CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-309.505400
Energy at 298.15K
HF Energy	-308.909369
Nuclear repulsion energy	332.474589

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	2996	48.31
2	A	3184	2986	50.25
3	A	3163	2967	75.77
4	A	3156	2960	17.25
5	A	3143	2948	35.71
6	A	3136	2941	41.85
7	A	3118	2924	43.60
8	A	3108	2915	47.03
9	A	3106	2913	57.00
10	A	3097	2905	11.42
11	A	3094	2901	37.49
12	A	3088	2896	20.27
13	A	1619	1518	8.71
14	A	1610	1510	2.71
15	A	1602	1502	1.68
16	A	1599	1500	4.42
17	A	1596	1497	2.77
18	A	1586	1487	3.87
19	A	1497	1404	1.51
20	A	1486	1393	7.55
21	A	1483	1391	0.40
22	A	1471	1379	0.72
23	A	1463	1372	2.22
24	A	1460	1369	8.11
25	A	1382	1296	3.38
26	A	1379	1293	1.64
27	A	1351	1267	2.22
28	A	1330	1247	16.38
29	A	1312	1230	1.54
30	A	1275	1196	4.12
31	A	1233	1157	45.10
32	A	1184	1110	32.05
33	A	1174	1101	22.49
34	A	1104	1036	1.53
35	A	1092	1024	16.72
36	A	1056	990	13.18
37	A	1041	977	18.72
38	A	959	899	0.17
39	A	943	884	4.78
40	A	887	832	1.82
41	A	876	822	2.58
42	A	842	790	8.73
43	A	785	736	2.17
44	A	581	545	9.56
45	A	528	496	2.90
46	A	425	399	2.61
47	A	362	340	1.52
48	A	332	312	0.32
49	A	283	265	4.84
50	A	195	183	3.93
51	A	142	133	4.75

Unscaled Zero Point Vibrational Energy (zpe) 40053.6 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 37562.3 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 CISD/6-31G

A	B	C
0.10948	0.09878	0.05956

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.675	-1.270	-0.489
C2	-1.704	-0.352	-0.039
C3	-1.177	1.020	0.418
C4	0.041	1.527	-0.386
C5	1.389	0.973	0.131
C6	1.624	-0.531	-0.111
C7	0.489	-1.441	0.364
H8	-2.347	-0.240	-0.912
H9	-2.291	-0.819	0.761
H10	-2.004	1.734	0.337
H11	-0.907	0.989	1.480
H12	-0.083	1.281	-1.446
H13	0.077	2.620	-0.315
H14	2.207	1.529	-0.341
H15	1.455	1.181	1.207
H16	1.757	-0.715	-1.181
H17	2.555	-0.831	0.386
H18	0.232	-1.256	1.414
H19	0.773	-2.490	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4504	2.5136	2.8887	3.1103	2.4442	1.4530	2.0089	2.0923	3.3865	3.0054	2.7873	3.9649	4.0198	3.6632	2.5880	3.3748	2.1088	2.0381
C2	1.4504		1.5399	2.5883	3.3697	3.3340	2.4814	1.0901	1.0965	2.1407	2.1777	2.6971	3.4756	4.3504	3.7262	3.6625	4.3071	2.5847	3.2860
C3	2.5136	1.5399		1.5450	2.5821	3.2450	2.9724	2.1747	2.1773	1.0957	1.0959	2.1770	2.1602	3.5045	2.7518	3.7648	4.1657	2.8566	4.0179
C4	2.8887	2.5883	1.5450		1.5463	2.6113	3.0945	3.0174	3.5011	2.1790	2.1613	1.0949	1.0953	2.1659	2.1580	2.9332	3.5324	3.3207	4.1346
C5	3.1103	3.3697	2.5821	1.5463		1.5416	2.5876	4.0646	4.1412	3.4834	2.6630	2.1787	2.1522	1.0956	1.0981	2.1697	2.1636	2.8207	3.5199
C6	2.4442	3.3340	3.2450	2.6113	1.5416		1.5308	4.0620	4.0210	4.3004	3.3535	2.8249	3.5162	2.1536	2.1671	1.0944	1.0967	2.1881	2.1684
C7	1.4530	2.4814	2.9724	3.0945	2.5876	1.5308		3.3338	2.8757	4.0368	3.0165	3.3185	4.1380	3.5035	2.9194	2.1265	2.1546	1.0969	1.0906
H8	2.0089	1.0901	2.1747	3.0174	4.0646	4.0620	3.3338		1.7716	2.3610	3.0509	2.7795	3.7960	4.9189	4.5791	4.1401	5.1055	3.6195	4.0227
H9	2.0923	1.0965	2.1773	3.5011	4.1412	4.0210	2.8757	1.7716		2.6035	2.3874	3.7622	4.3111	5.1917	4.2694	4.4904	4.8601	2.6427	3.5247
H10	3.3865	2.1407	1.0957	2.1790	3.4834	4.3004	4.0368	2.3610	2.6035		1.7509	2.6598	2.3535	4.2697	3.6093	4.7376	5.2313	3.8864	5.0551
H11	3.0054	2.1777	1.0959	2.1613	2.6630	3.3535	3.0165	3.0509	2.3874	1.7509		3.0536	2.6170	3.6471	2.3852	4.1328	4.0613	2.5187	4.0495
H12	2.7873	2.6971	2.1770	1.0949	2.1787	2.8249	3.3185	2.7795	3.7622	2.6598	3.0536		1.7597	2.5542	3.0679	2.7273	3.8437	3.8363	4.2280
H13	3.9649	3.4756	2.1602	1.0953	2.1522	3.5162	4.1380	3.7960	4.3111	2.3535	2.6170	1.7597		2.3928	2.5071	3.8333	4.3061	4.2472	5.1891
H14	4.0198	4.3504	3.5045	2.1659	1.0956	2.1536	3.5035	4.9189	5.1917	4.2697	3.6471	2.5542	2.3928		1.7557	2.4388	2.4947	3.8392	4.3100
H15	3.6632	3.7262	2.7518	2.1580	1.0981	2.1671	2.9194	4.5791	4.2694	3.6093	2.3852	3.0679	2.5071	1.7557		3.0645	2.4361	2.7349	3.8508
H16	2.5880	3.6625	3.7648	2.9332	2.1697	1.0944	2.1265	4.1401	4.4904	4.7376	4.1328	2.7273	3.8333	2.4388	3.0645		1.7625	3.0581	2.4914
H17	3.3748	4.3071	4.1657	3.5324	2.1636	1.0967	2.1546	5.1055	4.8601	5.2313	4.0613	3.8437	4.3061	2.4947	2.4361	1.7625		2.5753	2.4372
H18	2.1088	2.5847	2.8566	3.3207	2.8207	2.1881	1.0969	3.6195	2.6427	3.8864	2.5187	3.8363	4.2472	3.8392	2.7349	3.0581	2.5753		1.7703
H19	2.0381	3.2860	4.0179	4.1346	3.5199	2.1684	1.0906	4.0227	3.5247	5.0551	4.0495	4.2280	5.1891	4.3100	3.8508	2.4914	2.4372	1.7703

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.368	O1	C2	H8	103.602
O1	C2	H9	109.693	O1	C7	C6	109.977
O1	C7	H18	110.814	O1	C7	H19	105.617
C2	O1	C7	117.447	C2	C3	C4	114.071
C2	C3	H10	107.430	C2	C3	H11	110.287
C3	C2	H8	110.389	C3	C2	H9	110.223
C3	C4	C5	113.287	C3	C4	H12	109.930
C3	C4	H13	108.605	C4	C3	H10	110.047
C4	C3	H11	108.654	C4	C5	C6	115.479
C4	C5	H14	108.938	C4	C5	H15	108.188
C5	C4	H12	109.976	C5	C4	H13	107.899
C5	C6	C7	114.750	C5	C6	H16	109.627
C5	C6	H17	109.013	C6	C5	H14	108.315
C6	C5	H15	109.214	C6	C7	H18	111.699
C6	C7	H19	110.493	C7	C6	H16	107.026
C7	C6	H17	109.052	H8	C2	H9	108.239
H10	C3	H11	106.051	H12	C4	H13	106.916
H14	C5	H15	106.329	H16	C6	H17	107.096
H18	C7	H19	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)