CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-310.114468
Energy at 298.15K
HF Energy	-309.065532
Nuclear repulsion energy	335.638341

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	2994	51.14
2	A	3171	2982	57.12
3	A	3166	2978	22.98
4	A	3162	2975	36.30
5	A	3154	2967	16.79
6	A	3148	2961	33.56
7	A	3110	2925	24.08
8	A	3106	2921	38.64
9	A	3102	2917	38.12
10	A	3091	2907	25.17
11	A	3084	2901	38.58
12	A	3071	2889	71.78
13	A	1553	1460	5.41
14	A	1545	1453	2.75
15	A	1533	1442	5.65
16	A	1528	1437	5.47
17	A	1522	1432	4.49
18	A	1510	1421	3.40
19	A	1442	1356	6.65
20	A	1429	1345	7.06
21	A	1429	1344	4.78
22	A	1420	1336	2.64
23	A	1411	1327	1.54
24	A	1386	1303	0.04
25	A	1342	1262	4.14
26	A	1333	1254	8.08
27	A	1307	1230	2.27
28	A	1288	1211	21.25
29	A	1263	1188	2.07
30	A	1225	1152	5.22
31	A	1197	1126	75.17
32	A	1158	1089	19.20
33	A	1148	1080	16.47
34	A	1076	1012	9.51
35	A	1052	989	5.10
36	A	1038	976	15.67
37	A	1006	946	10.83
38	A	925	870	0.67
39	A	921	867	3.33
40	A	880	827	2.47
41	A	848	798	4.02
42	A	832	782	7.82
43	A	777	731	1.52
44	A	567	533	6.52
45	A	512	482	2.06
46	A	422	397	1.71
47	A	359	338	0.65
48	A	326	306	0.12
49	A	271	255	2.73
50	A	196	184	2.84
51	A	157	148	3.05

Unscaled Zero Point Vibrational Energy (zpe) 39339.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 37002.3 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 MP2/6-31+G**

A	B	C
0.11183	0.10070	0.06101

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.764	-1.202	-0.505
C2	-1.698	-0.231	-0.034
C3	-1.072	1.088	0.421
C4	0.159	1.506	-0.389
C5	1.452	0.862	0.122
C6	1.560	-0.647	-0.096
C7	0.348	-1.446	0.361
H8	-2.351	-0.060	-0.890
H9	-2.305	-0.658	0.775
H10	-1.851	1.853	0.354
H11	-0.793	1.033	1.477
H12	0.011	1.268	-1.446
H13	0.273	2.591	-0.319
H14	2.309	1.343	-0.359
H15	1.538	1.078	1.193
H16	1.695	-0.859	-1.160
H17	2.448	-1.024	0.422
H18	0.085	-1.227	1.403
H19	0.557	-2.515	0.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4273	2.4896	2.8638	3.0928	2.4243	1.4305	1.9930	2.0758	3.3550	2.9876	2.7552	3.9368	3.9927	3.6585	2.5681	3.3483	2.0884	2.0246
C2	1.4273		1.5299	2.5681	3.3384	3.2853	2.4125	1.0903	1.0976	2.1261	2.1684	2.6770	3.4542	4.3173	3.7009	3.6301	4.2462	2.4974	3.2260
C3	2.4896	1.5299		1.5319	2.5518	3.1944	2.9058	2.1623	2.1665	1.0939	1.0936	2.1664	2.1481	3.4785	2.7220	3.7347	4.1051	2.7680	3.9566
C4	2.8638	2.5681	1.5319		1.5324	2.5851	3.0520	3.0012	3.4799	2.1709	2.1479	1.0938	1.0930	2.1557	2.1418	2.9236	3.5066	3.2687	4.0972
C5	3.0928	3.3384	2.5518	1.5324		1.5281	2.5696	4.0424	4.1049	3.4563	2.6281	2.1683	2.1392	1.0936	1.0958	2.1596	2.1532	2.8054	3.4973
C6	2.4243	3.2853	3.1944	2.5851	1.5281		1.5220	4.0340	3.9618	4.2528	3.2915	2.8087	3.4915	2.1421	2.1535	1.0933	1.0951	2.1811	2.1549
C7	1.4305	2.4125	2.9058	3.0520	2.5696	1.5220		3.2823	2.7985	3.9652	2.9488	3.2785	4.0949	3.4843	2.9124	2.1148	2.1432	1.0967	1.0914
H8	1.9930	1.0903	2.1623	3.0012	4.0424	4.0340	3.2823		1.7702	2.3370	3.0378	2.7669	3.7736	4.8955	4.5569	4.1334	5.0681	3.5435	3.9844
H9	2.0758	1.0976	2.1665	3.4799	4.1049	3.9618	2.7985	1.7702		2.5864	2.3741	3.7430	4.2891	5.1547	4.2377	4.4481	4.7803	2.5358	3.4464
H10	3.3550	2.1261	1.0939	2.1709	3.4563	4.2528	3.9652	2.3370	2.5864		1.7471	2.6556	2.3466	4.2506	3.5763	4.7142	5.1733	3.7862	4.9886
H11	2.9876	2.1684	1.0936	2.1479	2.6281	3.2915	2.9488	3.0378	2.3741	1.7471		3.0413	2.6058	3.6174	2.3492	4.0897	3.9812	2.4257	3.9781
H12	2.7552	2.6770	2.1664	1.0938	2.1683	2.8087	3.2785	2.7669	3.7430	2.6556	3.0413		1.7573	2.5429	3.0551	2.7281	3.8316	3.7879	4.1977
H13	3.9368	3.4542	2.1481	1.0930	2.1392	3.4915	4.0949	3.7736	4.2891	2.3466	2.6058	1.7573		2.3882	2.4853	3.8253	4.2834	4.1924	5.1499
H14	3.9927	4.3173	3.4785	2.1557	1.0936	2.1421	3.4843	4.8955	5.1547	4.2506	3.6174	2.5429	2.3882		1.7521	2.4224	2.4958	3.8273	4.2860
H15	3.6585	3.7009	2.7220	2.1418	1.0958	2.1535	2.9124	4.5569	4.2377	3.5763	2.3492	3.0551	2.4853	1.7521		3.0518	2.4167	2.7328	3.8330
H16	2.5681	3.6301	3.7347	2.9236	2.1596	1.0933	2.1148	4.1334	4.4481	4.7142	4.0897	2.7281	3.8253	2.4224	3.0518		1.7596	3.0487	2.4769
H17	3.3483	4.2462	4.1051	3.5066	2.1532	1.0951	2.1432	5.0681	4.7803	5.1733	3.9812	3.8316	4.2834	2.4958	2.4167	1.7596		2.5666	2.4122
H18	2.0884	2.4974	2.7680	3.2687	2.8054	2.1811	1.0967	3.5435	2.5358	3.7862	2.4257	3.7879	4.1924	3.8273	2.7328	3.0487	2.5666		1.7675
H19	2.0246	3.2260	3.9566	4.0972	3.4973	2.1549	1.0914	3.9844	3.4464	4.9886	3.9781	4.1977	5.1499	4.2860	3.8330	2.4769	2.4122	1.7675

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.637	O1	C2	H8	103.868
O1	C2	H9	109.911	O1	C7	C6	110.353
O1	C7	H18	110.762	O1	C7	H19	106.012
C2	O1	C7	115.172	C2	C3	C4	114.017
C2	C3	H10	107.078	C2	C3	H11	110.376
C3	C2	H8	110.087	C3	C2	H9	109.994
C3	C4	C5	112.768	C3	C4	H12	110.074
C3	C4	H13	108.691	C4	C3	H10	110.430
C4	C3	H11	108.636	C4	C5	C6	115.278
C4	C5	H14	109.215	C4	C5	H15	108.011
C5	C4	H12	110.187	C5	C4	H13	107.969
C5	C6	C7	114.806	C5	C6	H16	109.834
C5	C6	H17	109.227	C6	C5	H14	108.454
C6	C5	H15	109.210	C6	C7	H18	111.770
C6	C7	H19	109.994	C7	C6	H16	106.780
C7	C6	H17	108.857	H8	C2	H9	108.013
H10	C3	H11	106.006	H12	C4	H13	106.949
H14	C5	H15	106.308	H16	C6	H17	107.042
H18	C7	H19	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)