CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-311.200435
Energy at 298.15K
HF Energy	-311.200435
Nuclear repulsion energy	334.653249

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	2967	70.49
2	A	3066	2955	86.39
3	A	3063	2951	12.77
4	A	3057	2946	68.91
5	A	3049	2939	23.44
6	A	3044	2933	48.41
7	A	3021	2911	16.20
8	A	3017	2908	36.88
9	A	3013	2904	33.64
10	A	2999	2890	22.92
11	A	2988	2880	40.70
12	A	2967	2860	82.60
13	A	1520	1465	4.58
14	A	1511	1456	4.17
15	A	1501	1447	4.91
16	A	1497	1442	4.73
17	A	1493	1439	3.62
18	A	1480	1427	2.56
19	A	1417	1366	5.93
20	A	1401	1350	10.01
21	A	1394	1344	1.18
22	A	1389	1338	1.79
23	A	1381	1331	0.81
24	A	1364	1314	0.02
25	A	1327	1278	3.06
26	A	1312	1265	6.06
27	A	1284	1237	2.25
28	A	1265	1219	14.96
29	A	1239	1194	1.60
30	A	1198	1155	4.12
31	A	1155	1113	47.82
32	A	1119	1078	73.70
33	A	1105	1065	6.95
34	A	1040	1002	2.97
35	A	1026	989	9.03
36	A	1000	964	16.20
37	A	981	946	16.12
38	A	900	867	0.26
39	A	894	862	3.37
40	A	847	817	2.74
41	A	821	792	4.15
42	A	807	777	7.08
43	A	750	723	1.32
44	A	552	532	5.67
45	A	485	467	1.97
46	A	400	385	1.51
47	A	342	329	0.54
48	A	307	296	0.10
49	A	263	253	2.46
50	A	184	177	2.21
51	A	136	131	2.81

Unscaled Zero Point Vibrational Energy (zpe) 38224.9 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 36837.3 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 TPSSh/TZVP

A	B	C
0.11094	0.10017	0.06044

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.811	-1.195	-0.492
C2	-1.707	-0.183	-0.040
C3	-1.041	1.122	0.416
C4	0.210	1.515	-0.385
C5	1.483	0.822	0.125
C6	1.541	-0.692	-0.104
C7	0.306	-1.461	0.358
H8	-2.350	0.006	-0.902
H9	-2.340	-0.576	0.771
H10	-1.799	1.910	0.346
H11	-0.769	1.059	1.476
H12	0.060	1.296	-1.448
H13	0.354	2.597	-0.302
H14	2.358	1.280	-0.350
H15	1.575	1.028	1.199
H16	1.669	-0.901	-1.172
H17	2.422	-1.100	0.407
H18	0.061	-1.240	1.406
H19	0.492	-2.536	0.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4250	2.4997	2.8979	3.1168	2.4368	1.4284	1.9953	2.0767	3.3647	2.9927	2.8070	3.9716	4.0237	3.6734	2.5884	3.3570	2.0897	2.0237
C2	1.4250		1.5350	2.5839	3.3487	3.2883	2.4168	1.0925	1.1004	2.1308	2.1725	2.7007	3.4708	4.3312	3.7108	3.6323	4.2527	2.5167	3.2364
C3	2.4997	1.5350		1.5364	2.5583	3.1982	2.9138	2.1673	2.1673	1.0957	1.0959	2.1721	2.1532	3.4874	2.7318	3.7364	4.1143	2.7883	3.9688
C4	2.8979	2.5839	1.5364		1.5365	2.5922	3.0688	3.0159	3.4939	2.1739	2.1522	1.0955	1.0948	2.1610	2.1473	2.9301	3.5152	3.2894	4.1151
C5	3.1168	3.3487	2.5583	1.5365		1.5322	2.5798	4.0515	4.1213	3.4646	2.6374	2.1736	2.1458	1.0954	1.0979	2.1649	2.1577	2.8136	3.5051
C6	2.4368	3.2883	3.1982	2.5922	1.5322		1.5275	4.0334	3.9799	4.2578	3.3018	2.8198	3.5015	2.1482	2.1580	1.0953	1.0971	2.1848	2.1570
C7	1.4284	2.4168	2.9138	3.0688	2.5798	1.5275		3.2857	2.8196	3.9743	2.9592	3.3053	4.1115	3.4968	2.9177	2.1243	2.1474	1.0989	1.0936
H8	1.9953	1.0925	2.1673	3.0159	4.0515	4.0334	3.2857		1.7709	2.3420	3.0433	2.7876	3.7927	4.9085	4.5676	4.1295	5.0706	3.5633	3.9932
H9	2.0767	1.1004	2.1673	3.4939	4.1213	3.9799	2.8196	1.7709		2.5797	2.3743	3.7663	4.2983	5.1736	4.2518	4.4662	4.8039	2.5709	3.4782
H10	3.3647	2.1308	1.0957	2.1739	3.4646	4.2578	3.9743	2.3420	2.5797		1.7499	2.6554	2.3511	4.2613	3.5899	4.7154	5.1845	3.8090	5.0022
H11	2.9927	2.1725	1.0959	2.1522	2.6374	3.3018	2.9592	3.0433	2.3743	1.7499		3.0490	2.6056	3.6280	2.3605	4.0988	3.9984	2.4453	3.9927
H12	2.8070	2.7007	2.1721	1.0955	2.1736	2.8198	3.3053	2.7876	3.7663	2.6554	3.0490		1.7587	2.5470	3.0621	2.7376	3.8420	3.8183	4.2268
H13	3.9716	3.4708	2.1532	1.0948	2.1458	3.5015	4.1115	3.7927	4.2983	2.3511	2.6056	1.7587		2.3977	2.4908	3.8369	4.2944	4.2100	5.1678
H14	4.0237	4.3312	3.4874	2.1610	1.0954	2.1482	3.4968	4.9085	5.1736	4.2613	3.6280	2.5470	2.3977		1.7541	2.4309	2.4983	3.8352	4.2947
H15	3.6734	3.7108	2.7318	2.1473	1.0979	2.1580	2.9177	4.5676	4.2518	3.5899	2.3605	3.0621	2.4908	1.7541		3.0583	2.4233	2.7341	3.8359
H16	2.5884	3.6323	3.7364	2.9301	2.1649	1.0953	2.1243	4.1295	4.4662	4.7154	4.0988	2.7376	3.8369	2.4309	3.0583		1.7604	3.0571	2.4842
H17	3.3570	4.2527	4.1143	3.5152	2.1577	1.0971	2.1474	5.0706	4.8039	5.1845	3.9984	3.8420	4.2944	2.4983	2.4233	1.7604		2.5671	2.4088
H18	2.0897	2.5167	2.7883	3.2894	2.8136	2.1848	1.0989	3.5633	2.5709	3.8090	2.4453	3.8183	4.2100	3.8352	2.7341	3.0571	2.5671		1.7691
H19	2.0237	3.2364	3.9688	4.1151	3.5051	2.1570	1.0936	3.9932	3.4782	5.0022	3.9927	4.2268	5.1678	4.2947	3.8359	2.4842	2.4088	1.7691

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.185	O1	C2	H8	104.075
O1	C2	H9	109.973	O1	C7	C6	111.009
O1	C7	H18	110.878	O1	C7	H19	105.960
C2	O1	C7	115.768	C2	C3	C4	114.549
C2	C3	H10	107.004	C2	C3	H11	110.216
C3	C2	H8	110.009	C3	C2	H9	109.540
C3	C4	C5	112.718	C3	C4	H12	110.108
C3	C4	H13	108.672	C4	C3	H10	110.240
C4	C3	H11	108.528	C4	C5	C6	115.282
C4	C5	H14	109.238	C4	C5	H15	108.042
C5	C4	H12	110.219	C5	C4	H13	108.097
C5	C6	C7	114.949	C5	C6	H16	109.845
C5	C6	H17	109.177	C6	C5	H14	108.533
C6	C5	H15	109.155	C6	C7	H18	111.543
C6	C7	H19	109.650	C7	C6	H16	107.027
C7	C6	H17	108.702	H8	C2	H9	107.715
H10	C3	H11	105.963	H12	C4	H13	106.820
H14	C5	H15	106.216	H16	C6	H17	106.822
H18	C7	H19	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.281
2	C	-0.037
3	C	-0.262
4	C	-0.189
5	C	-0.209
6	C	-0.147
7	C	-0.107
8	H	0.103
9	H	0.090
10	H	0.118
11	H	0.109
12	H	0.106
13	H	0.107
14	H	0.109
15	H	0.096
16	H	0.094
17	H	0.094
18	H	0.088
19	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.383	0.927	1.040	1.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.788	-0.368	-0.095
y	-0.368	11.118	-0.176
z	-0.095	-0.176	9.623

<r²> (average value of r²) Å²

<r²>	212.292
(<r²>)^1/2	14.570

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)