CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-307.998547
Energy at 298.15K
HF Energy	-307.333726
Nuclear repulsion energy	331.713928

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2991	72.82
2	A	3139	2986	13.39
3	A	3136	2983	8.86
4	A	3120	2968	43.15
5	A	3114	2962	16.43
6	A	3105	2954	26.77
7	A	3084	2934	20.67
8	A	3078	2928	21.67
9	A	3075	2926	25.45
10	A	3061	2912	16.03
11	A	3055	2906	29.66
12	A	3041	2893	56.71
13	A	1603	1525	10.68
14	A	1591	1514	2.06
15	A	1584	1507	0.90
16	A	1582	1505	4.41
17	A	1579	1502	2.69
18	A	1570	1493	3.99
19	A	1463	1392	0.57
20	A	1446	1375	3.61
21	A	1442	1372	0.53
22	A	1427	1357	1.49
23	A	1423	1354	3.03
24	A	1421	1352	10.86
25	A	1366	1299	1.81
26	A	1359	1293	0.54
27	A	1322	1257	0.23
28	A	1302	1239	8.24
29	A	1276	1214	0.99
30	A	1255	1194	2.73
31	A	1178	1121	21.36
32	A	1126	1071	47.11
33	A	1114	1059	7.18
34	A	1086	1033	2.68
35	A	1043	992	10.56
36	A	1016	967	19.79
37	A	990	942	9.20
38	A	932	887	1.41
39	A	905	860	3.90
40	A	854	813	2.12
41	A	845	804	0.46
42	A	809	770	5.48
43	A	754	717	2.45
44	A	565	538	5.67
45	A	513	488	3.63
46	A	418	397	2.01
47	A	362	344	1.55
48	A	324	309	0.18
49	A	267	254	4.11
50	A	198	188	4.31
51	A	140	133	2.51

Unscaled Zero Point Vibrational Energy (zpe) 39299.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 37385.1 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 MP2/3-21G*

A	B	C
0.10972	0.09792	0.05999

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.620	-1.263	-0.548
C2	-1.691	-0.416	-0.005
C3	-1.213	0.994	0.432
C4	-0.017	1.498	-0.422
C5	1.354	1.020	0.138
C6	1.655	-0.482	-0.088
C7	0.526	-1.419	0.373
H8	-2.394	-0.326	-0.839
H9	-2.202	-0.916	0.831
H10	-2.064	1.682	0.342
H11	-0.914	0.988	1.487
H12	-0.131	1.162	-1.459
H13	-0.019	2.595	-0.418
H14	2.157	1.607	-0.328
H15	1.378	1.237	1.216
H16	1.798	-0.666	-1.159
H17	2.586	-0.748	0.431
H18	0.241	-1.217	1.416
H19	0.843	-2.465	0.295

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4698	2.5305	2.8283	3.0948	2.4492	1.4788	2.0270	2.1271	3.3987	3.0491	2.6357	3.9068	3.9993	3.6539	2.5646	3.3919	2.1445	2.0726
C2	1.4698		1.5508	2.5763	3.3695	3.3482	2.4633	1.0941	1.1004	2.1588	2.1917	2.6522	3.4687	4.3591	3.6932	3.6837	4.3127	2.5285	3.2729
C3	2.5305	1.5508		1.5537	2.5840	3.2675	2.9753	2.1791	2.1872	1.0982	1.0975	2.1846	2.1710	3.5086	2.7179	3.7885	4.1798	2.8232	4.0262
C4	2.8283	2.5763	1.5537		1.5558	2.6129	3.0720	3.0243	3.4886	2.1929	2.1699	1.0958	1.0978	2.1784	2.1666	2.9186	3.5423	3.2884	4.1181
C5	3.0948	3.3695	2.5840	1.5558		1.5486	2.5870	4.0998	4.1075	3.4875	2.6386	2.1852	2.1623	1.0984	1.0995	2.1729	2.1751	2.8067	3.5263
C6	2.4492	3.3482	3.2675	2.6129	1.5486		1.5384	4.1210	3.9886	4.3247	3.3528	2.7882	3.5190	2.1619	2.1752	1.0961	1.0986	2.1913	2.1774
C7	1.4788	2.4633	2.9753	3.0720	2.5870	1.5384		3.3453	2.8113	4.0412	3.0186	3.2330	4.1283	3.5088	2.9143	2.1292	2.1678	1.0995	1.0955
H8	2.0270	1.0941	2.1791	3.0243	4.0998	4.1210	3.3453		1.7823	2.3528	3.0546	2.7773	3.7878	4.9699	4.5702	4.2177	5.1568	3.5803	4.0420
H9	2.1271	1.1004	2.1872	3.4886	4.1075	3.9886	2.8113	1.7823		2.6476	2.3911	3.7214	4.3191	5.1678	4.1948	4.4746	4.8077	2.5291	3.4575
H10	3.3987	2.1588	1.0982	2.1929	3.4875	4.3247	4.0412	2.3528	2.6476		1.7654	2.6926	2.3651	4.2744	3.5786	4.7628	5.2479	3.8563	5.0649
H11	3.0491	2.1917	1.0975	2.1699	2.6386	3.3528	3.0186	3.0546	2.3911	1.7654		3.0531	2.6480	3.6201	2.3205	4.1342	4.0471	2.4904	4.0539
H12	2.6357	2.6522	2.1846	1.0958	2.1852	2.7882	3.2330	2.7773	3.7214	2.6926	3.0531		1.7751	2.5905	3.0716	2.6746	3.8217	3.7497	4.1450
H13	3.9068	3.4687	2.1710	1.0978	2.1623	3.5190	4.1283	3.7878	4.3191	2.3651	2.6480	1.7751		2.3914	2.5424	3.8062	4.3229	4.2386	5.1829
H14	3.9993	4.3591	3.5086	2.1784	1.0984	2.1619	3.5088	4.9699	5.1678	4.2744	3.6201	2.5905	2.3914		1.7685	2.4463	2.5115	3.8327	4.3245
H15	3.6539	3.6932	2.7179	2.1666	1.0995	2.1752	2.9143	4.5702	4.1948	3.5786	2.3205	3.0716	2.5424	1.7685		3.0718	2.4528	2.7125	3.8527
H16	2.5646	3.6837	3.7885	2.9186	2.1729	1.0961	2.1292	4.2177	4.4746	4.7628	4.1342	2.6746	3.8062	2.4463	3.0718		1.7767	3.0591	2.5031
H17	3.3919	4.3127	4.1798	3.5423	2.1751	1.0986	2.1678	5.1568	4.8077	5.2479	4.0471	3.8217	4.3229	2.5115	2.4528	1.7767		2.5869	2.4515
H18	2.1445	2.5285	2.8232	3.2884	2.8067	2.1913	1.0995	3.5803	2.5291	3.8563	2.4904	3.7497	4.2386	3.8327	2.7125	3.0591	2.5869		1.7821
H19	2.0726	3.2729	4.0262	4.1181	3.5263	2.1774	1.0955	4.0420	3.4575	5.0649	4.0539	4.1450	5.1829	4.3245	3.8527	2.5031	2.4515	1.7821

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.780	O1	C2	H8	103.510
O1	C2	H9	110.889	O1	C7	C6	108.516
O1	C7	H18	111.710	O1	C7	H19	106.293
C2	O1	C7	113.318	C2	C3	C4	112.169
C2	C3	H10	107.943	C2	C3	H11	110.537
C3	C2	H8	109.744	C3	C2	H9	110.018
C3	C4	C5	112.407	C3	C4	H12	109.878
C3	C4	H13	108.713	C4	C3	H10	110.392
C4	C3	H11	108.640	C4	C5	C6	114.635
C4	C5	H14	109.097	C4	C5	H15	108.131
C5	C4	H12	109.780	C5	C4	H13	107.902
C5	C6	C7	113.865	C5	C6	H16	109.294
C5	C6	H17	109.321	C6	C5	H14	108.312
C6	C5	H15	109.274	C6	C7	H18	111.256
C6	C7	H19	110.390	C7	C6	H16	106.637
C7	C6	H17	109.454	H8	C2	H9	108.615
H10	C3	H11	107.037	H12	C4	H13	108.040
H14	C5	H15	107.140	H16	C6	H17	108.096
H18	C7	H19	108.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)