CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-311.035703
Energy at 298.15K
HF Energy	-311.035703
Nuclear repulsion energy	336.634959

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 M06-2X/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	3101	3101	55.10	97.89	0.21	0.34
2	A	3095	3095	48.15	62.60	0.46	0.63
3	A	3092	3092	9.29	114.87	0.45	0.62
4	A	3087	3087	62.60	97.31	0.32	0.49
5	A	3081	3081	11.43	86.74	0.48	0.65
6	A	3078	3078	30.07	73.12	0.33	0.50
7	A	3050	3050	29.69	100.66	0.14	0.24
8	A	3047	3047	15.24	134.09	0.09	0.17
9	A	3045	3045	15.15	117.60	0.12	0.22
10	A	3031	3031	18.72	97.81	0.14	0.24
11	A	3016	3016	32.42	69.65	0.09	0.17
12	A	3005	3005	64.44	99.93	0.25	0.40
13	A	1524	1524	6.46	0.63	0.57	0.72
14	A	1513	1513	3.32	6.00	0.74	0.85
15	A	1500	1500	7.77	3.80	0.75	0.86
16	A	1493	1493	5.50	3.55	0.75	0.85
17	A	1488	1488	5.37	5.71	0.75	0.86
18	A	1475	1475	3.32	7.05	0.75	0.86
19	A	1427	1427	4.86	0.87	0.47	0.64
20	A	1408	1408	8.26	0.94	0.57	0.73
21	A	1398	1398	1.43	1.42	0.72	0.84
22	A	1393	1393	1.92	0.69	0.66	0.80
23	A	1383	1383	0.29	0.39	0.74	0.85
24	A	1364	1364	0.74	0.17	0.74	0.85
25	A	1335	1335	6.34	2.17	0.73	0.85
26	A	1322	1322	20.26	5.02	0.66	0.80
27	A	1293	1293	10.56	6.68	0.73	0.84
28	A	1277	1277	15.46	2.23	0.69	0.82
29	A	1245	1245	2.18	0.80	0.50	0.67
30	A	1211	1211	29.63	1.88	0.36	0.53
31	A	1201	1201	75.28	2.77	0.74	0.85
32	A	1147	1147	9.01	3.48	0.09	0.17
33	A	1126	1126	2.95	0.71	0.75	0.86
34	A	1057	1057	4.69	4.99	0.73	0.85
35	A	1040	1040	14.11	3.19	0.73	0.84
36	A	1035	1035	7.00	4.61	0.75	0.86
37	A	996	996	6.87	1.20	0.63	0.77
38	A	918	918	2.36	1.73	0.31	0.48
39	A	909	909	1.25	0.31	0.33	0.50
40	A	872	872	2.31	0.83	0.29	0.46
41	A	839	839	3.93	2.71	0.13	0.23
42	A	822	822	6.11	5.57	0.07	0.14
43	A	769	769	0.85	12.38	0.05	0.10
44	A	571	571	5.94	0.64	0.45	0.63
45	A	509	509	2.18	0.16	0.74	0.85
46	A	425	425	1.75	1.63	0.21	0.35
47	A	361	361	0.62	0.95	0.64	0.78
48	A	323	323	0.14	0.90	0.33	0.50
49	A	275	275	2.22	0.19	0.72	0.84
50	A	197	197	1.81	0.10	0.32	0.48
51	A	156	156	2.71	0.08	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 38662.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38662.6 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.11262	0.10117	0.06130

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.790	-1.182	-0.491
C2	-1.695	-0.200	-0.044
C3	-1.046	1.106	0.420
C4	0.194	1.502	-0.387
C5	1.471	0.830	0.126
C6	1.542	-0.679	-0.103
C7	0.309	-1.447	0.356
H8	-2.340	-0.006	-0.901
H9	-2.323	-0.606	0.760
H10	-1.809	1.885	0.356
H11	-0.771	1.039	1.476
H12	0.043	1.262	-1.443
H13	0.328	2.583	-0.323
H14	2.340	1.295	-0.344
H15	1.556	1.035	1.199
H16	1.664	-0.885	-1.169
H17	2.422	-1.082	0.405
H18	0.061	-1.218	1.400
H19	0.500	-2.519	0.293

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4090	2.4763	2.8609	3.0888	2.4166	1.4117	1.9893	2.0611	3.3414	2.9671	2.7520	3.9315	3.9942	3.6428	2.5636	3.3354	2.0733	2.0165
C2	1.4090		1.5305	2.5661	3.3342	3.2729	2.3939	1.0906	1.0974	2.1260	2.1678	2.6676	3.4521	4.3138	3.6929	3.6089	4.2343	2.4910	3.2116
C3	2.4763	1.5305		1.5316	2.5494	3.1867	2.8908	2.1581	2.1624	1.0921	1.0931	2.1635	2.1497	3.4761	2.7167	3.7196	4.1005	2.7544	3.9434
C4	2.8609	2.5661	1.5316		1.5318	2.5791	3.0431	2.9934	3.4775	2.1702	2.1484	1.0936	1.0913	2.1559	2.1414	2.9104	3.5026	3.2570	4.0901
C5	3.0888	3.3342	2.5494	1.5318		1.5271	2.5664	4.0350	4.1059	3.4532	2.6256	2.1655	2.1413	1.0921	1.0950	2.1573	2.1534	2.7934	3.4911
C6	2.4166	3.2729	3.1867	2.5791	1.5271		1.5234	4.0200	3.9606	4.2436	3.2851	2.7943	3.4875	2.1428	2.1515	1.0930	1.0932	2.1772	2.1519
C7	1.4117	2.3939	2.8908	3.0431	2.5664	1.5234		3.2671	2.7924	3.9478	2.9328	3.2622	4.0869	3.4835	2.9023	2.1164	2.1446	1.0970	1.0913
H8	1.9893	1.0906	2.1581	2.9934	4.0350	4.0200	3.2671		1.7666	2.3322	3.0342	2.7528	3.7621	4.8892	4.5465	4.1087	5.0538	3.5400	3.9768
H9	2.0611	1.0974	2.1624	3.4775	4.1059	3.9606	2.7924	1.7666		2.5751	2.3721	3.7332	4.2857	5.1551	4.2342	4.4384	4.7817	2.5434	3.4425
H10	3.3414	2.1260	1.0921	2.1702	3.4532	4.2436	3.9478	2.3322	2.5751		1.7454	2.6557	2.3477	4.2482	3.5710	4.6968	5.1675	3.7703	4.9734
H11	2.9671	2.1678	1.0931	2.1484	2.6256	3.2851	2.9328	3.0342	2.3721	1.7454		3.0384	2.6129	3.6133	2.3432	4.0779	3.9800	2.4070	3.9595
H12	2.7520	2.6676	2.1635	1.0936	2.1655	2.7943	3.2622	2.7528	3.7332	2.6557	3.0384		1.7555	2.5462	3.0525	2.7041	3.8170	3.7723	4.1859
H13	3.9315	3.4521	2.1497	1.0913	2.1413	3.4875	4.0869	3.7621	4.2857	2.3477	2.6129	1.7555		2.3891	2.4943	3.8118	4.2840	4.1819	5.1427
H14	3.9942	4.3138	3.4761	2.1559	1.0921	2.1428	3.4835	4.8892	5.1551	4.2482	3.6133	2.5462	2.3891		1.7503	2.4266	2.4946	3.8146	4.2830
H15	3.6428	3.6929	2.7167	2.1414	1.0950	2.1515	2.9023	4.5465	4.2342	3.5710	2.3432	3.0525	2.4943	1.7503		3.0498	2.4211	2.7109	3.8165
H16	2.5636	3.6089	3.7196	2.9104	2.1573	1.0930	2.1164	4.1087	4.4384	4.6968	4.0779	2.7041	3.8118	2.4266	3.0498		1.7579	3.0463	2.4834
H17	3.3354	4.2343	4.1005	3.5026	2.1534	1.0932	2.1446	5.0538	4.7817	5.1675	3.9800	3.8170	4.2840	2.4946	2.4211	1.7579		2.5649	2.4019
H18	2.0733	2.4910	2.7544	3.2570	2.7934	2.1772	1.0970	3.5400	2.5434	3.7703	2.4070	3.7723	4.1819	3.8146	2.7109	3.0463	2.5649		1.7634
H19	2.0165	3.2116	3.9434	4.0901	3.4911	2.1519	1.0913	3.9768	3.4425	4.9734	3.9595	4.1859	5.1427	4.2830	3.8165	2.4834	2.4019	1.7634

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.733	O1	C2	H8	104.753
O1	C2	H9	110.015	O1	C7	C6	110.789
O1	C7	H18	110.848	O1	C7	H19	106.646
C2	O1	C7	116.140	C2	C3	C4	113.861
C2	C3	H10	107.139	C2	C3	H11	110.318
C3	C2	H8	109.704	C3	C2	H9	109.644
C3	C4	C5	112.654	C3	C4	H12	109.874
C3	C4	H13	108.924	C4	C3	H10	110.493
C4	C3	H11	108.722	C4	C5	C6	114.948
C4	C5	H14	109.356	C4	C5	H15	108.064
C5	C4	H12	110.020	C5	C4	H13	108.263
C5	C6	C7	114.557	C5	C6	H16	109.733
C5	C6	H17	109.415	C6	C5	H14	108.656
C6	C5	H15	109.159	C6	C7	H18	111.335
C6	C7	H19	109.667	C7	C6	H16	106.819
C7	C6	H17	108.984	H8	C2	H9	107.684
H10	C3	H11	106.018	H12	C4	H13	106.922
H14	C5	H15	106.314	H16	C6	H17	107.049
H18	C7	H19	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.671
2	C	-0.227
3	C	-0.352
4	C	-0.224
5	C	-0.468
6	C	-0.281
7	C	-0.258
8	H	0.200
9	H	0.202
10	H	0.195
11	H	0.228
12	H	0.226
13	H	0.179
14	H	0.189
15	H	0.231
16	H	0.233
17	H	0.193
18	H	0.227
19	H	0.178

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

	x	y	z	Total
	0.352	0.872	1.006	1.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.989	-2.121	-0.598
y	-2.121	-45.950	-1.839
z	-0.598	-1.839	-45.628

Traceless
	x	y	z
x	1.800	-2.121	-0.598
y	-2.121	-1.141	-1.839
z	-0.598	-1.839	-0.659

Polar
3z²-r²	-1.318
x²-y²	1.960
xy	-2.121
xz	-0.598
yz	-1.839

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

	x	y	z
x	11.827	-0.278	-0.095
y	-0.278	11.244	-0.159
z	-0.095	-0.159	9.670

<r²> (average value of r²) Å²

<r²>	210.082
(<r²>)^1/2	14.494

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)