CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.942897
Energy at 298.15K
HF Energy	-310.942897
Nuclear repulsion energy	330.640428

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3002	2996	71.33
2	A	2991	2985	89.72
3	A	2988	2983	11.42
4	A	2983	2977	68.95
5	A	2975	2970	18.40
6	A	2970	2965	44.97
7	A	2948	2943	18.63
8	A	2946	2941	36.49
9	A	2939	2934	36.14
10	A	2927	2922	22.76
11	A	2914	2908	43.21
12	A	2889	2883	88.99
13	A	1452	1450	4.84
14	A	1442	1439	3.30
15	A	1435	1432	6.01
16	A	1431	1428	3.75
17	A	1427	1424	3.15
18	A	1414	1411	2.54
19	A	1353	1350	4.08
20	A	1340	1337	6.31
21	A	1333	1331	1.26
22	A	1329	1327	1.90
23	A	1320	1318	0.88
24	A	1307	1305	0.13
25	A	1272	1270	2.79
26	A	1259	1257	4.31
27	A	1230	1228	2.86
28	A	1214	1212	10.84
29	A	1189	1187	1.17
30	A	1153	1151	2.79
31	A	1105	1103	22.75
32	A	1071	1069	8.33
33	A	1060	1058	79.02
34	A	1007	1005	5.96
35	A	989	987	10.45
36	A	958	957	15.49
37	A	942	941	24.01
38	A	872	870	0.39
39	A	861	859	2.60
40	A	815	813	1.77
41	A	794	792	3.29
42	A	778	776	8.90
43	A	722	721	1.88
44	A	545	544	5.58
45	A	486	485	1.78
46	A	395	394	1.33
47	A	341	341	0.47
48	A	311	311	0.15
49	A	266	265	2.10
50	A	181	180	2.22
51	A	125	125	2.10

Unscaled Zero Point Vibrational Energy (zpe) 36997.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 36927.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.10789	0.09809	0.05881

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.815	-1.225	-0.489
C2	-1.723	-0.198	-0.036
C3	-1.067	1.135	0.407
C4	0.204	1.540	-0.383
C5	1.491	0.842	0.130
C6	1.562	-0.684	-0.109
C7	0.329	-1.483	0.358
H8	-2.381	-0.029	-0.908
H9	-2.354	-0.593	0.793
H10	-1.841	1.921	0.307
H11	-0.816	1.094	1.485
H12	0.064	1.334	-1.462
H13	0.345	2.633	-0.284
H14	2.372	1.313	-0.347
H15	1.585	1.046	1.218
H16	1.693	-0.889	-1.190
H17	2.458	-1.091	0.403
H18	0.086	-1.278	1.423
H19	0.530	-2.567	0.264

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4443	2.5368	2.9488	3.1580	2.4671	1.4467	2.0147	2.1000	3.4038	3.0457	2.8762	4.0343	4.0767	3.7184	2.6255	3.3948	2.1135	2.0433
C2	1.4443		1.5503	2.6185	3.3823	3.3220	2.4536	1.1053	1.1132	2.1498	2.1924	2.7530	3.5152	4.3765	3.7498	3.6716	4.2981	2.5623	3.2831
C3	2.5368	1.5503		1.5500	2.5887	3.2379	2.9671	2.1934	2.1888	1.1082	1.1076	2.1936	2.1715	3.5250	2.7739	3.7762	4.1684	2.8603	4.0339
C4	2.9488	2.6185	1.5500		1.5507	2.6197	3.1148	3.0694	3.5319	2.1921	2.1741	1.1079	1.1070	2.1800	2.1704	2.9608	3.5519	3.3487	4.1702
C5	3.1580	3.3823	2.5887	1.5507		1.5465	2.6090	4.1020	4.1567	3.5066	2.6864	2.1942	2.1663	1.1076	1.1100	2.1867	2.1786	2.8530	3.5446
C6	2.4671	3.3220	3.2379	2.6197	1.5465		1.5417	4.0760	4.0195	4.3059	3.3701	2.8545	3.5379	2.1680	2.1802	1.1077	1.1094	2.2091	2.1798
C7	1.4467	2.4536	2.9671	3.1148	2.6090	1.5417		3.3260	2.8601	4.0374	3.0369	3.3649	4.1662	3.5339	2.9511	2.1469	2.1650	1.1110	1.1065
H8	2.0147	1.1053	2.1934	3.0694	4.1020	4.0760	3.3260		1.7917	2.3602	3.0722	2.8539	3.8611	4.9707	4.6260	4.1730	5.1245	3.6159	4.0357
H9	2.1000	1.1132	2.1888	3.5319	4.1567	4.0195	2.8601	1.7917		2.6112	2.3860	3.8270	4.3419	5.2218	4.2870	4.5159	4.8532	2.6110	3.5343
H10	3.4038	2.1498	1.1082	2.1921	3.5066	4.3059	4.0374	2.3602	2.6112		1.7670	2.6655	2.3740	4.3070	3.6513	4.7567	5.2500	3.8976	5.0760
H11	3.0457	2.1924	1.1076	2.1741	2.6864	3.3701	3.0369	3.0722	2.3860	1.7670		3.0851	2.6163	3.6832	2.4156	4.1691	4.0819	2.5386	4.0874
H12	2.8762	2.7530	2.1936	1.1079	2.1942	2.8545	3.3649	2.8539	3.8270	2.6655	3.0851		1.7759	2.5635	3.0948	2.7696	3.8848	3.8922	4.2918
H13	4.0343	3.5152	2.1715	1.1070	2.1663	3.5379	4.1662	3.8611	4.3419	2.3740	2.6163	1.7759		2.4202	2.5126	3.8787	4.3366	4.2755	5.2325
H14	4.0767	4.3765	3.5250	2.1800	1.1076	2.1680	3.5339	4.9707	5.2218	4.3070	3.6832	2.5635	2.4202		1.7720	2.4537	2.5195	3.8826	4.3385
H15	3.7184	3.7498	2.7739	2.1704	1.1100	2.1802	2.9511	4.6260	4.2870	3.6513	2.4156	3.0948	2.5126	1.7720		3.0906	2.4476	2.7730	3.8826
H16	2.6255	3.6716	3.7762	2.9608	2.1867	1.1077	2.1469	4.1730	4.5159	4.7567	4.1691	2.7696	3.8787	2.4537	3.0906		1.7788	3.0921	2.5067
H17	3.3948	4.2981	4.1684	3.5519	2.1786	1.1094	2.1650	5.1245	4.8532	5.2500	4.0819	3.8848	4.3366	2.5195	2.4476	1.7788		2.5891	2.4325
H18	2.1135	2.5623	2.8603	3.3487	2.8530	2.2091	1.1110	3.6159	2.6110	3.8976	2.5386	3.8922	4.2755	3.8826	2.7730	3.0921	2.5891		1.7891
H19	2.0433	3.2831	4.0339	4.1702	3.5446	2.1798	1.1065	4.0357	3.5343	5.0760	4.0874	4.2918	5.2325	4.3385	3.8826	2.5067	2.4325	1.7891

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.749	O1	C2	H8	103.608
O1	C2	H9	109.713	O1	C7	C6	111.251
O1	C7	H18	110.765	O1	C7	H19	105.546
C2	O1	C7	116.139	C2	C3	C4	115.253
C2	C3	H10	106.742	C2	C3	H11	110.026
C3	C2	H8	110.239	C3	C2	H9	109.429
C3	C4	C5	113.206	C3	C4	H12	110.131
C3	C4	H13	108.476	C4	C3	H10	109.991
C4	C3	H11	108.634	C4	C5	C6	115.524
C4	C5	H14	109.045	C4	C5	H15	108.174
C5	C4	H12	110.129	C5	C4	H13	108.036
C5	C6	C7	115.309	C5	C6	H16	109.844
C5	C6	H17	109.117	C6	C5	H14	108.409
C6	C5	H15	109.204	C6	C7	H18	111.745
C6	C7	H19	109.703	C7	C6	H16	107.119
C7	C6	H17	108.398	H8	C2	H9	107.721
H10	C3	H11	105.776	H12	C4	H13	106.612
H14	C5	H15	106.080	H16	C6	H17	106.701
H18	C7	H19	107.573

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.502
2	C	1.293
3	C	0.998
4	C	1.326
5	C	0.956
6	C	1.102
7	C	1.233
8	H	-0.628
9	H	-0.460
10	H	-0.545
11	H	-0.580
12	H	-0.555
13	H	-0.535
14	H	-0.501
15	H	-0.538
16	H	-0.535
17	H	-0.467
18	H	-0.400
19	H	-0.664

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

	x	y	z	Total
	0.406	0.915	0.939	1.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.229	-2.214	-0.539
y	-2.214	-47.132	-1.786
z	-0.539	-1.786	-46.563

Traceless
	x	y	z
x	1.618	-2.214	-0.539
y	-2.214	-1.236	-1.786
z	-0.539	-1.786	-0.382

Polar
3z²-r²	-0.765
x²-y²	1.903
xy	-2.214
xz	-0.539
yz	-1.786

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

	x	y	z
x	13.280	-0.401	-0.122
y	-0.401	12.530	-0.166
z	-0.122	-0.166	10.759

<r²> (average value of r²) Å²

<r²>	217.888
(<r²>)^1/2	14.761

All results from a given calculation for C₆H₁₂O (Oxepane)

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

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)