CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-311.042452
Energy at 298.15K
HF Energy	-311.042452
Nuclear repulsion energy	335.449727

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2982	76.59
2	A	3105	2976	60.17
3	A	3101	2972	6.36
4	A	3096	2967	71.61
5	A	3090	2961	15.61
6	A	3086	2957	39.34
7	A	3053	2926	17.04
8	A	3052	2925	36.82
9	A	3048	2921	29.50
10	A	3033	2907	25.30
11	A	3021	2895	41.83
12	A	3001	2876	79.78
13	A	1498	1436	5.33
14	A	1488	1426	5.68
15	A	1477	1415	7.71
16	A	1471	1410	6.74
17	A	1467	1406	4.91
18	A	1454	1393	2.84
19	A	1409	1350	4.26
20	A	1393	1335	4.29
21	A	1392	1334	2.53
22	A	1384	1326	3.17
23	A	1372	1315	0.27
24	A	1349	1292	0.82
25	A	1321	1266	5.35
26	A	1309	1254	12.83
27	A	1284	1230	5.45
28	A	1264	1211	20.95
29	A	1237	1185	2.05
30	A	1201	1151	9.78
31	A	1184	1135	93.28
32	A	1136	1089	7.24
33	A	1130	1083	9.05
34	A	1060	1016	8.48
35	A	1032	989	15.57
36	A	1026	984	4.16
37	A	988	946	8.27
38	A	912	874	3.21
39	A	905	867	0.67
40	A	867	831	1.91
41	A	831	796	5.35
42	A	818	784	5.77
43	A	765	733	0.85
44	A	566	542	5.44
45	A	498	477	2.04
46	A	411	394	1.55
47	A	354	339	0.58
48	A	320	307	0.15
49	A	272	260	2.06
50	A	189	181	1.83
51	A	139	133	2.62

Unscaled Zero Point Vibrational Energy (zpe) 38484.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 36879.8 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/aug-cc-pVDZ

A	B	C
0.11149	0.10081	0.06074

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.821	-1.185	-0.484
C2	-1.700	-0.169	-0.044
C3	-1.027	1.128	0.412
C4	0.226	1.512	-0.378
C5	1.488	0.805	0.123
C6	1.527	-0.704	-0.105
C7	0.288	-1.460	0.354
H8	-2.343	0.028	-0.911
H9	-2.346	-0.552	0.766
H10	-1.784	1.923	0.336
H11	-0.766	1.067	1.478
H12	0.076	1.308	-1.448
H13	0.382	2.595	-0.285
H14	2.369	1.255	-0.357
H15	1.591	1.012	1.201
H16	1.654	-0.917	-1.177
H17	2.406	-1.125	0.406
H18	0.048	-1.242	1.409
H19	0.467	-2.541	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4143	2.4893	2.8952	3.1083	2.4267	1.4168	1.9928	2.0716	3.3556	2.9878	2.8197	3.9726	4.0180	3.6718	2.5842	3.3478	2.0838	2.0198
C2	1.4143		1.5296	2.5774	3.3369	3.2715	2.4031	1.0975	1.1048	2.1270	2.1709	2.7029	3.4686	4.3215	3.7105	3.6183	4.2393	2.5133	3.2292
C3	2.4893	1.5296		1.5303	2.5523	3.1858	2.9033	2.1653	2.1648	1.0995	1.0998	2.1702	2.1509	3.4845	2.7371	3.7276	4.1066	2.7873	3.9638
C4	2.8952	2.5774	1.5303		1.5306	2.5841	3.0612	3.0139	3.4905	2.1718	2.1513	1.1000	1.0987	2.1584	2.1460	2.9284	3.5102	3.2878	4.1128
C5	3.1083	3.3369	2.5523	1.5306		1.5268	2.5737	4.0431	4.1177	3.4635	2.6432	2.1715	2.1433	1.0993	1.1020	2.1636	2.1563	2.8140	3.5017
C6	2.4267	3.2715	3.1858	2.5841	1.5268		1.5228	4.0203	3.9733	4.2491	3.3020	2.8210	3.4970	2.1465	2.1569	1.0996	1.1005	2.1841	2.1553
C7	1.4168	2.4031	2.9033	3.0612	2.5737	1.5228		3.2763	2.8164	3.9662	2.9594	3.3098	4.1064	3.4935	2.9193	2.1228	2.1449	1.1032	1.0984
H8	1.9928	1.0975	2.1653	3.0139	4.0431	4.0203	3.2763		1.7743	2.3360	3.0450	2.7888	3.7958	4.9001	4.5716	4.1159	5.0611	3.5653	3.9892
H9	2.0716	1.1048	2.1648	3.4905	4.1177	3.9733	2.8164	1.7743		2.5738	2.3714	3.7722	4.2959	5.1727	4.2585	4.4623	4.8000	2.5735	3.4799
H10	3.3556	2.1270	1.0995	2.1718	3.4635	4.2491	3.9662	2.3360	2.5738		1.7526	2.6496	2.3514	4.2625	3.6005	4.7084	5.1812	3.8108	4.9992
H11	2.9878	2.1709	1.0998	2.1513	2.6432	3.3020	2.9594	3.0450	2.3714	1.7526		3.0550	2.6010	3.6376	2.3742	4.1039	4.0020	2.4494	3.9968
H12	2.8197	2.7029	2.1702	1.1000	2.1715	2.8210	3.3098	2.7888	3.7722	2.6496	3.0550		1.7620	2.5401	3.0659	2.7411	3.8457	3.8299	4.2369
H13	3.9726	3.4686	2.1509	1.0987	2.1433	3.4970	4.1064	3.7958	4.2959	2.3514	2.6010	1.7620		2.3978	2.4853	3.8402	4.2915	4.2082	5.1679
H14	4.0180	4.3215	3.4845	2.1584	1.0993	2.1465	3.4935	4.9001	5.1727	4.2625	3.6376	2.5401	2.3978		1.7578	2.4283	2.4996	3.8391	4.2925
H15	3.6718	3.7105	2.7371	2.1460	1.1020	2.1569	2.9193	4.5716	4.2585	3.6005	2.3742	3.0659	2.4853	1.7578		3.0615	2.4210	2.7393	3.8381
H16	2.5842	3.6183	3.7276	2.9284	2.1636	1.0996	2.1228	4.1159	4.4623	4.7084	4.1039	2.7411	3.8402	2.4283	3.0615		1.7647	3.0612	2.4833
H17	3.3478	4.2393	4.1066	3.5102	2.1563	1.1005	2.1449	5.0611	4.8000	5.1812	4.0020	3.8457	4.2915	2.4996	2.4210	1.7647		2.5646	2.4036
H18	2.0838	2.5133	2.7873	3.2878	2.8140	2.1841	1.1032	3.5653	2.5735	3.8108	2.4494	3.8299	4.2082	3.8391	2.7393	3.0612	2.5646		1.7714
H19	2.0198	3.2292	3.9638	4.1128	3.5017	2.1553	1.0984	3.9892	3.4799	4.9992	3.9968	4.2369	5.1679	4.2925	3.8381	2.4833	2.4036	1.7714

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.414	O1	C2	H8	104.289
O1	C2	H9	110.031	O1	C7	C6	111.237
O1	C7	H18	110.953	O1	C7	H19	106.154
C2	O1	C7	116.166	C2	C3	C4	114.768
C2	C3	H10	106.860	C2	C3	H11	110.232
C3	C2	H8	109.925	C3	C2	H9	109.463
C3	C4	C5	112.988	C3	C4	H12	110.117
C3	C4	H13	108.684	C4	C3	H10	110.272
C4	C3	H11	108.656	C4	C5	C6	115.385
C4	C5	H14	109.215	C4	C5	H15	108.100
C5	C4	H12	110.200	C5	C4	H13	108.081
C5	C6	C7	115.117	C5	C6	H16	109.863
C5	C6	H17	109.242	C6	C5	H14	108.551
C6	C5	H15	109.204	C6	C7	H18	111.559
C6	C7	H19	109.559	C7	C6	H16	106.983
C7	C6	H17	108.629	H8	C2	H9	107.341
H10	C3	H11	105.666	H12	C4	H13	106.530
H14	C5	H15	105.981	H16	C6	H17	106.660
H18	C7	H19	107.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.615
2	C	0.915
3	C	0.411
4	C	0.737
5	C	0.392
6	C	0.516
7	C	0.838
8	H	-0.375
9	H	-0.224
10	H	-0.260
11	H	-0.319
12	H	-0.278
13	H	-0.247
14	H	-0.227
15	H	-0.255
16	H	-0.252
17	H	-0.195
18	H	-0.147
19	H	-0.415

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

	x	y	z	Total
	0.396	0.888	0.959	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.018	-2.198	-0.581
y	-2.198	-45.745	-1.757
z	-0.581	-1.757	-45.311

Traceless
	x	y	z
x	1.511	-2.198	-0.581
y	-2.198	-1.081	-1.757
z	-0.581	-1.757	-0.430

Polar
3z²-r²	-0.859
x²-y²	1.728
xy	-2.198
xz	-0.581
yz	-1.757

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

	x	y	z
x	12.215	-0.335	-0.105
y	-0.335	11.610	-0.162
z	-0.105	-0.162	10.017

<r²> (average value of r²) Å²

<r²>	211.504
(<r²>)^1/2	14.543

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)