CCCBDB calculation results Page

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

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-307.206239
Energy at 298.15K
HF Energy	-307.206239
Nuclear repulsion energy	329.840272

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3500	4.08
2	A	3495	3495	0.36
3	A	3493	3493	1.93
4	A	3486	3486	1.33
5	A	3435	3435	4.56
6	A	3432	3432	2.40
7	A	3387	3387	2.26
8	A	3384	3384	2.95
9	A	3382	3382	2.50
10	A	3379	3379	3.66
11	A	3320	3320	9.60
12	A	3297	3297	19.05
13	A	1700	1700	2.29
14	A	1691	1691	0.95
15	A	1676	1676	1.97
16	A	1675	1675	0.94
17	A	1669	1669	0.18
18	A	1665	1665	1.19
19	A	1560	1560	0.27
20	A	1551	1551	2.87
21	A	1539	1539	11.08
22	A	1537	1537	12.51
23	A	1521	1521	11.78
24	A	1485	1485	9.00
25	A	1425	1425	2.20
26	A	1417	1417	2.45
27	A	1393	1393	0.59
28	A	1366	1366	7.15
29	A	1344	1344	0.98
30	A	1310	1310	3.38
31	A	1280	1280	28.72
32	A	1222	1222	0.11
33	A	1216	1216	1.89
34	A	1145	1145	0.66
35	A	1135	1135	3.15
36	A	1105	1105	3.08
37	A	1065	1065	4.01
38	A	984	984	2.87
39	A	974	974	0.18
40	A	940	940	0.15
41	A	907	907	3.26
42	A	880	880	4.70
43	A	823	823	1.19
44	A	605	605	1.99
45	A	526	526	2.65
46	A	430	430	1.71
47	A	384	384	0.32
48	A	317	317	0.21
49	A	285	285	1.69
50	A	181	181	1.54
51	A	125	125	1.23

Unscaled Zero Point Vibrational Energy (zpe) 42521.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42521.1 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/STO-3G

A	B	C
0.10797	0.09693	0.05893

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.916	-1.170	-0.543
C2	-1.727	-0.090	0.010
C3	-0.971	1.230	0.402
C4	0.322	1.496	-0.421
C5	1.556	0.739	0.147
C6	1.520	-0.793	-0.092
C7	0.193	-1.484	0.363
H8	-2.459	0.137	-0.789
H9	-2.300	-0.439	0.899
H10	-1.674	2.066	0.262
H11	-0.712	1.204	1.472
H12	0.162	1.215	-1.474
H13	0.537	2.576	-0.394
H14	2.470	1.142	-0.318
H15	1.626	0.939	1.229
H16	1.652	-0.998	-1.166
H17	2.362	-1.262	0.442
H18	-0.032	-1.233	1.419
H19	0.340	-2.581	0.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4596	2.5803	2.9421	3.1994	2.5057	1.4662	2.0369	2.1280	3.4197	3.1203	2.7784	4.0208	4.1066	3.7489	2.6480	3.4240	2.1534	2.0700
C2	1.4596		1.5707	2.6266	3.3891	3.3234	2.3986	1.1073	1.1133	2.1710	2.2000	2.7341	3.5206	4.3863	3.7133	3.6910	4.2754	2.4830	3.2505
C3	2.5803	1.5707		1.5559	2.5873	3.2470	2.9533	2.1969	2.1901	1.1011	1.1008	2.1920	2.1724	3.5168	2.7414	3.7821	4.1622	2.8256	4.0320
C4	2.9421	2.6266	1.5559		1.5552	2.6044	3.0837	3.1169	3.5155	2.1856	2.1761	1.1015	1.1015	2.1791	2.1754	2.9228	3.5374	3.3105	4.1409
C5	3.1994	3.3891	2.5873	1.5552		1.5517	2.6167	4.1666	4.1014	3.4943	2.6670	2.1905	2.1693	1.1017	1.1020	2.1802	2.1778	2.8340	3.5397
C6	2.5057	3.3234	3.2470	2.6044	1.5517		1.5632	4.1448	3.9617	4.3013	3.3782	2.7903	3.5227	2.1682	2.1814	1.1015	1.1020	2.2104	2.1779
C7	1.4662	2.3986	2.9533	3.0837	2.6167	1.5632		3.3146	2.7555	4.0121	3.0447	3.2648	4.1439	3.5419	2.9454	2.1685	2.1815	1.1089	1.1091
H8	2.0369	1.1073	2.1969	3.1169	4.1666	4.1448	3.3146		1.7906	2.3323	3.0497	2.9157	3.8829	5.0521	4.6264	4.2809	5.1684	3.5558	4.0517
H9	2.1280	1.1133	2.1901	3.5155	4.1014	3.9617	2.7555	1.7906		2.6589	2.3554	3.7983	4.3365	5.1701	4.1740	4.4934	4.7558	2.4584	3.4520
H10	3.4197	2.1710	1.1011	2.1856	3.4943	4.3013	4.0121	2.3323	2.6589		1.7701	2.6665	2.3620	4.2853	3.6192	4.7422	5.2345	3.8626	5.0652
H11	3.1203	2.2000	1.1008	2.1761	2.6670	3.3782	3.0447	3.0497	2.3554	1.7701		3.0725	2.6309	3.6510	2.3654	4.1703	4.0730	2.5304	4.0989
H12	2.7784	2.7341	2.1920	1.1015	2.1905	2.7903	3.2648	2.9157	3.7983	2.6665	3.0725		1.7771	2.5817	3.0861	2.6852	3.8270	3.7952	4.1952
H13	4.0208	3.5206	2.1724	1.1015	2.1693	3.5227	4.1439	3.8829	4.3365	2.3620	2.6309	1.7771		2.4079	2.5493	3.8226	4.3316	4.2569	5.2078
H14	4.1066	4.3863	3.5168	2.1791	1.1017	2.1682	3.5419	5.0521	5.1701	4.2853	3.6510	2.5817	2.4079		1.7738	2.4433	2.5243	3.8630	4.3343
H15	3.7489	3.7133	2.7414	2.1754	1.1020	2.1814	2.9454	4.6264	4.1740	3.6192	2.3654	3.0861	2.5493	1.7738		3.0807	2.4512	2.7398	3.8610
H16	2.6480	3.6910	3.7821	2.9228	2.1802	1.1015	2.1685	4.2809	4.4934	4.7422	4.1703	2.6852	3.8226	2.4433	3.0807		1.7777	3.0946	2.5265
H17	3.4240	4.2754	4.1622	3.5374	2.1778	1.1020	2.1815	5.1684	4.7558	5.2345	4.0730	3.8270	4.3316	2.5243	2.4512	1.7777		2.5861	2.4177
H18	2.1534	2.4830	2.8256	3.3105	2.8340	2.2104	1.1089	3.5558	2.4584	3.8626	2.5304	3.7952	4.2569	3.8630	2.7398	3.0946	2.5861		1.7901
H19	2.0700	3.2505	4.0320	4.1409	3.5397	2.1779	1.1091	4.0517	3.4520	5.0652	4.0989	4.1952	5.2078	4.3343	3.8610	2.5265	2.4177	1.7901

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	116.702	O1	C2	H8	104.198
O1	C2	H9	110.881	O1	C7	C6	111.572
O1	C7	H18	112.758	O1	C7	H19	106.160
C2	O1	C7	110.135	C2	C3	C4	114.300
C2	C3	H10	107.387	C2	C3	H11	109.621
C3	C2	H8	109.012	C3	C2	H9	108.161
C3	C4	C5	112.539	C3	C4	H12	109.976
C3	C4	H13	108.457	C4	C3	H10	109.495
C4	C3	H11	108.782	C4	C5	C6	113.912
C4	C5	H14	109.006	C4	C5	H15	108.706
C5	C4	H12	109.903	C5	C4	H13	108.266
C5	C6	C7	114.292	C5	C6	H16	109.339
C5	C6	H17	109.124	C6	C5	H14	108.403
C6	C5	H15	109.402	C6	C7	H18	110.476
C6	C7	H19	107.964	C7	C6	H16	107.671
C7	C6	H17	108.639	H8	C2	H9	107.482
H10	C3	H11	107.007	H12	C4	H13	107.548
H14	C5	H15	107.201	H16	C6	H17	107.563
H18	C7	H19	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.203
2	C	-0.045
3	C	-0.144
4	C	-0.134
5	C	-0.132
6	C	-0.140
7	C	-0.047
8	H	0.076
9	H	0.063
10	H	0.073
11	H	0.067
12	H	0.075
13	H	0.070
14	H	0.070
15	H	0.065
16	H	0.075
17	H	0.070
18	H	0.068
19	H	0.074

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

	x	y	z	Total
	0.353	0.702	0.980	1.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.950	-1.794	-0.746
y	-1.794	-42.091	-1.468
z	-0.746	-1.468	-41.676

Traceless
	x	y	z
x	0.934	-1.794	-0.746
y	-1.794	-0.778	-1.468
z	-0.746	-1.468	-0.156

Polar
3z²-r²	-0.311
x²-y²	1.142
xy	-1.794
xz	-0.746
yz	-1.468

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

	x	y	z
x	5.730	-0.427	0.059
y	-0.427	5.430	-0.080
z	0.059	-0.080	4.553

<r²> (average value of r²) Å²

<r²>	215.000
(<r²>)^1/2	14.663

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)