	3.5309	2.1844	1.1059	2.1709	3.5307	4.9659	5.2288	4.3037	3.6692	2.5784	2.4125		1.7734	2.4574	2.5167	3.8718	4.3464
H15	3.7013	3.7510	2.7660	2.1741	1.1085	2.1839	2.9423	4.6159	4.2914	3.6296	2.3891	3.0930	2.5284	1.7734		3.0901	2.4549	2.7569	3.8835
H16	2.6049	3.6963	3.7958	2.9562	2.1866	1.1047	2.1421	4.1876	4.5231	4.7802	4.1598	2.7462	3.8636	2.4574	3.0901		1.7800	3.0843	2.5121
H17	3.4088	4.3409	4.1945	3.5600	2.1811	1.1072	2.1721	5.1546	4.8860	5.2705	4.0792	3.8737	4.3413	2.5167	2.4549	1.7800		2.6016	2.4595
H18	2.1358	2.5876	2.8629	3.3373	2.8421	2.2075	1.1072	3.6346	2.6324	3.9008	2.5189	3.8522	4.2751	3.8718	2.7569	3.0843	2.6016		1.7896
H19	2.0614	3.3108	4.0472	4.1648	3.5487	2.1874	1.1013	4.0587	3.5390	5.0948	4.0742	4.2526	5.2303	4.3464	3.8835	2.5121	2.4595	1.7896

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.425	O1	C2	H8	103.094
O1	C2	H9	109.769	O1	C7	C6	109.750
O1	C7	H18	110.807	O1	C7	H19	105.363
C2	O1	C7	115.974	C2	C3	C4	114.005
C2	C3	H10	107.474	C2	C3	H11	110.239
C3	C2	H8	110.476	C3	C2	H9	110.293
C3	C4	C5	113.158	C3	C4	H12	109.921
C3	C4	H13	108.630	C4	C3	H10	110.145
C4	C3	H11	108.550	C4	C5	C6	115.464
C4	C5	H14	109.011	C4	C5	H15	108.086
C5	C4	H12	109.961	C5	C4	H13	107.905
C5	C6	C7	114.771	C5	C6	H16	109.597
C5	C6	H17	109.035	C6	C5	H14	108.323
C6	C5	H15	109.171	C6	C7	H18	111.852
C6	C7	H19	110.610	C7	C6	H16	106.925
C7	C6	H17	109.071	H8	C2	H9	108.440
H10	C3	H11	106.141	H12	C4	H13	107.053
H14	C5	H15	106.417	H16	C6	H17	107.168
H18	C7	H19	108.255

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)