CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-305.657274
Energy at 298.15K
HF Energy	-305.300074
Nuclear repulsion energy	328.335278

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3128	9.96
2	A	3515	3125	0.69
3	A	3513	3123	4.09
4	A	3507	3117	3.09
5	A	3468	3083	7.67
6	A	3466	3081	4.65
7	A	3404	3026	4.49
8	A	3401	3023	6.39
9	A	3400	3023	3.74
10	A	3396	3019	5.91
11	A	3352	2980	11.89
12	A	3338	2967	20.22
13	A	1732	1539	0.54
14	A	1724	1532	0.07
15	A	1711	1520	0.35
16	A	1708	1518	0.42
17	A	1704	1515	1.14
18	A	1700	1511	0.87
19	A	1585	1409	0.52
20	A	1574	1399	4.74
21	A	1564	1390	22.72
22	A	1561	1388	18.08
23	A	1546	1374	19.76
24	A	1510	1343	4.72
25	A	1444	1283	2.13
26	A	1438	1278	3.26
27	A	1415	1258	0.42
28	A	1387	1233	6.84
29	A	1366	1214	0.66
30	A	1326	1179	3.67
31	A	1310	1164	16.42
32	A	1241	1104	0.01
33	A	1232	1095	1.12
34	A	1156	1027	0.63
35	A	1149	1021	2.09
36	A	1124	999	1.70
37	A	1081	961	2.48
38	A	994	884	2.21
39	A	984	874	0.28
40	A	950	844	0.17
41	A	919	817	1.12
42	A	888	789	3.48
43	A	832	740	0.68
44	A	612	544	2.16
45	A	525	466	1.56
46	A	432	384	1.54
47	A	383	340	0.24
48	A	316	280	0.12
49	A	283	251	1.82
50	A	178	159	1.58
51	A	123	109	1.01

Unscaled Zero Point Vibrational Energy (zpe) 42990.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 38214.1 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=FULL/STO-3G

A	B	C
0.10685	0.09613	0.05838

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.902	-1.175	-0.552
C2	-1.731	-0.114	0.016
C3	-0.994	1.229	0.402
C4	0.307	1.508	-0.424
C5	1.556	0.759	0.150
C6	1.537	-0.785	-0.086
C7	0.205	-1.491	0.359
H8	-2.483	0.100	-0.774
H9	-2.287	-0.481	0.913
H10	-1.711	2.057	0.251
H11	-0.738	1.219	1.478
H12	0.152	1.228	-1.483
H13	0.512	2.595	-0.397
H14	2.471	1.173	-0.316
H15	1.624	0.965	1.236
H16	1.684	-0.993	-1.163
H17	2.382	-1.247	0.459
H18	-0.028	-1.253	1.420
H19	0.359	-2.592	0.292

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4610	2.5871	2.9450	3.2051	2.5128	1.4676	2.0431	2.1318	3.4268	3.1421	2.7834	4.0292	4.1159	3.7619	2.6630	3.4367	2.1584	2.0762
C2	1.4610		1.5795	2.6417	3.4037	3.3372	2.4003	1.1118	1.1168	2.1841	2.2131	2.7554	3.5417	4.4070	3.7293	3.7179	4.2890	2.4835	3.2534
C3	2.5871	1.5795		1.5661	2.6052	3.2706	2.9729	2.2075	2.2031	1.1062	1.1060	2.2056	2.1851	3.5389	2.7606	3.8150	4.1868	2.8512	4.0548
C4	2.9450	2.6417	1.5661		1.5653	2.6234	3.1013	3.1447	3.5311	2.1979	2.1890	1.1065	1.1068	2.1922	2.1873	2.9487	3.5598	3.3372	4.1622
C5	3.2051	3.4037	2.6052	1.5653		1.5621	2.6331	4.1955	4.1090	3.5172	2.6901	2.2044	2.1817	1.1069	1.1071	2.1932	2.1910	2.8587	3.5612
C6	2.5128	3.3372	3.2706	2.6234	1.5621		1.5717	4.1729	3.9633	4.3290	3.4109	2.8142	3.5455	2.1814	2.1946	1.1065	1.1069	2.2222	2.1897
C7	1.4676	2.4003	2.9729	3.1013	2.6331	1.5717		3.3227	2.7452	4.0343	3.0799	3.2844	4.1671	3.5619	2.9690	2.1796	2.1932	1.1130	1.1135
H8	2.0431	1.1118	2.2075	3.1447	4.1955	4.1729	3.3227		1.7952	2.3401	3.0605	2.9521	3.9166	5.0893	4.6536	4.3252	5.1965	3.5598	4.0573
H9	2.1318	1.1168	2.2031	3.5311	4.1090	3.9633	2.7452	1.7952		2.6852	2.3673	3.8215	4.3601	5.1843	4.1816	4.5095	4.7528	2.4399	3.4416
H10	3.4268	2.1841	1.1062	2.1979	3.5172	4.3290	4.0343	2.3401	2.6852		1.7765	2.6765	2.3777	4.3120	3.6455	4.7778	5.2645	3.8934	5.0896
H11	3.1421	2.2131	1.1060	2.1890	2.6901	3.4109	3.0799	3.0605	2.3673	1.7765		3.0914	2.6406	3.6764	2.3881	4.2106	4.1051	2.5722	4.1392
H12	2.7834	2.7554	2.2056	1.1065	2.2044	2.8142	3.2844	2.9521	3.8215	2.6765	3.0914		1.7831	2.5969	3.1032	2.7167	3.8559	3.8231	4.2169
H13	4.0292	3.5417	2.1851	1.1068	2.1817	3.5455	4.1671	3.9166	4.3601	2.3777	2.6406	1.7831		2.4218	2.5615	3.8513	4.3575	4.2900	5.2350
H14	4.1159	4.4070	3.5389	2.1922	1.1069	2.1814	3.5619	5.0893	5.1843	4.3120	3.6764	2.5969	2.4218		1.7799	2.4551	2.5421	3.8918	4.3592
H15	3.7619	3.7293	2.7606	2.1873	1.1071	2.1946	2.9690	4.6536	4.1816	3.6455	2.3881	3.1032	2.5615	1.7799		3.0968	2.4633	2.7717	3.8912
H16	2.6630	3.7179	3.8150	2.9487	2.1932	1.1065	2.1796	4.3252	4.5095	4.7778	4.2106	2.7167	3.8513	2.4551	3.0968		1.7840	3.1103	2.5353
H17	3.4367	4.2890	4.1868	3.5598	2.1910	1.1069	2.1932	5.1965	4.7528	5.2645	4.1051	3.8559	4.3575	2.5421	2.4633	1.7840		2.5952	2.4353
H18	2.1584	2.4835	2.8512	3.3372	2.8587	2.2222	1.1130	3.5598	2.4399	3.8934	2.5722	3.8231	4.2900	3.8918	2.7717	3.1103	2.5952		1.7938
H19	2.0762	3.2534	4.0548	4.1622	3.5612	2.1897	1.1135	4.0573	3.4416	5.0896	4.1392	4.2169	5.2350	4.3592	3.8912	2.5353	2.4353	1.7938

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.562	O1	C2	H8	104.320
O1	C2	H9	110.877	O1	C7	C6	111.492
O1	C7	H18	112.799	O1	C7	H19	106.289
C2	O1	C7	110.090	C2	C3	C4	114.238
C2	C3	H10	107.515	C2	C3	H11	109.740
C3	C2	H8	108.979	C3	C2	H9	108.365
C3	C4	C5	112.601	C3	C4	H12	110.038
C3	C4	H13	108.446	C4	C3	H10	109.460
C4	C3	H11	108.790	C4	C5	C6	114.041
C4	C5	H14	109.034	C4	C5	H15	108.659
C5	C4	H12	110.001	C5	C4	H13	108.246
C5	C6	C7	114.328	C5	C6	H16	109.351
C5	C6	H17	109.160	C6	C5	H14	108.426
C6	C5	H15	109.434	C6	C7	H18	110.572
C6	C7	H19	108.053	C7	C6	H16	107.678
C7	C6	H17	108.685	H8	C2	H9	107.316
H10	C3	H11	106.840	H12	C4	H13	107.340
H14	C5	H15	107.017	H16	C6	H17	107.414
H18	C7	H19	107.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)