CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-56.044272
Energy at 298.15K
HF Energy	-55.448079
Nuclear repulsion energy	182.673797

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3030	80.91
2	A	3124	3019	66.78
3	A	3112	3007	91.36
4	A	3107	3002	40.76
5	A	3093	2988	40.43
6	A	3085	2981	50.21
7	A	3041	2939	34.66
8	A	3034	2932	103.63
9	A	3031	2928	120.53
10	A	3025	2923	14.72
11	A	3019	2917	52.84
12	A	3015	2914	35.65
13	A	1536	1484	10.20
14	A	1523	1471	1.62
15	A	1518	1467	3.29
16	A	1513	1462	4.03
17	A	1511	1460	3.29
18	A	1495	1445	4.73
19	A	1422	1374	2.24
20	A	1417	1370	0.54
21	A	1412	1365	4.90
22	A	1403	1356	1.91
23	A	1400	1353	0.43
24	A	1380	1334	7.87
25	A	1313	1269	3.46
26	A	1308	1264	0.56
27	A	1279	1236	0.69
28	A	1256	1214	9.02
29	A	1240	1198	1.14
30	A	1206	1165	3.26
31	A	1162	1123	17.97
32	A	1134	1096	6.62
33	A	1103	1066	36.36
34	A	1051	1015	7.67
35	A	1042	1007	15.24
36	A	998	965	10.95
37	A	979	946	29.74
38	A	906	876	1.24
39	A	892	862	2.81
40	A	843	815	1.07
41	A	831	803	1.40
42	A	790	764	9.45
43	A	736	712	2.99
44	A	543	524	7.58
45	A	496	479	2.71
46	A	399	386	2.31
47	A	342	331	1.17
48	A	307	297	0.27
49	A	260	252	4.59
50	A	183	177	3.34
51	A	137	133	5.32

Unscaled Zero Point Vibrational Energy (zpe) 38544.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 37245.1 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/CEP-31G

A	B	C
0.10552	0.09454	0.05742

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.752	-1.271	-0.515
C2	-1.759	-0.278	-0.035
C3	-1.139	1.089	0.438
C4	0.112	1.546	-0.406
C5	1.464	0.934	0.130
C6	1.632	-0.612	-0.111
C7	0.427	-1.479	0.385
H8	-2.402	-0.129	-0.925
H9	-2.362	-0.736	0.783
H10	-1.947	1.854	0.364
H11	-0.846	1.029	1.510
H12	-0.031	1.274	-1.475
H13	0.193	2.655	-0.341
H14	2.316	1.457	-0.365
H15	1.535	1.147	1.224
H16	1.749	-0.811	-1.200
H17	2.560	-0.960	0.404
H18	0.157	-1.252	1.442
H19	0.663	-2.559	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		1.4936	2.5740	2.9482	3.1917	2.5061	1.4975	2.0481	2.1367	3.4594	3.0660	2.8137	4.0419	4.1074	3.7547	2.6331	3.4506	2.1574	2.0780
C2	1.4936		1.5732	2.6388	3.4473	3.4083	2.5291	1.1080	1.1152	2.1773	2.2201	2.7326	3.5363	4.4405	3.8032	3.7341	4.3942	2.6076	3.3434
C3	2.5740	1.5732		1.5768	2.6264	3.2976	3.0079	2.2214	2.2232	1.1152	1.1136	2.2186	2.1988	3.5659	2.7882	3.8250	4.2288	2.8580	4.0711
C4	2.9482	2.6388	1.5768		1.5779	2.6556	3.1416	3.0652	3.5693	2.2196	2.2039	1.1128	1.1143	2.2056	2.1996	2.9770	3.5954	3.3533	4.2006
C5	3.1917	3.4473	2.6264	1.5779		1.5732	2.6380	4.1461	4.2255	3.5410	2.6934	2.2198	2.1913	1.1148	1.1165	2.2117	2.2051	2.8654	3.5874
C6	2.5061	3.4083	3.2976	2.6556	1.5732		1.5649	4.1435	4.0950	4.3723	3.3860	2.8603	3.5775	2.1932	2.2099	1.1126	1.1168	2.2360	2.2130
C7	1.4975	2.5291	3.0079	3.1416	2.6380	1.5649		3.3970	2.9138	4.0920	3.0292	3.3532	4.2034	3.5697	2.9704	2.1685	2.1947	1.1145	1.1095
H8	2.0481	1.1080	2.2214	3.0652	4.1461	4.1435	3.3970		1.8135	2.4088	3.1133	2.8093	3.8505	5.0083	4.6631	4.2152	5.2033	3.6619	4.0973
H9	2.1367	1.1152	2.2232	3.5693	4.2255	4.0950	2.9138	1.8135		2.6564	2.4371	3.8176	4.3920	5.2919	4.3503	4.5647	4.9414	2.6539	3.5653
H10	3.4594	2.1773	1.1152	2.2196	3.5410	4.3723	4.0920	2.4088	2.6564		1.7909	2.7185	2.3909	4.3425	3.6557	4.8172	5.3135	3.9036	5.1276
H11	3.0660	2.2201	1.1136	2.2039	2.6934	3.3860	3.0292	3.1133	2.4371	1.7909		3.1047	2.6744	3.7010	2.4017	4.1790	4.0967	2.4929	4.0774
H12	2.8137	2.7326	2.2186	1.1128	2.2198	2.8603	3.3532	2.8093	3.8176	2.7185	3.1047		1.8014	2.6023	3.1227	2.7548	3.9030	3.8634	4.2790
H13	4.0419	3.5363	2.1988	1.1143	2.1913	3.5775	4.2034	3.8505	4.3920	2.3909	2.6744	1.8014		2.4379	2.5543	3.8951	4.3851	4.2952	5.2740
H14	4.1074	4.4405	3.5659	2.2056	1.1148	2.1932	3.5697	5.0083	5.2919	4.3425	3.7010	2.6023	2.4379		1.7965	2.4818	2.5480	3.9069	4.3925
H15	3.7547	3.8032	2.7882	2.1996	1.1165	2.2099	2.9704	4.6631	4.3503	3.6557	2.4017	3.1227	2.5543	1.7965		3.1224	2.4822	2.7757	3.9184
H16	2.6331	3.7341	3.8250	2.9770	2.2117	1.1126	2.1685	4.2152	4.5647	4.8172	4.1790	2.7548	3.8951	2.4818	3.1224		1.8031	3.1157	2.5443
H17	3.4506	4.3942	4.2288	3.5954	2.2051	1.1168	2.1947	5.2033	4.9414	5.3135	4.0967	3.9030	4.3851	2.5480	2.4822	1.8031		2.6340	2.4831
H18	2.1574	2.6076	2.8580	3.3533	2.8654	2.2360	1.1145	3.6619	2.6539	3.9036	2.4929	3.8634	4.2952	3.9069	2.7757	3.1157	2.6340		1.8101
H19	2.0780	3.3434	4.0711	4.2006	3.5874	2.2130	1.1095	4.0973	3.5653	5.1276	4.0774	4.2790	5.2740	4.3925	3.9184	2.5443	2.4831	1.8101

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.118	O1	C2	H8	102.855
O1	C2	H9	109.118	O1	C7	C6	109.820
O1	C7	H18	110.522	O1	C7	H19	104.730
C2	O1	C7	115.469	C2	C3	C4	113.798
C2	C3	H10	106.933	C2	C3	H11	110.275
C3	C2	H8	110.699	C3	C2	H9	110.423
C3	C4	C5	112.717	C3	C4	H12	109.954
C3	C4	H13	108.359	C4	C3	H10	109.891
C4	C3	H11	108.783	C4	C5	C6	114.864
C4	C5	H14	108.775	C4	C5	H15	108.228
C5	C4	H12	109.969	C5	C4	H13	107.724
C5	C6	C7	114.416	C5	C6	H16	109.681
C5	C6	H17	108.935	C6	C5	H14	108.143
C6	C5	H15	109.319	C6	C7	H18	112.040
C6	C7	H19	110.522	C7	C6	H16	106.960
C7	C6	H17	108.698	H8	C2	H9	109.324
H10	C3	H11	106.933	H12	C4	H13	107.969
H14	C5	H15	107.257	H16	C6	H17	107.957
H18	C7	H19	108.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)