CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.449374
Energy at 298.15K
HF Energy	-309.154382
Nuclear repulsion energy	336.604507

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2983	48.41
2	A	3120	2974	48.19
3	A	3117	2970	4.06
4	A	3112	2966	47.67
5	A	3107	2960	9.85
6	A	3101	2955	31.96
7	A	3064	2920	21.90
8	A	3063	2919	27.97
9	A	3058	2914	22.81
10	A	3047	2903	22.32
11	A	3036	2893	33.86
12	A	3024	2881	67.24
13	A	1525	1453	6.27
14	A	1517	1445	3.47
15	A	1503	1432	6.31
16	A	1498	1428	5.83
17	A	1493	1423	4.24
18	A	1481	1411	3.14
19	A	1417	1351	4.04
20	A	1404	1337	5.30
21	A	1400	1334	3.85
22	A	1391	1326	1.19
23	A	1383	1318	0.15
24	A	1366	1301	0.10
25	A	1332	1269	3.65
26	A	1323	1261	8.07
27	A	1294	1233	4.15
28	A	1275	1215	17.74
29	A	1247	1189	1.96
30	A	1208	1151	6.52
31	A	1182	1126	82.78
32	A	1142	1088	16.08
33	A	1133	1080	10.51
34	A	1063	1013	8.32
35	A	1040	991	5.01
36	A	1029	981	15.35
37	A	995	948	9.84
38	A	914	871	2.08
39	A	912	869	1.72
40	A	871	830	2.20
41	A	836	797	3.79
42	A	823	784	7.09
43	A	769	732	1.07
44	A	564	538	5.64
45	A	504	480	2.15
46	A	419	399	1.51
47	A	355	339	0.60
48	A	321	306	0.12
49	A	268	256	2.21
50	A	195	186	2.03
51	A	155	148	2.70

Unscaled Zero Point Vibrational Energy (zpe) 38761.9 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 36936.2 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/aug-cc-pVTZ

A	B	C
0.11267	0.10116	0.06147

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

Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.795	-1.180	-0.505
C2	-1.697	-0.189	-0.037
C3	-1.035	1.108	0.425
C4	0.199	1.498	-0.392
C5	1.473	0.823	0.122
C6	1.537	-0.685	-0.097
C7	0.302	-1.444	0.361
H8	-2.346	0.010	-0.890
H9	-2.317	-0.598	0.771
H10	-1.794	1.892	0.369
H11	-0.750	1.036	1.477
H12	0.042	1.255	-1.446
H13	0.337	2.579	-0.329
H14	2.343	1.282	-0.354
H15	1.559	1.036	1.192
H16	1.663	-0.900	-1.161
H17	2.413	-1.089	0.419
H18	0.044	-1.205	1.399
H19	0.487	-2.518	0.306

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4195	2.4815	2.8582	3.0902	2.4187	1.4227	1.9925	2.0695	3.3465	2.9739	2.7410	3.9293	3.9912	3.6513	2.5593	3.3395	2.0817	2.0225
C2	1.4195		1.5279	2.5622	3.3316	3.2726	2.3938	1.0899	1.0970	2.1224	2.1662	2.6634	3.4471	4.3112	3.6898	3.6138	4.2321	2.4755	3.2109
C3	2.4815	1.5279		1.5300	2.5422	3.1786	2.8819	2.1571	2.1614	1.0927	1.0927	2.1637	2.1479	3.4709	2.7062	3.7186	4.0886	2.7320	3.9342
C4	2.8582	2.5622	1.5300		1.5301	2.5772	3.0383	2.9894	3.4740	2.1697	2.1461	1.0932	1.0918	2.1552	2.1383	2.9129	3.5002	3.2457	4.0859
C5	3.0902	3.3316	2.5422	1.5301		1.5255	2.5632	4.0334	4.0990	3.4465	2.6122	2.1660	2.1392	1.0925	1.0949	2.1566	2.1518	2.7906	3.4888
C6	2.4187	3.2726	3.1786	2.5772	1.5255		1.5204	4.0238	3.9512	4.2375	3.2666	2.7963	3.4854	2.1412	2.1502	1.0926	1.0938	2.1767	2.1508
C7	1.4227	2.3938	2.8819	3.0383	2.5632	1.5204		3.2699	2.7823	3.9399	2.9161	3.2586	4.0820	3.4798	2.9018	2.1131	2.1413	1.0962	1.0910
H8	1.9925	1.0899	2.1571	2.9894	4.0334	4.0238	3.2699		1.7686	2.3302	3.0339	2.7495	3.7560	4.8877	4.5428	4.1202	5.0566	3.5258	3.9806
H9	2.0695	1.0970	2.1614	3.4740	4.0990	3.9512	2.7823	1.7686		2.5750	2.3716	3.7293	4.2825	5.1487	4.2270	4.4341	4.7680	2.5176	3.4295
H10	3.3465	2.1224	1.0927	2.1697	3.4465	4.2375	3.9399	2.3302	2.5750		1.7467	2.6594	2.3455	4.2441	3.5575	4.7001	5.1566	3.7457	4.9651
H11	2.9739	2.1662	1.0927	2.1461	2.6122	3.2666	2.9161	3.0339	2.3716	1.7467		3.0365	2.6123	3.6026	2.3264	4.0658	3.9548	2.3787	3.9412
H12	2.7410	2.6634	2.1637	1.0932	2.1660	2.7963	3.2586	2.7495	3.7293	2.6594	3.0365		1.7568	2.5471	3.0513	2.7120	3.8203	3.7612	4.1835
H13	3.9293	3.4471	2.1479	1.0918	2.1392	3.4854	4.0820	3.7560	4.2825	2.3455	2.6123	1.7568		2.3890	2.4882	3.8150	4.2809	4.1701	5.1385
H14	3.9912	4.3112	3.4709	2.1552	1.0925	2.1412	3.4798	4.8877	5.1487	4.2441	3.6026	2.5471	2.3890		1.7510	2.4238	2.4951	3.8135	4.2805
H15	3.6513	3.6898	2.7062	2.1383	1.0949	2.1502	2.9018	4.5428	4.2270	3.5575	2.3264	3.0513	2.4882	1.7510		3.0487	2.4171	2.7124	3.8164
H16	2.5593	3.6138	3.7186	2.9129	2.1566	1.0926	2.1131	4.1202	4.4341	4.7001	4.0658	2.7120	3.8150	2.4238	3.0487		1.7586	3.0444	2.4805
H17	3.3395	4.2321	4.0886	3.5002	2.1518	1.0938	2.1413	5.0566	4.7680	5.1566	3.9548	3.8203	4.2809	2.4951	2.4171	1.7586		2.5662	2.4011
H18	2.0817	2.4755	2.7320	3.2457	2.7906	2.1767	1.0962	3.5258	2.5176	3.7457	2.3787	3.7612	4.1701	3.8135	2.7124	3.0444	2.5662		1.7654
H19	2.0225	3.2109	3.9342	4.0859	3.4888	2.1508	1.0910	3.9806	3.4295	4.9651	3.9412	4.1835	5.1385	4.2805	3.8164	2.4805	2.4011	1.7654

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.641	O1	C2	H8	104.357
O1	C2	H9	109.989	O1	C7	C6	110.488
O1	C7	H18	110.803	O1	C7	H19	106.393
C2	O1	C7	114.756	C2	C3	C4	113.836
C2	C3	H10	106.994	C2	C3	H11	110.400
C3	C2	H8	109.839	C3	C2	H9	109.770
C3	C4	C5	112.350	C3	C4	H12	110.028
C3	C4	H13	108.871	C4	C3	H10	110.531
C4	C3	H11	108.681	C4	C5	C6	115.005
C4	C5	H14	109.392	C4	C5	H15	107.946
C5	C4	H12	110.197	C5	C4	H13	108.190
C5	C6	C7	114.601	C5	C6	H16	109.815
C5	C6	H17	109.366	C6	C5	H14	108.620
C6	C5	H15	109.176	C6	C7	H18	111.553
C6	C7	H19	109.798	C7	C6	H16	106.791
C7	C6	H17	108.893	H8	C2	H9	107.941
H10	C3	H11	106.120	H12	C4	H13	107.035
H14	C5	H15	106.358	H16	C6	H17	107.094
H18	C7	H19	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)