CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-308.010511
Energy at 298.15K
HF Energy	-307.333805
Nuclear repulsion energy	331.787547

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2981	72.40
2	A	3139	2976	13.42
3	A	3137	2974	8.89
4	A	3121	2958	42.94
5	A	3115	2953	16.38
6	A	3106	2944	26.68
7	A	3085	2924	20.59
8	A	3079	2919	21.56
9	A	3076	2916	25.34
10	A	3061	2902	16.03
11	A	3055	2896	29.59
12	A	3042	2884	56.73
13	A	1603	1519	10.75
14	A	1591	1508	2.05
15	A	1584	1502	0.93
16	A	1582	1499	4.45
17	A	1579	1497	2.69
18	A	1570	1488	4.01
19	A	1464	1388	0.56
20	A	1446	1371	3.59
21	A	1442	1367	0.54
22	A	1427	1353	1.56
23	A	1423	1349	3.45
24	A	1421	1347	10.33
25	A	1366	1295	1.83
26	A	1359	1288	0.53
27	A	1322	1253	0.23
28	A	1302	1234	8.30
29	A	1276	1210	0.99
30	A	1255	1190	2.74
31	A	1178	1117	21.64
32	A	1127	1068	47.15
33	A	1114	1056	7.05
34	A	1086	1029	2.68
35	A	1044	989	10.61
36	A	1016	964	19.52
37	A	991	939	9.16
38	A	932	884	1.41
39	A	905	858	3.91
40	A	854	810	2.11
41	A	845	801	0.48
42	A	809	767	5.49
43	A	754	715	2.45
44	A	565	536	5.67
45	A	513	487	3.63
46	A	418	396	2.01
47	A	362	343	1.55
48	A	324	308	0.18
49	A	267	253	4.10
50	A	198	188	4.31
51	A	140	133	2.52

Unscaled Zero Point Vibrational Energy (zpe) 39305.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 37261.9 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/3-21G*

A	B	C
0.10978	0.09796	0.06002

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.620	-1.262	-0.548
C2	-1.691	-0.415	-0.005
C3	-1.213	0.994	0.432
C4	-0.017	1.497	-0.422
C5	1.354	1.020	0.138
C6	1.655	-0.482	-0.088
C7	0.525	-1.419	0.373
H8	-2.393	-0.324	-0.840
H9	-2.202	-0.915	0.831
H10	-2.063	1.683	0.343
H11	-0.913	0.988	1.487
H12	-0.131	1.162	-1.459
H13	-0.018	2.595	-0.418
H14	2.157	1.606	-0.328
H15	1.378	1.237	1.215
H16	1.797	-0.666	-1.159
H17	2.586	-0.748	0.431
H18	0.240	-1.217	1.416
H19	0.842	-2.465	0.296

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4694	2.5298	2.8277	3.0941	2.4485	1.4784	2.0267	2.1267	3.3981	3.0480	2.6351	3.9060	3.9985	3.6531	2.5637	3.3912	2.1440	2.0723
C2	1.4694		1.5504	2.5756	3.3689	3.3475	2.4628	1.0940	1.1002	2.1584	2.1913	2.6514	3.4679	4.3583	3.6926	3.6827	4.3120	2.5281	3.2723
C3	2.5298	1.5504		1.5533	2.5834	3.2665	2.9743	2.1787	2.1868	1.0980	1.0973	2.1842	2.1707	3.5079	2.7172	3.7874	4.1788	2.8219	4.0250
C4	2.8277	2.5756	1.5533		1.5554	2.6122	3.0712	3.0232	3.4880	2.1926	2.1695	1.0957	1.0976	2.1780	2.1662	2.9179	3.5416	3.2874	4.1172
C5	3.0941	3.3689	2.5834	1.5554		1.5482	2.5864	4.0987	4.1071	3.4867	2.6379	2.1848	2.1619	1.0983	1.0994	2.1725	2.1747	2.8059	3.5256
C6	2.4485	3.3475	3.2665	2.6122	1.5482		1.5381	4.1200	3.9882	4.3237	3.3516	2.7876	3.5183	2.1615	2.1747	1.0960	1.0985	2.1910	2.1770
C7	1.4784	2.4628	2.9743	3.0712	2.5864	1.5381		3.3447	2.8111	4.0400	3.0170	3.2322	4.1274	3.5081	2.9135	2.1288	2.1675	1.0994	1.0953
H8	2.0267	1.0940	2.1787	3.0232	4.0987	4.1200	3.3447		1.7820	2.3526	3.0542	2.7760	3.7865	4.9687	4.5692	4.2162	5.1558	3.5798	4.0415
H9	2.1267	1.1002	2.1868	3.4880	4.1071	3.9882	2.8111	1.7820		2.6468	2.3909	3.7205	4.3184	5.1673	4.1945	4.4738	4.8074	2.5293	3.4571
H10	3.3981	2.1584	1.0980	2.1926	3.4867	4.3237	4.0400	2.3526	2.6468		1.7651	2.6924	2.3647	4.2736	3.5776	4.7617	5.2468	3.8548	5.0637
H11	3.0480	2.1913	1.0973	2.1695	2.6379	3.3516	3.0170	3.0542	2.3909	1.7651		3.0526	2.6479	3.6193	2.3197	4.1329	4.0458	2.4886	4.0521
H12	2.6351	2.6514	2.1842	1.0957	2.1848	2.7876	3.2322	2.7760	3.7205	2.6924	3.0526		1.7748	2.5902	3.0711	2.6738	3.8209	3.7488	4.1443
H13	3.9060	3.4679	2.1707	1.0976	2.1619	3.5183	4.1274	3.7865	4.3184	2.3647	2.6479	1.7748		2.3911	2.5421	3.8054	4.3222	4.2374	5.1819
H14	3.9985	4.3583	3.5079	2.1780	1.0983	2.1615	3.5081	4.9687	5.1673	4.2736	3.6193	2.5902	2.3911		1.7682	2.4460	2.5110	3.8319	4.3237
H15	3.6531	3.6926	2.7172	2.1662	1.0994	2.1747	2.9135	4.5692	4.1945	3.5776	2.3197	3.0711	2.5421	1.7682		3.0713	2.4525	2.7115	3.8517
H16	2.5637	3.6827	3.7874	2.9179	2.1725	1.0960	2.1288	4.2162	4.4738	4.7617	4.1329	2.6738	3.8054	2.4460	3.0713		1.7764	3.0586	2.5028
H17	3.3912	4.3120	4.1788	3.5416	2.1747	1.0985	2.1675	5.1558	4.8074	5.2468	4.0458	3.8209	4.3222	2.5110	2.4525	1.7764		2.5866	2.4510
H18	2.1440	2.5281	2.8219	3.2874	2.8059	2.1910	1.0994	3.5798	2.5293	3.8548	2.4886	3.7488	4.2374	3.8319	2.7115	3.0586	2.5866		1.7818
H19	2.0723	3.2723	4.0250	4.1172	3.5256	2.1770	1.0953	4.0415	3.4571	5.0637	4.0521	4.1443	5.1819	4.3237	3.8517	2.5028	2.4510	1.7818

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.773	O1	C2	H8	103.521
O1	C2	H9	110.893	O1	C7	C6	108.513
O1	C7	H18	111.713	O1	C7	H19	106.302
C2	O1	C7	113.326	C2	C3	C4	112.162
C2	C3	H10	107.944	C2	C3	H11	110.538
C3	C2	H8	109.744	C3	C2	H9	110.019
C3	C4	C5	112.401	C3	C4	H12	109.878
C3	C4	H13	108.719	C4	C3	H10	110.399
C4	C3	H11	108.644	C4	C5	C6	114.631
C4	C5	H14	109.103	C4	C5	H15	108.130
C5	C4	H12	109.781	C5	C4	H13	107.906
C5	C6	C7	113.860	C5	C6	H16	109.296
C5	C6	H17	109.326	C6	C5	H14	108.317
C6	C5	H15	109.273	C6	C7	H18	111.254
C6	C7	H19	110.391	C7	C6	H16	106.632
C7	C6	H17	109.460	H8	C2	H9	108.609
H10	C3	H11	107.031	H12	C4	H13	108.035
H14	C5	H15	107.135	H16	C6	H17	108.093
H18	C7	H19	108.557

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)