CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-310.118456
Energy at 298.15K
HF Energy	-309.063790
Nuclear repulsion energy	335.042134

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2994	72.25
2	A	3145	2989	37.10
3	A	3141	2985	9.50
4	A	3130	2974	29.96
5	A	3128	2973	34.35
6	A	3125	2970	30.54
7	A	3085	2932	17.27
8	A	3081	2928	30.10
9	A	3079	2926	31.05
10	A	3066	2914	22.21
11	A	3051	2900	41.20
12	A	3031	2881	72.96
13	A	1509	1434	5.05
14	A	1498	1424	1.97
15	A	1486	1412	5.08
16	A	1481	1407	5.85
17	A	1475	1402	4.60
18	A	1463	1390	2.35
19	A	1422	1352	5.74
20	A	1407	1337	12.02
21	A	1406	1336	3.78
22	A	1393	1324	3.58
23	A	1383	1314	0.56
24	A	1356	1289	0.55
25	A	1330	1264	3.10
26	A	1319	1253	14.54
27	A	1293	1229	1.85
28	A	1274	1210	26.16
29	A	1246	1184	2.97
30	A	1211	1151	12.58
31	A	1195	1135	80.38
32	A	1149	1092	2.44
33	A	1139	1083	12.45
34	A	1070	1017	9.29
35	A	1044	992	11.27
36	A	1037	985	6.32
37	A	995	946	7.58
38	A	919	874	3.83
39	A	913	868	0.30
40	A	878	834	1.82
41	A	842	800	3.90
42	A	825	784	5.71
43	A	774	736	0.86
44	A	568	540	5.22
45	A	505	480	2.25
46	A	422	401	1.55
47	A	361	343	0.58
48	A	326	310	0.08
49	A	268	254	2.20
50	A	198	188	2.30
51	A	156	149	2.05

Unscaled Zero Point Vibrational Energy (zpe) 38872.8 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 36944.7 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/cc-pVDZ

A	B	C
0.11151	0.10054	0.06098

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.766	-1.190	-0.515
C2	-1.692	-0.234	-0.027
C3	-1.070	1.098	0.418
C4	0.169	1.506	-0.394
C5	1.459	0.854	0.126
C6	1.558	-0.659	-0.090
C7	0.329	-1.447	0.356
H8	-2.374	-0.058	-0.875
H9	-2.295	-0.659	0.802
H10	-1.856	1.870	0.340
H11	-0.791	1.058	1.486
H12	0.020	1.262	-1.461
H13	0.289	2.602	-0.331
H14	2.331	1.336	-0.351
H15	1.540	1.074	1.208
H16	1.697	-0.874	-1.165
H17	2.450	-1.048	0.435
H18	0.066	-1.226	1.410
H19	0.538	-2.528	0.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4176	2.4893	2.8562	3.0886	2.4214	1.4227	1.9988	2.0866	3.3585	3.0100	2.7434	3.9399	3.9995	3.6618	2.5668	3.3560	2.0974	2.0354
C2	1.4176		1.5358	2.5739	3.3370	3.2783	2.3881	1.1019	1.1099	2.1415	2.1845	2.6884	3.4725	4.3303	3.6985	3.6318	4.2462	2.4779	3.2156
C3	2.4893	1.5358		1.5360	2.5571	3.2016	2.9047	2.1699	2.1764	1.1043	1.1048	2.1787	2.1609	3.4945	2.7265	3.7480	4.1222	2.7701	3.9688
C4	2.8562	2.5739	1.5360		1.5365	2.5908	3.0517	3.0239	3.4914	2.1837	2.1578	1.1049	1.1037	2.1694	2.1525	2.9320	3.5237	3.2755	4.1093
C5	3.0886	3.3370	2.5571	1.5365		1.5319	2.5743	4.0651	4.1036	3.4733	2.6369	2.1808	2.1519	1.1043	1.1069	2.1699	2.1671	2.8133	3.5096
C6	2.4214	3.2783	3.2016	2.5908	1.5319		1.5269	4.0542	3.9548	4.2700	3.3093	2.8172	3.5072	2.1552	2.1653	1.1045	1.1055	2.1901	2.1633
C7	1.4227	2.3881	2.9047	3.0517	2.5743	1.5269		3.2786	2.7755	3.9717	2.9679	3.2772	4.1070	3.5005	2.9236	2.1246	2.1596	1.1083	1.1032
H8	1.9988	1.1019	2.1699	3.0239	4.0651	4.0542	3.2786		1.7828	2.3369	3.0540	2.7965	3.8032	4.9349	4.5755	4.1621	5.0953	3.5406	3.9927
H9	2.0866	1.1099	2.1764	3.4914	4.1036	3.9548	2.7755	1.7828		2.6081	2.3835	3.7650	4.3123	5.1679	4.2276	4.4553	4.7747	2.5030	3.4323
H10	3.3585	2.1415	1.1043	2.1837	3.4733	4.2700	3.9717	2.3369	2.6081		1.7623	2.6709	2.3638	4.2766	3.5938	4.7344	5.2019	3.7973	5.0076
H11	3.0100	2.1845	1.1048	2.1578	2.6369	3.3093	2.9679	3.0540	2.3835	1.7623		3.0639	2.6174	3.6327	2.3471	4.1171	4.0055	2.4407	4.0074
H12	2.7434	2.6884	2.1787	1.1049	2.1808	2.8172	3.2772	2.7965	3.7650	2.6709	3.0639		1.7731	2.5646	3.0772	2.7319	3.8517	3.7995	4.2083
H13	3.9399	3.4725	2.1609	1.1037	2.1519	3.5072	4.1070	3.8032	4.3123	2.3638	2.6174	1.7731		2.4022	2.5032	3.8414	4.3099	4.2107	5.1737
H14	3.9995	4.3303	3.4945	2.1694	1.1043	2.1552	3.5005	4.9349	5.1679	4.2766	3.6327	2.5646	2.4022		1.7676	2.4385	2.5130	3.8458	4.3080
H15	3.6618	3.6985	2.7265	2.1525	1.1069	2.1653	2.9236	4.5755	4.2276	3.5938	2.3471	3.0772	2.5032	1.7676		3.0736	2.4350	2.7386	3.8496
H16	2.5668	3.6318	3.7480	2.9320	2.1699	1.1045	2.1246	4.1621	4.4553	4.7344	4.1171	2.7319	3.8414	2.4385	3.0736		1.7761	3.0678	2.4901
H17	3.3560	4.2462	4.1222	3.5237	2.1671	1.1055	2.1596	5.0953	4.7747	5.2019	4.0055	3.8517	4.3099	2.5130	2.4350	1.7761		2.5814	2.4219
H18	2.0974	2.4779	2.7701	3.2755	2.8133	2.1901	1.1083	3.5406	2.5030	3.7973	2.4407	3.7995	4.2107	3.8458	2.7386	3.0678	2.5814		1.7807
H19	2.0354	3.2156	3.9688	4.1093	3.5096	2.1633	1.1032	3.9927	3.4323	5.0076	4.0074	4.2083	5.1737	4.3080	3.8496	2.4901	2.4219	1.7807

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.823	O1	C2	H8	104.295
O1	C2	H9	110.697	O1	C7	C6	110.307
O1	C7	H18	111.329	O1	C7	H19	106.699
C2	O1	C7	114.449	C2	C3	C4	113.835
C2	C3	H10	107.288	C2	C3	H11	110.576
C3	C2	H8	109.605	C3	C2	H9	109.639
C3	C4	C5	112.660	C3	C4	H12	110.098
C3	C4	H13	108.785	C4	C3	H10	110.530
C4	C3	H11	108.487	C4	C5	C6	115.207
C4	C5	H14	109.378	C4	C5	H15	107.926
C5	C4	H12	110.232	C5	C4	H13	108.065
C5	C6	C7	114.623	C5	C6	H16	109.725
C5	C6	H17	109.444	C6	C5	H14	108.594
C6	C5	H15	109.218	C6	C7	H18	111.441
C6	C7	H19	109.629	C7	C6	H16	106.585
C7	C6	H17	109.200	H8	C2	H9	107.422
H10	C3	H11	105.832	H12	C4	H13	106.797
H14	C5	H15	106.139	H16	C6	H17	106.966
H18	C7	H19	107.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)