CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-311G*

	hartrees
Energy at 0K	-310.314200
Energy at 298.15K
HF Energy	-309.103185
Nuclear repulsion energy	335.727944

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 MP3=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3137	63.88
2	A	3126	3126	73.14
3	A	3122	3122	4.67
4	A	3117	3117	60.48
5	A	3110	3110	19.02
6	A	3104	3104	37.40
7	A	3077	3077	15.91
8	A	3073	3073	34.48
9	A	3070	3070	31.27
10	A	3057	3057	21.88
11	A	3050	3050	35.18
12	A	3034	3034	66.69
13	A	1563	1563	8.82
14	A	1550	1550	3.39
15	A	1543	1543	7.50
16	A	1538	1538	5.84
17	A	1533	1533	5.62
18	A	1518	1518	4.13
19	A	1457	1457	3.91
20	A	1439	1439	10.66
21	A	1437	1437	0.81
22	A	1428	1428	4.54
23	A	1417	1417	0.26
24	A	1391	1391	0.44
25	A	1364	1364	4.19
26	A	1351	1351	18.75
27	A	1320	1320	5.96
28	A	1307	1307	20.40
29	A	1274	1274	2.50
30	A	1239	1239	13.81
31	A	1226	1226	82.15
32	A	1170	1170	10.20
33	A	1150	1150	3.21
34	A	1076	1076	6.11
35	A	1061	1061	13.10
36	A	1055	1055	7.14
37	A	1013	1013	7.37
38	A	930	930	3.81
39	A	924	924	0.28
40	A	884	884	2.67
41	A	853	853	3.73
42	A	831	831	6.22
43	A	779	779	0.93
44	A	577	577	6.26
45	A	517	517	2.55
46	A	428	428	1.98
47	A	367	367	0.68
48	A	325	325	0.09
49	A	273	273	2.76
50	A	196	196	2.67
51	A	155	155	2.26

Unscaled Zero Point Vibrational Energy (zpe) 39265.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39265.4 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 MP3=FULL/6-311G*

A	B	C
0.11181	0.10080	0.06098

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

Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.778	-1.182	-0.508
C2	-1.693	-0.220	-0.029
C3	-1.062	1.108	0.413
C4	0.185	1.508	-0.388
C5	1.468	0.840	0.126
C6	1.551	-0.674	-0.090
C7	0.313	-1.451	0.351
H8	-2.369	-0.045	-0.871
H9	-2.291	-0.641	0.794
H10	-1.833	1.883	0.325
H11	-0.798	1.071	1.477
H12	0.040	1.278	-1.450
H13	0.316	2.593	-0.316
H14	2.336	1.308	-0.354
H15	1.561	1.058	1.199
H16	1.695	-0.887	-1.156
H17	2.430	-1.068	0.434
H18	0.055	-1.234	1.397
H19	0.508	-2.526	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		1.4109	2.4843	2.8592	3.0880	2.4194	1.4146	1.9886	2.0675	3.3459	3.0017	2.7584	3.9348	3.9895	3.6605	2.5731	3.3455	2.0797	2.0204
C2	1.4109		1.5356	2.5772	3.3383	3.2759	2.3845	1.0933	1.1006	2.1370	2.1762	2.6959	3.4689	4.3210	3.7057	3.6319	4.2351	2.4734	3.2027
C3	2.4843	1.5356		1.5355	2.5610	3.2026	2.9060	2.1646	2.1707	1.0961	1.0965	2.1718	2.1534	3.4891	2.7390	3.7475	4.1151	2.7749	3.9608
C4	2.8592	2.5772	1.5355		1.5357	2.5914	3.0527	3.0276	3.4846	2.1725	2.1528	1.0962	1.0956	2.1602	2.1486	2.9334	3.5149	3.2745	4.1015
C5	3.0880	3.3383	2.5610	1.5357		1.5319	2.5757	4.0624	4.0951	3.4676	2.6479	2.1722	2.1443	1.0961	1.0985	2.1631	2.1590	2.8133	3.5036
C6	2.4194	3.2759	3.2026	2.5914	1.5319		1.5262	4.0455	3.9418	4.2610	3.3187	2.8183	3.5002	2.1482	2.1593	1.0961	1.0974	2.1827	2.1570
C7	1.4146	2.3845	2.9060	3.0527	2.5757	1.5262		3.2656	2.7628	3.9648	2.9765	3.2816	4.0990	3.4927	2.9274	2.1206	2.1527	1.0994	1.0945
H8	1.9886	1.0933	2.1646	3.0276	4.0624	4.0455	3.2656		1.7697	2.3308	3.0371	2.8088	3.8046	4.9223	4.5766	4.1596	5.0775	3.5258	3.9694
H9	2.0675	1.1006	2.1707	3.4846	4.0951	3.9418	2.7628	1.7697		2.6072	2.3715	3.7617	4.2994	5.1494	4.2291	4.4434	4.7537	2.4933	3.4131
H10	3.3459	2.1370	1.0961	2.1725	3.4676	4.2610	3.9648	2.3308	2.6072		1.7487	2.6501	2.3520	4.2621	3.6004	4.7230	5.1858	3.7980	4.9915
H11	3.0017	2.1762	1.0965	2.1528	2.6479	3.3187	2.9765	3.0371	2.3715	1.7487		3.0515	2.6025	3.6365	2.3750	4.1200	4.0099	2.4581	4.0086
H12	2.7584	2.6959	2.1718	1.0962	2.1722	2.8183	3.2816	2.8088	3.7617	2.6501	3.0515		1.7582	2.5441	3.0630	2.7411	3.8433	3.7973	4.2054
H13	3.9348	3.4689	2.1534	1.0956	2.1443	3.5002	4.0990	3.8046	4.2994	2.3520	2.6025	1.7582		2.3943	2.4910	3.8366	4.2942	4.2012	5.1572
H14	3.9895	4.3210	3.4891	2.1602	1.0961	2.1482	3.4927	4.9223	5.1494	4.2621	3.6365	2.5441	2.3943		1.7534	2.4234	2.5054	3.8379	4.2942
H15	3.6605	3.7057	2.7390	2.1486	1.0985	2.1593	2.9274	4.5766	4.2291	3.6004	2.3750	3.0630	2.4910	1.7534		3.0573	2.4208	2.7494	3.8463
H16	2.5731	3.6319	3.7475	2.9334	2.1631	1.0961	2.1206	4.1596	4.4434	4.7230	4.1200	2.7411	3.8366	2.4234	3.0573		1.7614	3.0543	2.4812
H17	3.3455	4.2351	4.1151	3.5149	2.1590	1.0974	2.1527	5.0775	4.7537	5.1858	4.0099	3.8433	4.2942	2.5054	2.4208	1.7614		2.5686	2.4171
H18	2.0797	2.4734	2.7749	3.2745	2.8133	2.1827	1.0994	3.5258	2.4933	3.7980	2.4581	3.7973	4.2012	3.8379	2.7494	3.0543	2.5686		1.7669
H19	2.0204	3.2027	3.9608	4.1015	3.5036	2.1570	1.0945	3.9694	3.4131	4.9915	4.0086	4.2054	5.1572	4.2942	3.8463	2.4812	2.4171	1.7669

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.876	O1	C2	H8	104.424
O1	C2	H9	110.194	O1	C7	C6	110.658
O1	C7	H18	111.013	O1	C7	H19	106.563
C2	O1	C7	115.109	C2	C3	C4	114.110
C2	C3	H10	107.410	C2	C3	H11	110.433
C3	C2	H8	109.706	C3	C2	H9	109.758
C3	C4	C5	112.996	C3	C4	H12	110.107
C3	C4	H13	108.704	C4	C3	H10	110.165
C4	C3	H11	108.610	C4	C5	C6	115.291
C4	C5	H14	109.186	C4	C5	H15	108.155
C5	C4	H12	110.127	C5	C4	H13	107.994
C5	C6	C7	114.758	C5	C6	H16	109.678
C5	C6	H17	109.285	C6	C5	H14	108.516
C6	C5	H15	109.241	C6	C7	H18	111.435
C6	C7	H19	109.695	C7	C6	H16	106.790
C7	C6	H17	109.185	H8	C2	H9	107.535
H10	C3	H11	105.790	H12	C4	H13	106.682
H14	C5	H15	106.061	H16	C6	H17	106.835
H18	C7	H19	107.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)