CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-311.001589
Energy at 298.15K
HF Energy	-311.001589
Nuclear repulsion energy	335.079236

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2959	91.99
2	A	3104	2956	28.87
3	A	3099	2952	14.64
4	A	3092	2945	65.20
5	A	3089	2942	45.37
6	A	3083	2937	16.59
7	A	3051	2906	18.02
8	A	3049	2905	15.72
9	A	3045	2901	45.10
10	A	3031	2887	25.18
11	A	3005	2863	45.18
12	A	2984	2843	79.72
13	A	1502	1431	6.19
14	A	1482	1412	2.28
15	A	1479	1409	7.40
16	A	1471	1401	7.52
17	A	1466	1397	4.82
18	A	1456	1387	1.97
19	A	1425	1357	7.11
20	A	1410	1343	1.16
21	A	1408	1341	11.77
22	A	1398	1331	4.06
23	A	1388	1323	0.64
24	A	1362	1297	0.86
25	A	1333	1270	9.44
26	A	1321	1258	15.30
27	A	1297	1235	4.56
28	A	1277	1216	28.98
29	A	1248	1189	2.71
30	A	1218	1161	10.17
31	A	1203	1146	99.18
32	A	1142	1088	5.71
33	A	1137	1083	4.81
34	A	1066	1015	6.22
35	A	1043	993	15.74
36	A	1039	990	4.46
37	A	998	950	6.82
38	A	920	876	3.49
39	A	912	869	0.36
40	A	876	834	2.33
41	A	845	805	4.85
42	A	822	783	5.12
43	A	770	733	0.97
44	A	576	549	5.52
45	A	514	489	2.00
46	A	425	405	1.68
47	A	366	348	0.53
48	A	330	314	0.16
49	A	279	266	2.10
50	A	199	190	1.94
51	A	131	125	2.50

Unscaled Zero Point Vibrational Energy (zpe) 38634.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 36803.1 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/cc-pVDZ

A	B	C
0.11109	0.10079	0.06064

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.787	-1.195	-0.489
C2	-1.692	-0.215	-0.035
C3	-1.062	1.113	0.405
C4	0.190	1.516	-0.382
C5	1.467	0.839	0.131
C6	1.547	-0.671	-0.102
C7	0.320	-1.459	0.349
H8	-2.360	-0.043	-0.893
H9	-2.317	-0.616	0.789
H10	-1.839	1.889	0.313
H11	-0.804	1.077	1.478
H12	0.049	1.300	-1.455
H13	0.324	2.607	-0.297
H14	2.345	1.313	-0.340
H15	1.555	1.045	1.214
H16	1.679	-0.875	-1.178
H17	2.439	-1.073	0.409
H18	0.079	-1.254	1.411
H19	0.524	-2.538	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4094	2.4905	2.8843	3.0989	2.4231	1.4131	1.9910	2.0765	3.3558	3.0057	2.8029	3.9656	4.0147	3.6608	2.5807	3.3506	2.0892	2.0225
C2	1.4094		1.5346	2.5815	3.3349	3.2719	2.3961	1.1007	1.1091	2.1376	2.1790	2.7102	3.4785	4.3271	3.7001	3.6208	4.2424	2.5114	3.2240
C3	2.4905	1.5346		1.5334	2.5586	3.2007	2.9193	2.1694	2.1708	1.1024	1.1040	2.1751	2.1558	3.4925	2.7393	3.7376	4.1267	2.8132	3.9821
C4	2.8843	2.5815	1.5334		1.5339	2.5894	3.0663	3.0324	3.4940	2.1773	2.1553	1.1037	1.1018	2.1642	2.1520	2.9269	3.5194	3.3023	4.1191
C5	3.0989	3.3349	2.5586	1.5339		1.5299	2.5773	4.0585	4.1077	3.4739	2.6521	2.1770	2.1482	1.1024	1.1057	2.1664	2.1624	2.8192	3.5085
C6	2.4231	3.2719	3.2007	2.5894	1.5299		1.5262	4.0351	3.9659	4.2650	3.3288	2.8214	3.5039	2.1514	2.1621	1.1033	1.1034	2.1872	2.1602
C7	1.4131	2.3961	2.9193	3.0663	2.5773	1.5262		3.2750	2.8030	3.9832	2.9944	3.3071	4.1163	3.5006	2.9223	2.1266	2.1546	1.1079	1.1014
H8	1.9910	1.1007	2.1694	3.0324	4.0585	4.0351	3.2750		1.7776	2.3359	3.0491	2.8144	3.8184	4.9268	4.5766	4.1336	5.0774	3.5668	3.9850
H9	2.0765	1.1091	2.1708	3.4940	4.1077	3.9659	2.8030	1.7776		2.5942	2.3728	3.7825	4.3064	5.1698	4.2347	4.4621	4.7929	2.5564	3.4693
H10	3.3558	2.1376	1.1024	2.1773	3.4739	4.2650	3.9832	2.3359	2.5942		1.7575	2.6529	2.3598	4.2732	3.6115	4.7157	5.2039	3.8423	5.0177
H11	3.0057	2.1790	1.1040	2.1553	2.6521	3.3288	2.9944	3.0491	2.3728	1.7575		3.0634	2.6016	3.6437	2.3743	4.1272	4.0351	2.4936	4.0370
H12	2.8029	2.7102	2.1751	1.1037	2.1770	2.8214	3.3071	2.8144	3.7825	2.6529	3.0634		1.7677	2.5523	3.0749	2.7318	3.8492	3.8392	4.2325
H13	3.9656	3.4785	2.1558	1.1018	2.1482	3.5039	4.1163	3.8184	4.3064	2.3598	2.6016	1.7677		2.3994	2.4973	3.8380	4.3023	4.2291	5.1790
H14	4.0147	4.3271	3.4925	2.1642	1.1024	2.1514	3.5006	4.9268	5.1698	4.2732	3.6437	2.5523	2.3994		1.7628	2.4350	2.5022	3.8454	4.3021
H15	3.6608	3.7001	2.7393	2.1520	1.1057	2.1621	2.9223	4.5766	4.2347	3.6115	2.3743	3.0749	2.4973	1.7628		3.0690	2.4317	2.7392	3.8465
H16	2.5807	3.6208	3.7376	2.9269	2.1664	1.1033	2.1266	4.1336	4.4621	4.7157	4.1272	2.7318	3.8380	2.4350	3.0690		1.7705	3.0675	2.4875
H17	3.3506	4.2424	4.1267	3.5194	2.1624	1.1034	2.1546	5.0774	4.7929	5.2039	4.0351	3.8492	4.3023	2.5022	2.4317	1.7705		2.5701	2.4152
H18	2.0892	2.5114	2.8132	3.3023	2.8192	2.1872	1.1079	3.5668	2.5564	3.8423	2.4936	3.8392	4.2291	3.8454	2.7392	3.0675	2.5701		1.7765
H19	2.0225	3.2240	3.9821	4.1191	3.5085	2.1602	1.1014	3.9850	3.4693	5.0177	4.0370	4.2325	5.1790	4.3021	3.8465	2.4875	2.4152	1.7765

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.476	O1	C2	H8	104.292
O1	C2	H9	110.506	O1	C7	C6	110.992
O1	C7	H18	111.356	O1	C7	H19	106.429
C2	O1	C7	116.182	C2	C3	C4	114.582
C2	C3	H10	107.171	C2	C3	H11	110.275
C3	C2	H8	109.719	C3	C2	H9	109.337
C3	C4	C5	113.051	C3	C4	H12	110.071
C3	C4	H13	108.678	C4	C3	H10	110.318
C4	C3	H11	108.518	C4	C5	C6	115.373
C4	C5	H14	109.259	C4	C5	H15	108.132
C5	C4	H12	110.187	C5	C4	H13	108.063
C5	C6	C7	114.986	C5	C6	H16	109.655
C5	C6	H17	109.338	C6	C5	H14	108.545
C6	C5	H15	109.182	C6	C7	H18	111.275
C6	C7	H19	109.530	C7	C6	H16	106.842
C7	C6	H17	108.977	H8	C2	H9	107.108
H10	C3	H11	105.605	H12	C4	H13	106.550
H14	C5	H15	105.942	H16	C6	H17	106.707
H18	C7	H19	107.049

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.338
2	C	0.140
3	C	-0.106
4	C	-0.032
5	C	-0.057
6	C	-0.053
7	C	0.128
8	H	0.037
9	H	0.019
10	H	0.029
11	H	0.025
12	H	0.032
13	H	0.025
14	H	0.024
15	H	0.023
16	H	0.037
17	H	0.021
18	H	0.011
19	H	0.034

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

	x	y	z	Total
	0.303	0.780	0.901	1.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.455	-2.055	-0.478
y	-2.055	-45.263	-1.682
z	-0.478	-1.682	-44.967

Traceless
	x	y	z
x	1.660	-2.055	-0.478
y	-2.055	-1.052	-1.682
z	-0.478	-1.682	-0.608

Polar
3z²-r²	-1.215
x²-y²	1.808
xy	-2.055
xz	-0.478
yz	-1.682

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

	x	y	z
x	10.898	-0.362	-0.089
y	-0.362	10.245	-0.199
z	-0.089	-0.199	8.992

<r²> (average value of r²) Å²

<r²>	211.630
(<r²>)^1/2	14.548

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)