CCCBDB calculation results Page

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

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-311.036154
Energy at 298.15K
HF Energy	-311.036154
Nuclear repulsion energy	336.411363

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2951	49.98
2	A	3111	2943	51.19
3	A	3108	2941	7.26
4	A	3105	2938	60.65
5	A	3097	2931	9.13
6	A	3093	2927	34.21
7	A	3063	2899	25.53
8	A	3061	2897	16.66
9	A	3059	2894	18.86
10	A	3044	2880	19.53
11	A	3029	2866	32.58
12	A	3020	2858	62.01
13	A	1525	1443	7.35
14	A	1514	1432	3.65
15	A	1503	1422	8.53
16	A	1495	1415	5.40
17	A	1490	1410	6.02
18	A	1476	1397	3.75
19	A	1432	1355	4.48
20	A	1414	1338	8.63
21	A	1406	1330	0.46
22	A	1401	1326	3.39
23	A	1390	1315	0.20
24	A	1370	1296	0.05
25	A	1342	1270	4.84
26	A	1328	1257	17.18
27	A	1299	1229	7.57
28	A	1284	1215	16.23
29	A	1252	1184	2.12
30	A	1218	1153	10.58
31	A	1200	1136	96.38
32	A	1149	1087	11.10
33	A	1130	1069	3.23
34	A	1062	1005	4.35
35	A	1045	989	10.10
36	A	1037	982	13.45
37	A	1000	946	7.43
38	A	920	870	2.76
39	A	913	864	1.34
40	A	875	828	2.64
41	A	841	796	3.92
42	A	824	780	7.23
43	A	771	730	0.99
44	A	571	540	5.99
45	A	510	482	2.19
46	A	425	403	2.05
47	A	363	343	0.59
48	A	323	305	0.13
49	A	276	261	2.77
50	A	198	188	2.17
51	A	157	148	3.04

Unscaled Zero Point Vibrational Energy (zpe) 38818.8 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 36730.4 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/TZVP

A	B	C
0.11257	0.10098	0.06124

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.790	-1.184	-0.493
C2	-1.698	-0.201	-0.040
C3	-1.047	1.107	0.418
C4	0.194	1.500	-0.389
C5	1.471	0.831	0.128
C6	1.544	-0.677	-0.102
C7	0.311	-1.446	0.356
H8	-2.349	-0.011	-0.894
H9	-2.319	-0.607	0.770
H10	-1.809	1.888	0.350
H11	-0.772	1.045	1.475
H12	0.044	1.255	-1.444
H13	0.326	2.583	-0.328
H14	2.340	1.298	-0.342
H15	1.554	1.035	1.201
H16	1.667	-0.883	-1.169
H17	2.424	-1.081	0.406
H18	0.064	-1.215	1.400
H19	0.503	-2.519	0.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4124	2.4789	2.8608	3.0917	2.4202	1.4155	1.9911	2.0647	3.3444	2.9735	2.7478	3.9320	3.9980	3.6457	2.5662	3.3396	2.0775	2.0190
C2	1.4124		1.5310	2.5680	3.3369	3.2768	2.3964	1.0909	1.0980	2.1280	2.1687	2.6700	3.4538	4.3179	3.6933	3.6140	4.2383	2.4910	3.2138
C3	2.4789	1.5310		1.5319	2.5503	3.1889	2.8929	2.1603	2.1629	1.0928	1.0939	2.1642	2.1499	3.4772	2.7173	3.7212	4.1037	2.7553	3.9457
C4	2.8608	2.5680	1.5319		1.5320	2.5781	3.0415	3.0010	3.4780	2.1696	2.1484	1.0940	1.0921	2.1565	2.1431	2.9084	3.5028	3.2545	4.0888
C5	3.0917	3.3369	2.5503	1.5320		1.5272	2.5656	4.0431	4.1039	3.4534	2.6257	2.1654	2.1421	1.0928	1.0958	2.1580	2.1541	2.7902	3.4908
C6	2.4202	3.2768	3.1889	2.5781	1.5272		1.5233	4.0278	3.9601	4.2456	3.2890	2.7902	3.4873	2.1434	2.1524	1.0936	1.0940	2.1764	2.1522
C7	1.4155	2.3964	2.8929	3.0415	2.5656	1.5233		3.2708	2.7912	3.9511	2.9379	3.2576	4.0867	3.4836	2.9012	2.1170	2.1450	1.0977	1.0916
H8	1.9911	1.0909	2.1603	3.0010	4.0431	4.0278	3.2708		1.7675	2.3340	3.0355	2.7630	3.7690	4.8999	4.5515	4.1184	5.0614	3.5404	3.9793
H9	2.0647	1.0980	2.1629	3.4780	4.1039	3.9601	2.7912	1.7675		2.5810	2.3701	3.7355	4.2867	5.1547	4.2284	4.4406	4.7803	2.5383	3.4414
H10	3.3444	2.1280	1.0928	2.1696	3.4534	4.2456	3.9511	2.3340	2.5810		1.7467	2.6562	2.3456	4.2476	3.5716	4.6975	5.1707	3.7734	4.9770
H11	2.9735	2.1687	1.0939	2.1484	2.6257	3.2890	2.9379	3.0355	2.3701	1.7467		3.0390	2.6125	3.6130	2.3420	4.0814	3.9849	2.4108	3.9651
H12	2.7478	2.6700	2.1642	1.0940	2.1654	2.7902	3.2576	2.7630	3.7355	2.6562	3.0390		1.7570	2.5477	3.0539	2.6983	3.8141	3.7678	4.1809
H13	3.9320	3.4538	2.1499	1.0921	2.1421	3.4873	4.0867	3.7690	4.2867	2.3456	2.6125	1.7570		2.3890	2.4979	3.8098	4.2852	4.1810	5.1426
H14	3.9980	4.3179	3.4772	2.1565	1.0928	2.1434	3.4836	4.8999	5.1547	4.2476	3.6130	2.5477	2.3890		1.7515	2.4280	2.4951	3.8122	4.2837
H15	3.6457	3.6933	2.7173	2.1431	1.0958	2.1524	2.9012	4.5515	4.2284	3.5716	2.3420	3.0539	2.4979	1.7515		3.0516	2.4227	2.7065	3.8159
H16	2.5662	3.6140	3.7212	2.9084	2.1580	1.0936	2.1170	4.1184	4.4406	4.6975	4.0814	2.6983	3.8098	2.4280	3.0516		1.7592	3.0467	2.4846
H17	3.3396	4.2383	4.1037	3.5028	2.1541	1.0940	2.1450	5.0614	4.7803	5.1707	3.9849	3.8141	4.2852	2.4951	2.4227	1.7592		2.5648	2.4024
H18	2.0775	2.4910	2.7553	3.2545	2.7902	2.1764	1.0977	3.5404	2.5383	3.7734	2.4108	3.7678	4.1810	3.8122	2.7065	3.0467	2.5648		1.7653
H19	2.0190	3.2138	3.9457	4.0888	3.4908	2.1522	1.0916	3.9793	3.4414	4.9770	3.9651	4.1809	5.1426	4.2837	3.8159	2.4846	2.4024	1.7653

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.691	O1	C2	H8	104.654
O1	C2	H9	110.040	O1	C7	C6	110.825
O1	C7	H18	110.879	O1	C7	H19	106.562
C2	O1	C7	115.863	C2	C3	C4	113.949
C2	C3	H10	107.220	C2	C3	H11	110.314
C3	C2	H8	109.831	C3	C2	H9	109.615
C3	C4	C5	112.686	C3	C4	H12	109.879
C3	C4	H13	108.876	C4	C3	H10	110.384
C4	C3	H11	108.656	C4	C5	C6	114.859
C4	C5	H14	109.350	C4	C5	H15	108.139
C5	C4	H12	109.973	C5	C4	H13	108.268
C5	C6	C7	114.500	C5	C6	H16	109.752
C5	C6	H17	109.421	C6	C5	H14	108.653
C6	C5	H15	109.185	C6	C7	H18	111.244
C6	C7	H19	109.683	C7	C6	H16	106.847
C7	C6	H17	108.979	H8	C2	H9	107.706
H10	C3	H11	106.025	H12	C4	H13	106.975
H14	C5	H15	106.318	H16	C6	H17	107.064
H18	C7	H19	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.291
2	C	-0.139
3	C	-0.351
4	C	-0.302
5	C	-0.310
6	C	-0.278
7	C	-0.161
8	H	0.143
9	H	0.143
10	H	0.165
11	H	0.159
12	H	0.166
13	H	0.156
14	H	0.154
15	H	0.156
16	H	0.157
17	H	0.143
18	H	0.137
19	H	0.154

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

	x	y	z	Total
	0.361	0.935	1.108	1.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.805	-2.317	-0.677
y	-2.317	-45.977	-2.007
z	-0.677	-2.007	-45.749

Traceless
	x	y	z
x	2.058	-2.317	-0.677
y	-2.317	-1.200	-2.007
z	-0.677	-2.007	-0.858

Polar
3z²-r²	-1.715
x²-y²	2.172
xy	-2.317
xz	-0.677
yz	-2.007

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

	x	y	z
x	11.348	-0.301	-0.085
y	-0.301	10.753	-0.163
z	-0.085	-0.163	9.382

<r²> (average value of r²) Å²

<r²>	210.268
(<r²>)^1/2	14.501

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: M06-2X/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: M06-2X/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)