CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-311.002496
Energy at 298.15K
HF Energy	-311.002496
Nuclear repulsion energy	335.495195

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 wB97X-D/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3120	114.60
2	A	3117	3117	16.47
3	A	3114	3114	14.50
4	A	3103	3103	50.38
5	A	3100	3100	62.65
6	A	3095	3095	17.11
7	A	3065	3065	18.53
8	A	3063	3063	18.54
9	A	3057	3057	42.89
10	A	3046	3046	24.32
11	A	3017	3017	47.57
12	A	3003	3003	76.75
13	A	1539	1539	6.75
14	A	1519	1519	2.91
15	A	1517	1517	4.08
16	A	1510	1510	7.20
17	A	1504	1504	4.03
18	A	1496	1496	1.82
19	A	1445	1445	7.12
20	A	1425	1425	15.07
21	A	1424	1424	0.07
22	A	1412	1412	2.76
23	A	1406	1406	0.36
24	A	1381	1381	0.18
25	A	1349	1349	8.42
26	A	1336	1336	13.41
27	A	1310	1310	5.19
28	A	1290	1290	21.92
29	A	1261	1261	2.45
30	A	1231	1231	5.48
31	A	1211	1211	109.50
32	A	1154	1154	10.11
33	A	1133	1133	3.14
34	A	1065	1065	3.11
35	A	1050	1050	9.46
36	A	1040	1040	12.48
37	A	1006	1006	6.45
38	A	923	923	2.83
39	A	919	919	1.19
40	A	876	876	2.69
41	A	848	848	4.13
42	A	826	826	5.01
43	A	771	771	0.98
44	A	579	579	6.12
45	A	518	518	1.92
46	A	428	428	1.79
47	A	366	366	0.65
48	A	329	329	0.18
49	A	281	281	2.34
50	A	200	200	2.17
51	A	131	131	2.75

Unscaled Zero Point Vibrational Energy (zpe) 38953.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38953.4 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 wB97X-D/6-31G**

A	B	C
0.11135	0.10088	0.06074

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-1.196	-0.490
C2	-1.692	-0.220	-0.036
C3	-1.065	1.108	0.409
C4	0.183	1.514	-0.385
C5	1.464	0.845	0.130
C6	1.550	-0.666	-0.101
C7	0.324	-1.457	0.350
H8	-2.354	-0.047	-0.890
H9	-2.312	-0.623	0.782
H10	-1.839	1.879	0.322
H11	-0.804	1.065	1.474
H12	0.041	1.289	-1.449
H13	0.312	2.599	-0.306
H14	2.334	1.318	-0.340
H15	1.550	1.050	1.207
H16	1.683	-0.868	-1.171
H17	2.438	-1.061	0.409
H18	0.084	-1.250	1.405
H19	0.531	-2.529	0.269

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4097	2.4897	2.8790	3.0975	2.4231	1.4132	1.9884	2.0707	3.3520	2.9955	2.7882	3.9542	4.0065	3.6551	2.5781	3.3454	2.0840	2.0191
C2	1.4097		1.5351	2.5784	3.3357	3.2739	2.3968	1.0945	1.1023	2.1349	2.1733	2.6981	3.4700	4.3208	3.6972	3.6194	4.2382	2.5085	3.2197
C3	2.4897	1.5351		1.5340	2.5584	3.2014	2.9174	2.1643	2.1653	1.0961	1.0973	2.1699	2.1522	3.4866	2.7343	3.7354	4.1201	2.8057	3.9745
C4	2.8790	2.5784	1.5340		1.5346	2.5891	3.0635	3.0217	3.4860	2.1734	2.1521	1.0968	1.0955	2.1598	2.1482	2.9227	3.5137	3.2942	4.1108
C5	3.0975	3.3357	2.5584	1.5346		1.5307	2.5774	4.0518	4.1031	3.4672	2.6459	2.1717	2.1442	1.0961	1.0989	2.1617	2.1581	2.8134	3.5034
C6	2.4231	3.2739	3.2014	2.5891	1.5307		1.5269	4.0314	3.9620	4.2600	3.3202	2.8137	3.4984	2.1469	2.1576	1.0964	1.0972	2.1812	2.1559
C7	1.4132	2.3968	2.9174	3.0635	2.5774	1.5269		3.2713	2.7983	3.9760	2.9828	3.2947	4.1086	3.4948	2.9186	2.1225	2.1507	1.1012	1.0954
H8	1.9884	1.0945	2.1643	3.0217	4.0518	4.0314	3.2713		1.7695	2.3334	3.0382	2.7991	3.8015	4.9135	4.5651	4.1295	5.0675	3.5583	3.9788
H9	2.0707	1.1023	2.1653	3.4860	4.1031	3.9620	2.7983	1.7695		2.5871	2.3666	3.7641	4.2953	5.1581	4.2295	4.4533	4.7841	2.5538	3.4608
H10	3.3520	2.1349	1.0961	2.1734	3.4672	4.2600	3.9760	2.3334	2.5871		1.7494	2.6497	2.3542	4.2622	3.5993	4.7099	5.1909	3.8291	5.0054
H11	2.9955	2.1733	1.0973	2.1521	2.6459	3.3202	2.9828	3.0382	2.3666	1.7494		3.0509	2.6017	3.6333	2.3691	4.1133	4.0207	2.4808	4.0193
H12	2.7882	2.6981	2.1699	1.0968	2.1717	2.8137	3.2947	2.7991	3.7641	2.6497	3.0509		1.7592	2.5467	3.0631	2.7252	3.8366	3.8198	4.2158
H13	3.9542	3.4700	2.1522	1.0955	2.1442	3.4984	4.1086	3.8015	4.2953	2.3542	2.6017	1.7592		2.3934	2.4940	3.8274	4.2930	4.2184	5.1654
H14	4.0065	4.3208	3.4866	2.1598	1.0961	2.1469	3.4948	4.9135	5.1581	4.2622	3.6333	2.5467	2.3934		1.7543	2.4277	2.4970	3.8340	4.2926
H15	3.6551	3.6972	2.7343	2.1482	1.0989	2.1576	2.9186	4.5651	4.2295	3.5993	2.3691	3.0631	2.4940	1.7543		3.0573	2.4253	2.7343	3.8377
H16	2.5781	3.6194	3.7354	2.9227	2.1617	1.0964	2.1225	4.1295	4.4533	4.7099	4.1133	2.7252	3.8274	2.4277	3.0573		1.7613	3.0552	2.4822
H17	3.3454	4.2382	4.1201	3.5137	2.1581	1.0972	2.1507	5.0675	4.7841	5.1909	4.0207	3.8366	4.2930	2.4970	2.4253	1.7613		2.5622	2.4105
H18	2.0840	2.5085	2.8057	3.2942	2.8134	2.1812	1.1012	3.5583	2.5538	3.8291	2.4808	3.8198	4.2184	3.8340	2.7343	3.0552	2.5622		1.7678
H19	2.0191	3.2197	3.9745	4.1108	3.5034	2.1559	1.0954	3.9788	3.4608	5.0054	4.0193	4.2158	5.1654	4.2926	3.8377	2.4822	2.4105	1.7678

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.371	O1	C2	H8	104.425
O1	C2	H9	110.446	O1	C7	C6	110.945
O1	C7	H18	111.353	O1	C7	H19	106.508
C2	O1	C7	116.214	C2	C3	C4	114.298
C2	C3	H10	107.283	C2	C3	H11	110.181
C3	C2	H8	109.645	C3	C2	H9	109.270
C3	C4	C5	112.962	C3	C4	H12	110.026
C3	C4	H13	108.716	C4	C3	H10	110.337
C4	C3	H11	108.609	C4	C5	C6	115.268
C4	C5	H14	109.237	C4	C5	H15	108.172
C5	C4	H12	110.125	C5	C4	H13	108.059
C5	C6	C7	114.902	C5	C6	H16	109.630
C5	C6	H17	109.302	C6	C5	H14	108.500
C6	C5	H15	109.164	C6	C7	H18	111.154
C6	C7	H19	109.507	C7	C6	H16	106.869
C7	C6	H17	108.994	H8	C2	H9	107.315
H10	C3	H11	105.797	H12	C4	H13	106.730
H14	C5	H15	106.116	H16	C6	H17	106.826
H18	C7	H19	107.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.498
2	C	0.039
3	C	-0.265
4	C	-0.215
5	C	-0.224
6	C	-0.224
7	C	0.025
8	H	0.123
9	H	0.099
10	H	0.121
11	H	0.112
12	H	0.123
13	H	0.114
14	H	0.115
15	H	0.106
16	H	0.127
17	H	0.108
18	H	0.093
19	H	0.122

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

	x	y	z	Total
	0.310	0.838	0.969	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.963	-2.145	-0.550
y	-2.145	-45.000	-1.779
z	-0.550	-1.779	-44.660

Traceless
	x	y	z
x	1.866	-2.145	-0.550
y	-2.145	-1.188	-1.779
z	-0.550	-1.779	-0.678

Polar
3z²-r²	-1.356
x²-y²	2.036
xy	-2.145
xz	-0.550
yz	-1.779

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

	x	y	z
x	10.426	-0.372	-0.048
y	-0.372	9.841	-0.178
z	-0.048	-0.178	8.649

<r²> (average value of r²) Å²

<r²>	210.975
(<r²>)^1/2	14.525

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/6-31G**

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: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)