CCCBDB calculation results Page

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

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-310.943073
Energy at 298.15K
HF Energy	-310.943073
Nuclear repulsion energy	332.143431

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	65.31
2	A	3151	3151	66.04
3	A	3139	3139	90.50
4	A	3130	3130	33.42
5	A	3119	3119	38.22
6	A	3112	3112	56.23
7	A	3076	3076	25.39
8	A	3072	3072	64.53
9	A	3068	3068	79.66
10	A	3051	3051	32.11
11	A	3047	3047	52.47
12	A	3045	3045	66.79
13	A	1553	1553	16.78
14	A	1536	1536	4.67
15	A	1535	1535	11.26
16	A	1531	1531	7.09
17	A	1527	1527	5.39
18	A	1513	1513	8.68
19	A	1440	1440	0.52
20	A	1429	1429	2.27
21	A	1424	1424	4.78
22	A	1417	1417	1.89
23	A	1411	1411	1.90
24	A	1403	1403	3.15
25	A	1338	1338	6.95
26	A	1332	1332	2.53
27	A	1309	1309	3.46
28	A	1285	1285	14.85
29	A	1263	1263	1.02
30	A	1232	1232	3.90
31	A	1190	1190	58.71
32	A	1165	1165	3.06
33	A	1147	1147	31.79
34	A	1081	1081	16.82
35	A	1059	1059	8.61
36	A	1034	1034	12.43
37	A	1010	1010	14.78
38	A	932	932	0.51
39	A	918	918	4.08
40	A	870	870	0.93
41	A	844	844	2.97
42	A	825	825	13.01
43	A	762	762	1.94
44	A	567	567	7.92
45	A	514	514	2.77
46	A	414	414	2.82
47	A	355	355	1.07
48	A	326	326	0.42
49	A	280	280	4.01
50	A	198	198	2.00
51	A	124	124	6.53

Unscaled Zero Point Vibrational Energy (zpe) 39127.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39127.6 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 wB97X-D/SDD

A	B	C
0.10919	0.09860	0.05939

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-1.246	-0.468
C2	-1.724	-0.213	-0.058
C3	-1.079	1.102	0.422
C4	0.170	1.529	-0.380
C5	1.469	0.867	0.128
C6	1.569	-0.649	-0.129
C7	0.370	-1.465	0.375
H8	-2.323	-0.033	-0.955
H9	-2.389	-0.607	0.727
H10	-1.852	1.879	0.358
H11	-0.808	1.026	1.484
H12	0.025	1.298	-1.443
H13	0.286	2.617	-0.299
H14	2.330	1.355	-0.346
H15	1.558	1.059	1.208
H16	1.654	-0.836	-1.206
H17	2.484	-1.034	0.341
H18	0.144	-1.238	1.428
H19	0.587	-2.534	0.296

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4504	2.5272	2.9382	3.1521	2.4588	1.4523	2.0131	2.0941	3.4013	2.9953	2.8449	4.0140	4.0660	3.6940	2.5884	3.3813	2.1150	2.0358
C2	1.4504		1.5413	2.5933	3.3766	3.3223	2.4777	1.0935	1.1007	2.1366	2.1796	2.6954	3.4796	4.3569	3.7407	3.6226	4.3060	2.5977	3.2940
C3	2.5272	1.5413		1.5442	2.5764	3.2216	2.9477	2.1747	2.1738	1.0975	1.0982	2.1765	2.1631	3.5041	2.7520	3.7255	4.1551	2.8250	4.0009
C4	2.9382	2.5933	1.5442		1.5447	2.6004	3.0936	2.9971	3.5112	2.1799	2.1634	1.0976	1.0971	2.1678	2.1607	2.9121	3.5277	3.3048	4.1395
C5	3.1521	3.3766	2.5764	1.5447		1.5403	2.5895	4.0455	4.1730	3.4795	2.6552	2.1775	2.1556	1.0975	1.1002	2.1712	2.1651	2.8061	3.5172
C6	2.4588	3.3223	3.2216	2.6004	1.5403		1.5350	4.0258	4.0489	4.2806	3.3247	2.8108	3.5126	2.1549	2.1686	1.0969	1.0987	2.1909	2.1675
C7	1.4523	2.4777	2.9477	3.0936	2.5895	1.5350		3.3273	2.9103	4.0142	2.9699	3.3254	4.1376	3.5093	2.9109	2.1320	2.1576	1.1010	1.0935
H8	2.0131	1.0935	2.1747	2.9971	4.0455	4.0258	3.3273		1.7780	2.3660	3.0596	2.7432	3.7756	4.8939	4.5750	4.0657	5.0784	3.6356	4.0358
H9	2.0941	1.1007	2.1738	3.5112	4.1730	4.0489	2.9103	1.7780		2.5691	2.3949	3.7635	4.3121	5.2218	4.3104	4.4873	4.9064	2.7028	3.5710
H10	3.4013	2.1366	1.0975	2.1799	3.4795	4.2806	4.0142	2.3660	2.5691		1.7559	2.6652	2.3548	4.2729	3.6083	4.7020	5.2233	3.8522	5.0417
H11	2.9953	2.1796	1.0982	2.1634	2.6552	3.3247	2.9699	3.0596	2.3949	1.7559		3.0551	2.6279	3.6476	2.3822	4.0947	4.0481	2.4563	4.0032
H12	2.8449	2.6954	2.1765	1.0976	2.1775	2.8108	3.3254	2.7432	3.7635	2.6652	3.0551		1.7647	2.5533	3.0715	2.6956	3.8301	3.8326	4.2457
H13	4.0140	3.4796	2.1631	1.0971	2.1556	3.5126	4.1376	3.7756	4.3121	2.3548	2.6279	1.7647		2.4027	2.5134	3.8233	4.3095	4.2260	5.1935
H14	4.0660	4.3569	3.5041	2.1678	1.0975	2.1549	3.5093	4.8939	5.2218	4.2729	3.6476	2.5533	2.4027		1.7605	2.4491	2.4912	3.8275	4.3102
H15	3.6940	3.7407	2.7520	2.1607	1.1002	2.1686	2.9109	4.5750	4.3104	3.6083	2.3822	3.0715	2.5134	1.7605		3.0705	2.4474	2.7056	3.8315
H16	2.5884	3.6226	3.7255	2.9121	2.1712	1.0969	2.1320	4.0657	4.4873	4.7020	4.0947	2.6956	3.8233	2.4491	3.0705		1.7668	3.0631	2.5061
H17	3.3813	4.3060	4.1551	3.5277	2.1651	1.0987	2.1576	5.0784	4.9064	5.2233	4.0481	3.8301	4.3095	2.4912	2.4474	1.7668		2.5879	2.4186
H18	2.1150	2.5977	2.8250	3.3048	2.8061	2.1909	1.1010	3.6356	2.7028	3.8522	2.4563	3.8326	4.2260	3.8275	2.7056	3.0631	2.5879		1.7767
H19	2.0358	3.2940	4.0009	4.1395	3.5172	2.1675	1.0935	4.0358	3.5710	5.0417	4.0032	4.2457	5.1935	4.3102	3.8315	2.5061	2.4186	1.7767

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.257	O1	C2	H8	103.734
O1	C2	H9	109.582	O1	C7	C6	110.757
O1	C7	H18	111.114	O1	C7	H19	105.321
C2	O1	C7	117.203	C2	C3	C4	114.382
C2	C3	H10	106.930	C2	C3	H11	110.206
C3	C2	H8	110.096	C3	C2	H9	109.602
C3	C4	C5	113.035	C3	C4	H12	109.791
C3	C4	H13	108.776	C4	C3	H10	110.061
C4	C3	H11	108.738	C4	C5	C6	114.894
C4	C5	H14	109.085	C4	C5	H15	108.385
C5	C4	H12	109.830	C5	C4	H13	108.171
C5	C6	C7	114.706	C5	C6	H16	109.690
C5	C6	H17	109.106	C6	C5	H14	108.387
C6	C5	H15	109.296	C6	C7	H18	111.368
C6	C7	H19	109.955	C7	C6	H16	107.022
C7	C6	H17	108.885	H8	C2	H9	108.251
H10	C3	H11	106.208	H12	C4	H13	107.043
H14	C5	H15	106.468	H16	C6	H17	107.160
H18	C7	H19	108.114

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.337
2	C	-0.251
3	C	-0.411
4	C	-0.335
5	C	-0.368
6	C	-0.352
7	C	-0.223
8	H	0.205
9	H	0.180
10	H	0.206
11	H	0.183
12	H	0.194
13	H	0.189
14	H	0.195
15	H	0.171
16	H	0.202
17	H	0.178
18	H	0.165
19	H	0.207

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

	x	y	z	Total
	0.481	1.281	1.370	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.264	-2.994	-0.842
y	-2.994	-45.515	-2.490
z	-0.842	-2.490	-44.410

Traceless
	x	y	z
x	2.699	-2.994	-0.842
y	-2.994	-2.178	-2.490
z	-0.842	-2.490	-0.521

Polar
3z²-r²	-1.041
x²-y²	3.251
xy	-2.994
xz	-0.842
yz	-2.490

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

	x	y	z
x	10.037	-0.393	-0.004
y	-0.393	9.416	-0.108
z	-0.004	-0.108	8.227

<r²> (average value of r²) Å²

<r²>	214.515
(<r²>)^1/2	14.646

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)