CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-310.034987
Energy at 298.15K
HF Energy	-309.042404
Nuclear repulsion energy	336.062556

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	2980	62.17
2	A	3155	2972	45.43
3	A	3151	2969	4.10
4	A	3142	2961	41.02
5	A	3137	2956	19.65
6	A	3132	2951	29.07
7	A	3099	2920	17.71
8	A	3094	2915	26.00
9	A	3091	2912	31.35
10	A	3080	2902	19.05
11	A	3070	2893	33.63
12	A	3053	2877	65.49
13	A	1578	1486	6.85
14	A	1566	1476	2.23
15	A	1558	1468	3.87
16	A	1553	1464	4.79
17	A	1549	1459	4.16
18	A	1537	1448	2.98
19	A	1459	1374	4.48
20	A	1445	1361	0.34
21	A	1443	1360	11.97
22	A	1435	1352	4.39
23	A	1425	1343	1.67
24	A	1400	1319	0.42
25	A	1358	1280	2.36
26	A	1351	1273	8.73
27	A	1323	1247	1.97
28	A	1304	1229	21.02
29	A	1279	1205	2.38
30	A	1242	1171	5.20
31	A	1214	1143	76.28
32	A	1171	1104	25.80
33	A	1159	1092	6.93
34	A	1085	1022	6.78
35	A	1066	1005	6.76
36	A	1051	990	12.79
37	A	1019	960	9.18
38	A	936	882	1.69
39	A	933	879	2.55
40	A	889	838	2.20
41	A	860	810	3.88
42	A	841	792	6.43
43	A	786	741	1.19
44	A	575	541	6.34
45	A	521	491	2.50
46	A	430	405	1.79
47	A	367	345	0.87
48	A	331	312	0.12
49	A	275	259	2.68
50	A	201	189	2.62
51	A	161	152	2.69

Unscaled Zero Point Vibrational Energy (zpe) 39519.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 37235.3 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 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	114.612	O1	C2	H8	104.005
O1	C2	H9	110.285	O1	C7	C6	110.080
O1	C7	H18	111.178	O1	C7	H19	106.291
C2	O1	C7	114.867	C2	C3	C4	113.597
C2	C3	H10	107.458	C2	C3	H11	110.455
C3	C2	H8	109.907	C3	C2	H9	110.022
C3	C4	C5	112.764	C3	C4	H12	110.081
C3	C4	H13	108.835	C4	C3	H10	110.546
C4	C3	H11	108.702	C4	C5	C6	115.279
C4	C5	H14	109.283	C4	C5	H15	108.081
C5	C4	H12	110.159	C5	C4	H13	108.036
C5	C6	C7	114.621	C5	C6	H16	109.766
C5	C6	H17	109.351	C6	C5	H14	108.505
C6	C5	H15	109.223	C6	C7	H18	111.721
C6	C7	H19	109.955	C7	C6	H16	106.664
C7	C6	H17	109.270	H8	C2	H9	107.653
H10	C3	H11	105.800	H12	C4	H13	106.755
H14	C5	H15	106.083	H16	C6	H17	106.868
H18	C7	H19	107.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)