CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-311.069547
Energy at 298.15K
HF Energy	-311.069547
Nuclear repulsion energy	336.108344

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2967	77.70
2	A	3097	2956	88.76
3	A	3093	2952	10.48
4	A	3088	2947	75.42
5	A	3080	2940	25.11
6	A	3075	2935	46.42
7	A	3050	2911	16.21
8	A	3047	2908	34.23
9	A	3044	2905	36.01
10	A	3029	2891	24.39
11	A	3016	2878	45.33
12	A	2996	2860	83.27
13	A	1532	1462	7.19
14	A	1521	1451	5.40
15	A	1510	1441	7.81
16	A	1506	1437	6.87
17	A	1501	1432	5.26
18	A	1487	1419	4.04
19	A	1436	1370	4.00
20	A	1418	1353	8.10
21	A	1413	1348	1.63
22	A	1406	1341	3.68
23	A	1397	1333	0.27
24	A	1374	1312	0.11
25	A	1347	1286	3.47
26	A	1334	1273	14.25
27	A	1306	1246	4.55
28	A	1287	1228	19.37
29	A	1256	1198	2.25
30	A	1222	1166	6.76
31	A	1195	1140	104.72
32	A	1149	1096	18.50
33	A	1132	1080	3.77
34	A	1062	1014	4.87
35	A	1043	995	8.87
36	A	1034	987	14.68
37	A	998	953	8.79
38	A	917	875	3.12
39	A	913	872	0.78
40	A	871	831	2.50
41	A	840	802	4.89
42	A	821	784	6.56
43	A	769	734	1.06
44	A	571	545	6.08
45	A	504	481	2.25
46	A	416	397	1.63
47	A	355	339	0.62
48	A	321	306	0.13
49	A	273	260	2.40
50	A	191	183	2.27
51	A	139	133	2.40

Unscaled Zero Point Vibrational Energy (zpe) 38742.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 36975.7 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 mPW1PW91/6-311G*

A	B	C
0.11173	0.10131	0.06095

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.780	-1.194	-0.490
C2	-1.689	-0.219	-0.035
C3	-1.063	1.105	0.406
C4	0.183	1.513	-0.381
C5	1.461	0.841	0.128
C6	1.546	-0.665	-0.099
C7	0.325	-1.454	0.349
H8	-2.353	-0.051	-0.886
H9	-2.305	-0.626	0.782
H10	-1.836	1.876	0.318
H11	-0.807	1.070	1.471
H12	0.044	1.301	-1.447
H13	0.313	2.596	-0.298
H14	2.329	1.315	-0.342
H15	1.552	1.051	1.202
H16	1.684	-0.872	-1.166
H17	2.434	-1.059	0.410
H18	0.078	-1.252	1.401
H19	0.529	-2.525	0.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4090	2.4846	2.8758	3.0902	2.4183	1.4124	1.9841	2.0653	3.3462	2.9960	2.7966	3.9501	3.9984	3.6535	2.5755	3.3412	2.0779	2.0147
C2	1.4090		1.5300	2.5742	3.3276	3.2670	2.3939	1.0924	1.1003	2.1299	2.1695	2.7033	3.4649	4.3120	3.6945	3.6171	4.2316	2.5005	3.2139
C3	2.4846	1.5300		1.5295	2.5524	3.1934	2.9120	2.1612	2.1636	1.0952	1.0959	2.1670	2.1476	3.4796	2.7339	3.7315	4.1125	2.8020	3.9665
C4	2.8758	2.5742	1.5295		1.5300	2.5845	3.0584	3.0222	3.4811	2.1676	2.1470	1.0953	1.0945	2.1548	2.1428	2.9243	3.5077	3.2913	4.1041
C5	3.0902	3.3276	2.5524	1.5300		1.5258	2.5701	4.0457	4.0938	3.4601	2.6457	2.1677	2.1396	1.0951	1.0977	2.1583	2.1535	2.8133	3.4958
C6	2.4183	3.2670	3.1934	2.5845	1.5258		1.5212	4.0252	3.9510	4.2510	3.3190	2.8178	3.4924	2.1429	2.1535	1.0953	1.0964	2.1794	2.1516
C7	1.4124	2.3939	2.9120	3.0584	2.5701	1.5212		3.2660	2.7913	3.9700	2.9852	3.3005	4.1015	3.4868	2.9168	2.1164	2.1465	1.0989	1.0935
H8	1.9841	1.0924	2.1612	3.0222	4.0457	4.0252	3.2660		1.7644	2.3305	3.0333	2.8083	3.8030	4.9073	4.5632	4.1289	5.0609	3.5473	3.9694
H9	2.0653	1.1003	2.1636	3.4811	4.0938	3.9510	2.7913	1.7644		2.5877	2.3652	3.7676	4.2899	5.1480	4.2269	4.4456	4.7735	2.5409	3.4499
H10	3.3462	2.1299	1.0952	2.1676	3.4601	4.2510	3.9700	2.3305	2.5877		1.7429	2.6414	2.3485	4.2537	3.5971	4.7053	5.1822	3.8243	4.9966
H11	2.9960	2.1695	1.0959	2.1470	2.6457	3.3190	2.9852	3.0333	2.3652	1.7429		3.0483	2.5915	3.6309	2.3749	4.1145	4.0206	2.4865	4.0198
H12	2.7966	2.7033	2.1670	1.0953	2.1677	2.8178	3.3005	2.8083	3.7676	2.6414	3.0483		1.7522	2.5383	3.0581	2.7367	3.8380	3.8249	4.2205
H13	3.9501	3.4649	2.1476	1.0945	2.1396	3.4924	4.1015	3.8030	4.2899	2.3485	2.5915	1.7522		2.3889	2.4842	3.8287	4.2847	4.2136	5.1570
H14	3.9984	4.3120	3.4796	2.1548	1.0951	2.1429	3.4868	4.9073	5.1480	4.2537	3.6309	2.5383	2.3889		1.7480	2.4241	2.4921	3.8333	4.2846
H15	3.6535	3.6945	2.7339	2.1428	1.0977	2.1535	2.9168	4.5632	4.2269	3.5971	2.3749	3.0581	2.4842	1.7480		3.0528	2.4201	2.7421	3.8354
H16	2.5755	3.6171	3.7315	2.9243	2.1583	1.0953	2.1164	4.1289	4.4456	4.7053	4.1145	2.7367	3.8287	2.4241	3.0528		1.7552	3.0512	2.4742
H17	3.3412	4.2316	4.1125	3.5077	2.1535	1.0964	2.1465	5.0609	4.7735	5.1822	4.0206	3.8380	4.2847	2.4921	2.4201	1.7552		2.5632	2.4086
H18	2.0779	2.5005	2.8020	3.2913	2.8133	2.1794	1.0989	3.5473	2.5409	3.8243	2.4865	3.8249	4.2136	3.8333	2.7421	3.0512	2.5632		1.7627
H19	2.0147	3.2139	3.9665	4.1041	3.4958	2.1516	1.0935	3.9694	3.4499	4.9966	4.0198	4.2205	5.1570	4.2846	3.8354	2.4742	2.4086	1.7627

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.364	O1	C2	H8	104.260
O1	C2	H9	110.180	O1	C7	C6	110.989
O1	C7	H18	111.052	O1	C7	H19	106.329
C2	O1	C7	116.092	C2	C3	C4	114.575
C2	C3	H10	107.292	C2	C3	H11	110.331
C3	C2	H8	109.881	C3	C2	H9	109.599
C3	C4	C5	113.074	C3	C4	H12	110.199
C3	C4	H13	108.729	C4	C3	H10	110.251
C4	C3	H11	108.599	C4	C5	C6	115.507
C4	C5	H14	109.217	C4	C5	H15	108.138
C5	C4	H12	110.218	C5	C4	H13	108.073
C5	C6	C7	115.018	C5	C6	H16	109.772
C5	C6	H17	109.325	C6	C5	H14	108.573
C6	C5	H15	109.249	C6	C7	H18	111.553
C6	C7	H19	109.670	C7	C6	H16	106.845
C7	C6	H17	109.096	H8	C2	H9	107.154
H10	C3	H11	105.401	H12	C4	H13	106.286
H14	C5	H15	105.715	H16	C6	H17	106.423
H18	C7	H19	107.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.342
2	C	-0.210
3	C	-0.513
4	C	-0.422
5	C	-0.450
6	C	-0.429
7	C	-0.244
8	H	0.213
9	H	0.204
10	H	0.227
11	H	0.222
12	H	0.229
13	H	0.223
14	H	0.223
15	H	0.213
16	H	0.225
17	H	0.212
18	H	0.199
19	H	0.220

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

	x	y	z	Total
	0.308	0.844	0.984	1.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.601	-2.171	-0.526
y	-2.171	-45.563	-1.804
z	-0.526	-1.804	-45.164

Traceless
	x	y	z
x	1.763	-2.171	-0.526
y	-2.171	-1.180	-1.804
z	-0.526	-1.804	-0.583

Polar
3z²-r²	-1.165
x²-y²	1.962
xy	-2.171
xz	-0.526
yz	-1.804

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

	x	y	z
x	11.000	-0.362	-0.096
y	-0.362	10.310	-0.182
z	-0.096	-0.182	9.036

<r²> (average value of r²) Å²

<r²>	210.720
(<r²>)^1/2	14.516

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)