CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-311.065279
Energy at 298.15K
HF Energy	-311.065279
Nuclear repulsion energy	335.630999

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2971	72.53
2	A	3098	2963	67.00
3	A	3093	2959	4.98
4	A	3090	2956	80.14
5	A	3082	2948	36.14
6	A	3077	2943	30.01
7	A	3048	2916	19.79
8	A	3046	2913	13.10
9	A	3042	2910	49.92
10	A	3029	2897	24.63
11	A	3004	2874	47.17
12	A	2991	2861	78.11
13	A	1526	1460	8.24
14	A	1506	1441	2.25
15	A	1503	1438	8.44
16	A	1496	1431	8.35
17	A	1490	1425	4.27
18	A	1482	1417	3.23
19	A	1431	1369	4.65
20	A	1415	1354	7.66
21	A	1413	1352	2.28
22	A	1403	1342	1.84
23	A	1397	1336	0.30
24	A	1375	1315	0.12
25	A	1343	1285	7.37
26	A	1330	1272	12.39
27	A	1303	1247	5.10
28	A	1284	1228	18.96
29	A	1255	1200	2.32
30	A	1225	1171	5.41
31	A	1196	1144	109.55
32	A	1146	1096	14.36
33	A	1130	1080	3.57
34	A	1061	1015	3.74
35	A	1046	1000	10.09
36	A	1033	988	14.07
37	A	1000	956	8.37
38	A	918	878	1.95
39	A	914	874	1.90
40	A	871	833	2.90
41	A	843	806	4.74
42	A	821	785	5.83
43	A	766	733	1.17
44	A	576	551	6.57
45	A	515	493	1.94
46	A	426	407	1.84
47	A	364	348	0.55
48	A	325	310	0.18
49	A	280	268	2.47
50	A	198	190	2.22
51	A	129	124	2.68

Unscaled Zero Point Vibrational Energy (zpe) 38719.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 37035.6 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/6-311G**

A	B	C
0.11141	0.10096	0.06075

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.783	-1.196	-0.489
C2	-1.693	-0.219	-0.035
C3	-1.064	1.109	0.407
C4	0.185	1.515	-0.384
C5	1.464	0.843	0.131
C6	1.549	-0.667	-0.101
C7	0.325	-1.457	0.349
H8	-2.355	-0.047	-0.888
H9	-2.308	-0.622	0.784
H10	-1.836	1.880	0.316
H11	-0.805	1.069	1.472
H12	0.045	1.293	-1.448
H13	0.315	2.598	-0.302
H14	2.333	1.316	-0.338
H15	1.549	1.047	1.206
H16	1.682	-0.868	-1.170
H17	2.435	-1.062	0.409
H18	0.083	-1.252	1.402
H19	0.529	-2.528	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4101	2.4884	2.8799	3.0968	2.4229	1.4134	1.9869	2.0678	3.3487	2.9950	2.7922	3.9539	4.0054	3.6528	2.5790	3.3441	2.0810	2.0167
C2	1.4101		1.5342	2.5794	3.3351	3.2739	2.3986	1.0927	1.1009	2.1323	2.1716	2.7017	3.4695	4.3195	3.6951	3.6199	4.2370	2.5079	3.2193
C3	2.4884	1.5342		1.5331	2.5569	3.1999	2.9182	2.1632	2.1646	1.0949	1.0962	2.1686	2.1500	3.4839	2.7328	3.7331	4.1178	2.8069	3.9732
C4	2.8799	2.5794	1.5331		1.5336	2.5880	3.0639	3.0239	3.4850	2.1700	2.1497	1.0957	1.0943	2.1576	2.1463	2.9213	3.5113	3.2943	4.1089
C5	3.0968	3.3351	2.5569	1.5336		1.5296	2.5760	4.0514	4.0992	3.4643	2.6451	2.1701	2.1424	1.0949	1.0979	2.1600	2.1559	2.8123	3.5007
C6	2.4229	3.2739	3.1999	2.5880	1.5296		1.5255	4.0303	3.9583	4.2566	3.3207	2.8133	3.4961	2.1451	2.1560	1.0955	1.0962	2.1799	2.1540
C7	1.4134	2.3986	2.9182	3.0639	2.5760	1.5255		3.2706	2.7966	3.9755	2.9859	3.2965	4.1073	3.4923	2.9165	2.1209	2.1481	1.1001	1.0936
H8	1.9869	1.0927	2.1632	3.0239	4.0514	4.0303	3.2706		1.7684	2.3304	3.0353	2.8045	3.8035	4.9129	4.5629	4.1293	5.0651	3.5553	3.9753
H9	2.0678	1.1009	2.1646	3.4850	4.0992	3.9583	2.7966	1.7684		2.5882	2.3644	3.7659	4.2930	5.1534	4.2240	4.4504	4.7789	2.5496	3.4580
H10	3.3487	2.1323	1.0949	2.1700	3.4643	4.2566	3.9755	2.3304	2.5882		1.7482	2.6444	2.3507	4.2577	3.5976	4.7049	5.1871	3.8301	5.0027
H11	2.9950	2.1716	1.0962	2.1497	2.6451	3.3207	2.9859	3.0353	2.3644	1.7482		3.0485	2.5962	3.6307	2.3686	4.1125	4.0207	2.4854	4.0215
H12	2.7922	2.7017	2.1686	1.0957	2.1701	2.8133	3.2965	2.8045	3.7659	2.6444	3.0485		1.7574	2.5435	3.0604	2.7250	3.8347	3.8206	4.2150
H13	3.9539	3.4695	2.1500	1.0943	2.1424	3.4961	4.1073	3.8035	4.2930	2.3507	2.5962	1.7574		2.3913	2.4908	3.8254	4.2892	4.2167	5.1620
H14	4.0054	4.3195	3.4839	2.1576	1.0949	2.1451	3.4923	4.9129	5.1534	4.2577	3.6307	2.5435	2.3913		1.7527	2.4257	2.4944	3.8317	4.2889
H15	3.6528	3.6951	2.7328	2.1463	1.0979	2.1560	2.9165	4.5629	4.2240	3.5976	2.3686	3.0604	2.4908	1.7527		3.0548	2.4229	2.7332	3.8352
H16	2.5790	3.6199	3.7331	2.9213	2.1600	1.0955	2.1209	4.1293	4.4504	4.7049	4.1125	2.7250	3.8254	2.4257	3.0548		1.7600	3.0531	2.4793
H17	3.3441	4.2370	4.1178	3.5113	2.1559	1.0962	2.1481	5.0651	4.7789	5.1871	4.0207	3.8347	4.2892	2.4944	2.4229	1.7600		2.5601	2.4090
H18	2.0810	2.5079	2.8069	3.2943	2.8123	2.1799	1.1001	3.5553	2.5496	3.8301	2.4854	3.8206	4.2167	3.8317	2.7332	3.0531	2.5601		1.7668
H19	2.0167	3.2193	3.9732	4.1089	3.5007	2.1540	1.0936	3.9753	3.4580	5.0027	4.0215	4.2150	5.1620	4.2889	3.8352	2.4793	2.4090	1.7668

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.315	O1	C2	H8	104.380
O1	C2	H9	110.267	O1	C7	C6	111.002
O1	C7	H18	111.164	O1	C7	H19	106.413
C2	O1	C7	116.319	C2	C3	C4	114.483
C2	C3	H10	107.211	C2	C3	H11	110.186
C3	C2	H8	109.723	C3	C2	H9	109.360
C3	C4	C5	112.975	C3	C4	H12	110.050
C3	C4	H13	108.678	C4	C3	H10	110.208
C4	C3	H11	108.552	C4	C5	C6	115.316
C4	C5	H14	109.199	C4	C5	H15	108.148
C5	C4	H12	110.130	C5	C4	H13	108.051
C5	C6	C7	114.952	C5	C6	H16	109.631
C5	C6	H17	109.267	C6	C5	H14	108.498
C6	C5	H15	109.170	C6	C7	H18	111.216
C6	C7	H19	109.551	C7	C6	H16	106.888
C7	C6	H17	108.937	H8	C2	H9	107.437
H10	C3	H11	105.857	H12	C4	H13	106.733
H14	C5	H15	106.123	H16	C6	H17	106.847
H18	C7	H19	107.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.369
2	C	-0.003
3	C	-0.309
4	C	-0.228
5	C	-0.245
6	C	-0.228
7	C	-0.035
8	H	0.118
9	H	0.108
10	H	0.127
11	H	0.119
12	H	0.127
13	H	0.122
14	H	0.123
15	H	0.112
16	H	0.125
17	H	0.114
18	H	0.097
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
	0.308	0.834	0.990	1.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.565	-2.178	-0.541
y	-2.178	-45.550	-1.842
z	-0.541	-1.842	-45.236

Traceless
	x	y	z
x	1.828	-2.178	-0.541
y	-2.178	-1.150	-1.842
z	-0.541	-1.842	-0.679

Polar
3z²-r²	-1.358
x²-y²	1.985
xy	-2.178
xz	-0.541
yz	-1.842

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

	x	y	z
x	11.104	-0.354	-0.099
y	-0.354	10.441	-0.186
z	-0.099	-0.186	9.191

<r²> (average value of r²) Å²

<r²>	211.231
(<r²>)^1/2	14.534

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)