CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-310.787147
Energy at 298.15K	-310.779269
HF Energy	-309.044475
Nuclear repulsion energy	336.529945

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3269	3080	86.77	98.55	0.28	0.44
2	A	3257	3068	83.85	108.28	0.38	0.55
3	A	3244	3056	107.64	67.37	0.60	0.75
4	A	3235	3048	44.87	45.59	0.49	0.66
5	A	3226	3040	39.46	132.11	0.37	0.54
6	A	3220	3034	55.78	97.87	0.26	0.42
7	A	3205	3020	50.41	239.01	0.11	0.20
8	A	3197	3012	47.45	71.84	0.54	0.70
9	A	3194	3010	46.71	49.80	0.30	0.46
10	A	3185	3001	20.93	24.62	0.66	0.79
11	A	3179	2995	24.31	37.64	0.52	0.69
12	A	3174	2990	55.35	65.97	0.48	0.65
13	A	1674	1577	2.36	2.21	0.34	0.51
14	A	1662	1566	0.70	13.44	0.75	0.85
15	A	1649	1554	3.24	4.42	0.75	0.86
16	A	1642	1547	3.58	9.54	0.74	0.85
17	A	1636	1541	3.83	17.73	0.75	0.86
18	A	1624	1530	1.35	18.44	0.75	0.86
19	A	1576	1485	11.63	2.96	0.66	0.80
20	A	1551	1461	24.04	5.07	0.74	0.85
21	A	1543	1454	0.47	2.62	0.74	0.85
22	A	1538	1449	4.84	1.01	0.74	0.85
23	A	1528	1440	1.96	1.10	0.75	0.86
24	A	1500	1413	0.47	0.39	0.75	0.86
25	A	1455	1371	6.42	5.17	0.71	0.83
26	A	1440	1356	27.99	12.96	0.72	0.83
27	A	1411	1329	7.92	21.11	0.74	0.85
28	A	1392	1311	26.96	4.19	0.70	0.82
29	A	1362	1283	3.86	1.92	0.75	0.86
30	A	1322	1246	8.64	2.62	0.55	0.71
31	A	1309	1233	116.37	4.95	0.69	0.82
32	A	1250	1178	23.31	3.72	0.25	0.40
33	A	1192	1123	4.35	1.76	0.75	0.85
34	A	1129	1064	0.41	2.25	0.61	0.75
35	A	1116	1052	15.20	8.88	0.74	0.85
36	A	1105	1041	11.35	11.82	0.75	0.86
37	A	1082	1019	9.39	2.60	0.71	0.83
38	A	987	930	0.58	1.36	0.34	0.51
39	A	975	919	4.08	2.01	0.73	0.84
40	A	924	871	6.10	2.74	0.21	0.35
41	A	902	850	1.86	1.11	0.22	0.36
42	A	880	829	5.29	2.83	0.21	0.34
43	A	812	765	1.26	17.69	0.09	0.16
44	A	613	577	8.08	1.05	0.67	0.80
45	A	545	514	2.28	0.31	0.75	0.86
46	A	444	418	1.94	1.15	0.25	0.40
47	A	377	355	0.89	0.88	0.60	0.75
48	A	344	324	0.11	0.62	0.32	0.48
49	A	293	276	3.37	0.09	0.70	0.82
50	A	204	192	2.90	0.06	0.46	0.63
51	A	152	143	2.96	0.04	0.61	0.75

Unscaled Zero Point Vibrational Energy (zpe) 41360.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 38969.4 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 MP2=FULL/6-31G*

A	B	C
0.11220	0.10105	0.06131

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.739	-1.203	-0.511
C2	-1.688	-0.259	-0.032
C3	-1.089	1.073	0.422
C4	0.134	1.502	-0.391
C5	1.436	0.880	0.123
C6	1.568	-0.625	-0.092
C7	0.365	-1.438	0.360
H8	-2.354	-0.096	-0.884
H9	-2.287	-0.699	0.781
H10	-1.880	1.829	0.356
H11	-0.808	1.026	1.481
H12	-0.011	1.254	-1.449
H13	0.233	2.592	-0.333
H14	2.288	1.377	-0.357
H15	1.519	1.101	1.196
H16	1.708	-0.837	-1.158
H17	2.466	-0.989	0.425
H18	0.099	-1.225	1.405
H19	0.589	-2.508	0.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4215	2.4837	2.8451	3.0777	2.4153	1.4257	1.9924	2.0783	3.3535	2.9896	2.7290	3.9218	3.9805	3.6498	2.5577	3.3462	2.0916	2.0270
C2	1.4215		1.5290	2.5599	3.3289	3.2775	2.3996	1.0938	1.1013	2.1326	2.1707	2.6670	3.4515	4.3121	3.6934	3.6245	4.2426	2.4880	3.2165
C3	2.4837	1.5290		1.5304	2.5495	3.1947	2.9016	2.1618	2.1688	1.0971	1.0965	2.1671	2.1511	3.4790	2.7201	3.7368	4.1094	2.7665	3.9561
C4	2.8451	2.5599	1.5304		1.5311	2.5830	3.0433	2.9986	3.4763	2.1735	2.1495	1.0964	1.0963	2.1579	2.1437	2.9215	3.5086	3.2655	4.0929
C5	3.0777	3.3289	2.5495	1.5311		1.5267	2.5647	4.0412	4.0975	3.4570	2.6270	2.1687	2.1414	1.0968	1.0986	2.1595	2.1560	2.8040	3.4966
C6	2.4153	3.2775	3.1947	2.5830	1.5267		1.5206	4.0362	3.9538	4.2565	3.2934	2.8050	3.4922	2.1440	2.1546	1.0959	1.0983	2.1816	2.1562
C7	1.4257	2.3996	2.9016	3.0433	2.5647	1.5206		3.2769	2.7852	3.9643	2.9499	3.2651	4.0916	3.4836	2.9118	2.1141	2.1496	1.0997	1.0954
H8	1.9924	1.0938	2.1618	2.9986	4.0412	4.0362	3.2769		1.7720	2.3390	3.0400	2.7631	3.7719	4.8991	4.5562	4.1379	5.0739	3.5397	3.9815
H9	2.0783	1.1013	2.1688	3.4763	4.0975	3.9538	2.7852	1.7720		2.5959	2.3773	3.7378	4.2926	5.1517	4.2308	4.4431	4.7755	2.5218	3.4330
H10	3.3535	2.1326	1.0971	2.1735	3.4570	4.2565	3.9643	2.3390	2.5959		1.7496	2.6616	2.3500	4.2532	3.5761	4.7197	5.1807	3.7874	4.9912
H11	2.9896	2.1707	1.0965	2.1495	2.6270	3.2934	2.9499	3.0400	2.3773	1.7496		3.0453	2.6132	3.6178	2.3456	4.0944	3.9868	2.4273	3.9820
H12	2.7290	2.6670	2.1671	1.0964	2.1687	2.8050	3.2651	2.7631	3.7378	2.6616	3.0453		1.7598	2.5486	3.0592	2.7222	3.8316	3.7820	4.1877
H13	3.9218	3.4515	2.1511	1.0963	2.1414	3.4922	4.0916	3.7719	4.2926	2.3500	2.6132	1.7598		2.3882	2.4926	3.8231	4.2883	4.1962	5.1506
H14	3.9805	4.3121	3.4790	2.1579	1.0968	2.1440	3.4836	4.8991	5.1517	4.2532	3.6178	2.5486	2.3882		1.7543	2.4247	2.4981	3.8294	4.2892
H15	3.6498	3.6934	2.7201	2.1437	1.0986	2.1546	2.9118	4.5562	4.2308	3.5761	2.3456	3.0592	2.4926	1.7543		3.0550	2.4210	2.7332	3.8358
H16	2.5577	3.6245	3.7368	2.9215	2.1595	1.0959	2.1141	4.1379	4.4431	4.7197	4.0944	2.7222	3.8231	2.4247	3.0550		1.7623	3.0512	2.4783
H17	3.3462	4.2426	4.1094	3.5086	2.1560	1.0983	2.1496	5.0739	4.7755	5.1807	3.9868	3.8316	4.2883	2.4981	2.4210	1.7623		2.5727	2.4186
H18	2.0916	2.4880	2.7665	3.2655	2.8040	2.1816	1.0997	3.5397	2.5218	3.7874	2.4273	3.7820	4.1962	3.8294	2.7332	3.0512	2.5727		1.7695
H19	2.0270	3.2165	3.9561	4.0929	3.4966	2.1562	1.0954	3.9815	3.4330	4.9912	3.9820	4.1877	5.1506	4.2892	3.8358	2.4783	2.4186	1.7695

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.108	O1	C2	H8	104.739
O1	C2	H9	110.060	O1	C7	C6	110.770
O1	C7	H18	111.099	O1	C7	H19	106.618
C2	O1	C7	117.902	C2	C3	C4	114.445
C2	C3	H10	107.225	C2	C3	H11	110.335
C3	C2	H8	109.618	C3	C2	H9	109.583
C3	C4	C5	113.265	C3	C4	H12	110.126
C3	C4	H13	108.500	C4	C3	H10	109.987
C4	C3	H11	108.732	C4	C5	C6	115.554
C4	C5	H14	108.984	C4	C5	H15	108.239
C5	C4	H12	110.218	C5	C4	H13	107.879
C5	C6	C7	114.927	C5	C6	H16	109.686
C5	C6	H17	108.990	C6	C5	H14	108.371
C6	C5	H15	109.207	C6	C7	H18	111.424
C6	C7	H19	109.523	C7	C6	H16	107.104
C7	C6	H17	108.973	H8	C2	H9	107.379
H10	C3	H11	105.761	H12	C4	H13	106.593
H14	C5	H15	106.078	H16	C6	H17	106.855
H18	C7	H19	107.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)