CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-310.073811
Energy at 298.15K
HF Energy	-309.042075
Nuclear repulsion energy	334.988134

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2945	69.68
2	A	3110	2936	63.25
3	A	3105	2932	4.18
4	A	3100	2928	55.22
5	A	3091	2919	25.02
6	A	3086	2914	35.73
7	A	3063	2893	17.25
8	A	3057	2887	31.05
9	A	3055	2885	35.85
10	A	3041	2872	18.69
11	A	3039	2869	29.65
12	A	3021	2852	62.26
13	A	1571	1483	5.77
14	A	1559	1472	2.00
15	A	1551	1465	3.42
16	A	1547	1461	4.18
17	A	1542	1456	3.93
18	A	1531	1445	2.54
19	A	1459	1378	5.35
20	A	1445	1364	0.52
21	A	1443	1363	11.14
22	A	1436	1356	6.67
23	A	1425	1346	2.63
24	A	1398	1320	0.42
25	A	1355	1280	2.73
26	A	1345	1270	12.03
27	A	1320	1247	2.74
28	A	1302	1229	24.20
29	A	1277	1206	2.37
30	A	1241	1172	5.51
31	A	1219	1151	80.10
32	A	1171	1106	20.34
33	A	1152	1088	3.88
34	A	1079	1019	5.69
35	A	1061	1002	6.86
36	A	1051	992	12.03
37	A	1018	961	8.37
38	A	931	879	1.27
39	A	930	878	2.89
40	A	885	835	2.63
41	A	858	810	3.72
42	A	837	790	5.53
43	A	782	739	1.08
44	A	576	544	6.55
45	A	519	490	2.38
46	A	428	404	1.86
47	A	366	345	0.84
48	A	329	311	0.11
49	A	277	261	2.92
50	A	198	187	2.78
51	A	156	147	2.58

Unscaled Zero Point Vibrational Energy (zpe) 39226.5 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 37041.6 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 CCSD/6-31G*

A	B	C
0.11132	0.10048	0.06079

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.744	-1.207	-0.507
C2	-1.693	-0.260	-0.032
C3	-1.094	1.080	0.417
C4	0.139	1.511	-0.389
C5	1.442	0.881	0.125
C6	1.572	-0.630	-0.093
C7	0.364	-1.446	0.357
H8	-2.363	-0.102	-0.885
H9	-2.291	-0.697	0.786
H10	-1.888	1.837	0.339
H11	-0.823	1.040	1.482
H12	-0.003	1.273	-1.453
H13	0.240	2.604	-0.321
H14	2.298	1.377	-0.355
H15	1.528	1.100	1.202
H16	1.715	-0.839	-1.163
H17	2.471	-0.997	0.426
H18	0.101	-1.238	1.407
H19	0.589	-2.518	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4217	2.4909	2.8605	3.0887	2.4225	1.4256	1.9958	2.0798	3.3601	3.0023	2.7551	3.9401	3.9946	3.6611	2.5717	3.3544	2.0925	2.0295
C2	1.4217		1.5345	2.5732	3.3398	3.2859	2.4054	1.0966	1.1037	2.1392	2.1770	2.6877	3.4675	4.3257	3.7069	3.6370	4.2524	2.4981	3.2249
C3	2.4909	1.5345		1.5356	2.5612	3.2082	2.9171	2.1683	2.1741	1.0999	1.0998	2.1736	2.1565	3.4920	2.7369	3.7514	4.1255	2.7892	3.9743
C4	2.8605	2.5732	1.5356		1.5363	2.5935	3.0584	3.0185	3.4881	2.1780	2.1562	1.0994	1.0992	2.1635	2.1510	2.9341	3.5200	3.2844	4.1096
C5	3.0887	3.3398	2.5612	1.5363		1.5323	2.5754	4.0582	4.1072	3.4712	2.6455	2.1755	2.1475	1.0996	1.1018	2.1663	2.1618	2.8168	3.5082
C6	2.4225	3.2859	3.2082	2.5935	1.5323		1.5258	4.0484	3.9626	4.2713	3.3178	2.8195	3.5047	2.1507	2.1616	1.0990	1.1010	2.1875	2.1615
C7	1.4256	2.4054	2.9171	3.0584	2.5754	1.5258		3.2840	2.7919	3.9814	2.9762	3.2866	4.1082	3.4957	2.9243	2.1222	2.1553	1.1022	1.0979
H8	1.9958	1.0966	2.1683	3.0185	4.0582	4.0484	3.2840		1.7750	2.3422	3.0464	2.7898	3.7972	4.9192	4.5757	4.1539	5.0877	3.5513	3.9888
H9	2.0798	1.1037	2.1741	3.4881	4.1072	3.9626	2.7919	1.7750		2.6055	2.3793	3.7589	4.3052	5.1643	4.2413	4.4577	4.7849	2.5296	3.4444
H10	3.3601	2.1392	1.0999	2.1780	3.4712	4.2713	3.9814	2.3422	2.6055		1.7539	2.6608	2.3562	4.2678	3.5988	4.7330	5.1993	3.8149	5.0107
H11	3.0023	2.1770	1.0998	2.1562	2.6455	3.3178	2.9762	3.0464	2.3793	1.7539		3.0561	2.6131	3.6373	2.3680	4.1196	4.0138	2.4598	4.0121
H12	2.7551	2.6877	2.1736	1.0994	2.1755	2.8195	3.2866	2.7898	3.7589	2.6608	3.0561		1.7638	2.5520	3.0689	2.7383	3.8471	3.8069	4.2106
H13	3.9401	3.4675	2.1565	1.0992	2.1475	3.5047	4.1082	3.7972	4.3052	2.3562	2.6131	1.7638		2.3958	2.4974	3.8391	4.3006	4.2152	5.1691
H14	3.9946	4.3257	3.4920	2.1635	1.0996	2.1507	3.4957	4.9192	5.1643	4.2678	3.6373	2.5520	2.3958		1.7587	2.4302	2.5050	3.8438	4.3014
H15	3.6611	3.7069	2.7369	2.1510	1.1018	2.1616	2.9243	4.5757	4.2413	3.5988	2.3680	3.0689	2.4974	1.7587		3.0638	2.4261	2.7472	3.8498
H16	2.5717	3.6370	3.7514	2.9341	2.1663	1.0990	2.1222	4.1539	4.4577	4.7330	4.1196	2.7383	3.8391	2.4302	3.0638		1.7666	3.0609	2.4846
H17	3.3544	4.2524	4.1255	3.5200	2.1618	1.1010	2.1553	5.0877	4.7849	5.1993	4.0138	3.8471	4.3006	2.5050	2.4261	1.7666		2.5762	2.4245
H18	2.0925	2.4981	2.7892	3.2844	2.8168	2.1875	1.1022	3.5513	2.5296	3.8149	2.4598	3.8069	4.2152	3.8438	2.7472	3.0609	2.5762		1.7727
H19	2.0295	3.2249	3.9743	4.1096	3.5082	2.1615	1.0979	3.9888	3.4444	5.0107	4.0121	4.2106	5.1691	4.3014	3.8498	2.4846	2.4245	1.7727

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.783	O1	C2	H8	104.093
O1	C2	H9	110.252	O1	C7	C6	110.284
O1	C7	H18	111.106	O1	C7	H19	106.352
C2	O1	C7	115.300	C2	C3	C4	113.897
C2	C3	H10	107.442	C2	C3	H11	110.381
C3	C2	H8	109.880	C3	C2	H9	109.920
C3	C4	C5	112.975	C3	C4	H12	110.057
C3	C4	H13	108.735	C4	C3	H10	110.376
C4	C3	H11	108.675	C4	C5	C6	115.381
C4	C5	H14	109.204	C4	C5	H15	108.120
C5	C4	H12	110.156	C5	C4	H13	108.000
C5	C6	C7	114.735	C5	C6	H16	109.730
C5	C6	H17	109.262	C6	C5	H14	108.480
C6	C5	H15	109.206	C6	C7	H18	111.679
C6	C7	H19	109.869	C7	C6	H16	106.772
C7	C6	H17	109.203	H8	C2	H9	107.549
H10	C3	H11	105.759	H12	C4	H13	106.689
H14	C5	H15	106.052	H16	C6	H17	106.832
H18	C7	H19	107.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)