CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-309.148428
Energy at 298.15K
HF Energy	-309.148428
Nuclear repulsion energy	336.902782

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3212	2918	87.79	115.27	0.20	0.33
2	A	3200	2908	83.67	114.72	0.30	0.46
3	A	3190	2899	114.61	82.01	0.40	0.57
4	A	3182	2891	69.62	95.33	0.24	0.39
5	A	3176	2886	14.27	96.56	0.38	0.55
6	A	3170	2880	60.33	125.19	0.18	0.31
7	A	3155	2867	51.52	235.89	0.09	0.17
8	A	3146	2859	33.50	54.81	0.71	0.83
9	A	3144	2856	20.88	105.73	0.18	0.31
10	A	3132	2846	26.36	27.11	0.36	0.52
11	A	3128	2842	21.91	54.33	0.34	0.50
12	A	3118	2833	67.60	77.36	0.38	0.55
13	A	1647	1496	3.57	0.72	0.58	0.74
14	A	1635	1486	2.15	5.51	0.74	0.85
15	A	1621	1473	5.91	2.37	0.71	0.83
16	A	1615	1467	4.92	3.28	0.75	0.86
17	A	1609	1462	4.32	7.13	0.75	0.86
18	A	1596	1451	2.05	7.25	0.75	0.86
19	A	1554	1412	8.59	0.88	0.35	0.51
20	A	1531	1391	14.01	1.05	0.63	0.77
21	A	1522	1383	0.15	0.79	0.75	0.86
22	A	1517	1378	2.34	0.68	0.68	0.81
23	A	1507	1370	0.67	0.42	0.72	0.84
24	A	1482	1347	1.37	0.06	0.73	0.85
25	A	1441	1310	9.29	2.00	0.70	0.83
26	A	1424	1294	28.27	4.53	0.66	0.79
27	A	1395	1267	10.88	7.53	0.73	0.85
28	A	1377	1251	21.57	2.21	0.67	0.80
29	A	1346	1223	3.40	0.78	0.65	0.79
30	A	1305	1186	10.37	1.77	0.44	0.61
31	A	1295	1176	114.11	3.94	0.63	0.78
32	A	1239	1126	25.07	3.61	0.13	0.24
33	A	1182	1074	4.20	1.00	0.71	0.83
34	A	1118	1015	0.12	2.01	0.67	0.80
35	A	1106	1005	15.02	4.96	0.75	0.85
36	A	1094	994	12.09	8.04	0.75	0.86
37	A	1073	975	10.37	1.73	0.68	0.81
38	A	980	890	0.51	1.09	0.27	0.43
39	A	965	877	3.58	1.25	0.67	0.80
40	A	914	831	6.05	2.24	0.19	0.31
41	A	892	811	1.55	0.96	0.19	0.32
42	A	873	793	5.55	2.98	0.12	0.22
43	A	804	731	1.19	19.63	0.06	0.11
44	A	609	554	7.27	0.63	0.61	0.75
45	A	541	492	2.16	0.17	0.75	0.85
46	A	440	400	1.75	1.37	0.23	0.37
47	A	374	340	0.74	0.89	0.59	0.75
48	A	343	312	0.14	0.79	0.31	0.47
49	A	293	266	2.79	0.11	0.71	0.83
50	A	202	184	2.27	0.09	0.34	0.51
51	A	148	135	2.94	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40781.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 37053.9 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 HF/6-311+G(3df,2p)

A	B	C
0.11185	0.10174	0.06085

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	-1.198	-0.465
C2	-1.687	-0.227	-0.050
C3	-1.072	1.099	0.404
C4	0.180	1.524	-0.370
C5	1.459	0.846	0.130
C6	1.547	-0.661	-0.111
C7	0.332	-1.458	0.344
H8	-2.323	-0.056	-0.909
H9	-2.317	-0.624	0.746
H10	-1.845	1.855	0.305
H11	-0.831	1.060	1.462
H12	0.044	1.334	-1.431
H13	0.305	2.596	-0.261
H14	2.316	1.319	-0.340
H15	1.554	1.044	1.196
H16	1.681	-0.855	-1.170
H17	2.427	-1.049	0.395
H18	0.104	-1.268	1.391
H19	0.542	-2.516	0.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.3950	2.4741	2.8860	3.0871	2.4102	1.3965	1.9737	2.0422	3.3254	2.9692	2.8315	3.9502	3.9889	3.6348	2.5788	3.3199	2.0555	1.9973
C2	1.3950		1.5308	2.5792	3.3294	3.2633	2.3974	1.0824	1.0890	2.1182	2.1623	2.7101	3.4615	4.3013	3.6972	3.6048	4.2191	2.5233	3.2097
C3	2.4741	1.5308		1.5317	2.5585	3.1968	2.9179	2.1498	2.1528	1.0856	1.0858	2.1610	2.1396	3.4759	2.7430	3.7253	4.1059	2.8216	3.9626
C4	2.8860	2.5792	1.5317		1.5319	2.5898	3.0697	3.0078	3.4767	2.1593	2.1430	1.0862	1.0852	2.1466	2.1381	2.9247	3.5006	3.3019	4.1036
C5	3.0871	3.3294	2.5585	1.5319		1.5286	2.5742	4.0248	4.0985	3.4588	2.6574	2.1629	2.1324	1.0857	1.0880	2.1533	2.1445	2.8105	3.4877
C6	2.4102	3.2633	3.1968	2.5898	1.5286		1.5225	3.9972	3.9573	4.2430	3.3293	2.8248	3.4886	2.1360	2.1476	1.0857	1.0870	2.1694	2.1409
C7	1.3965	2.3974	2.9179	3.0697	2.5742	1.5225		3.2535	2.8060	3.9645	2.9902	3.3211	4.0990	3.4807	2.9115	2.1156	2.1354	1.0883	1.0831
H8	1.9737	1.0824	2.1498	3.0078	4.0248	3.9972	3.2535		1.7489	2.3135	3.0153	2.7945	3.7889	4.8719	4.5460	4.0915	5.0250	3.5565	3.9511
H9	2.0422	1.0890	2.1528	3.4767	4.0985	3.9573	2.8060	1.7489		2.5618	2.3573	3.7611	4.2722	5.1396	4.2382	4.4391	4.7759	2.5867	3.4643
H10	3.3254	2.1182	1.0856	2.1593	3.4588	4.2430	3.9645	2.3135	2.5618		1.7322	2.6179	2.3427	4.2445	3.6057	4.6853	5.1663	3.8384	4.9812
H11	2.9692	2.1623	1.0858	2.1430	2.6574	3.3293	2.9902	3.0153	2.3573	1.7322		3.0350	2.5723	3.6353	2.3989	4.1115	4.0247	2.5097	4.0176
H12	2.8315	2.7101	2.1610	1.0862	2.1629	2.8248	3.3211	2.7945	3.7611	2.6179	3.0350		1.7406	2.5204	3.0438	2.7459	3.8328	3.8394	4.2313
H13	3.9502	3.4615	2.1396	1.0852	2.1324	3.4886	4.0990	3.7889	4.2722	2.3427	2.5723	1.7406		2.3841	2.4683	3.8253	4.2685	4.2074	5.1435
H14	3.9889	4.3013	3.4759	2.1466	1.0857	2.1360	3.4807	4.8719	5.1396	4.2445	3.6353	2.5204	2.3841		1.7368	2.4125	2.4814	3.8189	4.2667
H15	3.6348	3.6972	2.7430	2.1381	1.0880	2.1476	2.9115	4.5460	4.2382	3.6057	2.3989	3.0438	2.4683	1.7368		3.0368	2.4050	2.7359	3.8197
H16	2.5788	3.6048	3.7253	2.9247	2.1533	1.0857	2.1156	4.0915	4.4391	4.6853	4.1115	2.7459	3.8253	2.4125	3.0368		1.7446	3.0362	2.4648
H17	3.3199	4.2191	4.1059	3.5006	2.1445	1.0870	2.1354	5.0250	4.7759	5.1663	4.0247	3.8328	4.2685	2.4814	2.4050	1.7446		2.5376	2.3931
H18	2.0555	2.5233	2.8216	3.3019	2.8105	2.1694	1.0883	3.5565	2.5867	3.8384	2.5097	3.8394	4.2074	3.8189	2.7359	3.0362	2.5376		1.7464
H19	1.9973	3.2097	3.9626	4.1036	3.4877	2.1409	1.0831	3.9511	3.4643	4.9812	4.0176	4.2313	5.1435	4.2667	3.8197	2.4648	2.3931	1.7464

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.394	O1	C2	H8	104.926
O1	C2	H9	109.987	O1	C7	C6	111.244
O1	C7	H18	111.026	O1	C7	H19	106.631
C2	O1	C7	118.365	C2	C3	C4	114.745
C2	C3	H10	106.875	C2	C3	H11	110.290
C3	C2	H8	109.511	C3	C2	H9	109.357
C3	C4	C5	113.260	C3	C4	H12	110.106
C3	C4	H13	108.487	C4	C3	H10	110.015
C4	C3	H11	108.712	C4	C5	C6	115.599
C4	C5	H14	108.998	C4	C5	H15	108.203
C5	C4	H12	110.244	C5	C4	H13	107.917
C5	C6	C7	115.065	C5	C6	H16	109.744
C5	C6	H17	108.978	C6	C5	H14	108.392
C6	C5	H15	109.159	C6	C7	H18	111.303
C6	C7	H19	109.346	C7	C6	H16	107.223
C7	C6	H17	108.685	H8	C2	H9	107.307
H10	C3	H11	105.829	H12	C4	H13	106.565
H14	C5	H15	106.078	H16	C6	H17	106.827
H18	C7	H19	107.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.913
2	C	0.108
3	C	-0.233
4	C	-0.055
5	C	-0.297
6	C	-0.064
7	C	0.065
8	H	0.119
9	H	0.108
10	H	0.108
11	H	0.137
12	H	0.127
13	H	0.089
14	H	0.100
15	H	0.139
16	H	0.138
17	H	0.102
18	H	0.122
19	H	0.099

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

	x	y	z	Total
	0.345	0.896	1.038	1.414
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.999	-2.157	-0.592
y	-2.157	-46.093	-1.892
z	-0.592	-1.892	-45.386

Traceless
	x	y	z
x	1.740	-2.157	-0.592
y	-2.157	-1.400	-1.892
z	-0.592	-1.892	-0.340

Polar
3z²-r²	-0.680
x²-y²	2.094
xy	-2.157
xz	-0.592
yz	-1.892

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

	x	y	z
x	11.078	-0.262	-0.064
y	-0.262	10.586	-0.142
z	-0.064	-0.142	9.190

<r²> (average value of r²) Å²

<r²>	210.683
(<r²>)^1/2	14.515

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)