CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-311.112143
Energy at 298.15K
HF Energy	-311.112143
Nuclear repulsion energy	333.576126

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	2991	69.62
2	A	3071	2980	80.08
3	A	3069	2978	20.01
4	A	3064	2973	62.43
5	A	3056	2965	15.19
6	A	3051	2961	45.36
7	A	3026	2936	23.14
8	A	3024	2935	31.81
9	A	3019	2929	30.44
10	A	3005	2916	23.06
11	A	2994	2906	39.86
12	A	2974	2886	80.26
13	A	1495	1451	5.00
14	A	1485	1441	4.06
15	A	1475	1432	6.62
16	A	1471	1427	5.30
17	A	1466	1423	3.96
18	A	1453	1410	2.72
19	A	1400	1358	4.01
20	A	1385	1344	5.77
21	A	1381	1340	1.79
22	A	1375	1335	2.07
23	A	1366	1326	0.63
24	A	1348	1308	0.30
25	A	1313	1274	4.10
26	A	1300	1261	8.18
27	A	1273	1236	4.78
28	A	1255	1218	14.99
29	A	1229	1192	1.62
30	A	1192	1157	4.13
31	A	1157	1123	74.50
32	A	1121	1088	40.02
33	A	1111	1078	9.01
34	A	1043	1012	6.91
35	A	1021	991	7.05
36	A	1006	976	15.07
37	A	980	951	13.58
38	A	900	874	0.51
39	A	895	868	2.80
40	A	849	824	2.31
41	A	823	799	4.66
42	A	808	784	6.64
43	A	752	730	1.33
44	A	563	546	5.77
45	A	500	485	1.93
46	A	409	397	1.50
47	A	352	341	0.55
48	A	320	311	0.16
49	A	273	265	2.23
50	A	187	181	2.15
51	A	133	129	2.41

Unscaled Zero Point Vibrational Energy (zpe) 38147.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 37018.6 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.10995	0.09978	0.05990

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.809	-1.207	-0.482
C2	-1.708	-0.193	-0.041
C3	-1.054	1.124	0.408
C4	0.206	1.526	-0.378
C5	1.482	0.831	0.127
C6	1.547	-0.685	-0.108
C7	0.317	-1.470	0.354
H8	-2.356	-0.014	-0.910
H9	-2.345	-0.585	0.774
H10	-1.822	1.908	0.318
H11	-0.800	1.076	1.478
H12	0.063	1.324	-1.451
H13	0.348	2.613	-0.279
H14	2.359	1.295	-0.350
H15	1.580	1.034	1.207
H16	1.676	-0.891	-1.182
H17	2.435	-1.092	0.402
H18	0.077	-1.263	1.412
H19	0.514	-2.548	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		1.4253	2.5077	2.9178	3.1265	2.4418	1.4274	1.9999	2.0796	3.3720	3.0093	2.8476	3.9966	4.0390	3.6858	2.6010	3.3638	2.0924	2.0268
C2	1.4253		1.5380	2.5950	3.3550	3.2925	2.4264	1.0986	1.1059	2.1345	2.1778	2.7257	3.4870	4.3416	3.7250	3.6388	4.2623	2.5386	3.2520
C3	2.5077	1.5380		1.5384	2.5685	3.2097	2.9343	2.1748	2.1726	1.1011	1.1009	2.1782	2.1573	3.4999	2.7537	3.7470	4.1331	2.8260	3.9951
C4	2.9178	2.5950	1.5384		1.5389	2.5998	3.0860	3.0367	3.5056	2.1779	2.1591	1.1012	1.1001	2.1652	2.1546	2.9408	3.5260	3.3168	4.1364
C5	3.1265	3.3550	2.5685	1.5389		1.5350	2.5884	4.0650	4.1312	3.4808	2.6637	2.1792	2.1509	1.1007	1.1032	2.1714	2.1635	2.8298	3.5175
C6	2.4418	3.2925	3.2097	2.5998	1.5350		1.5303	4.0403	3.9915	4.2723	3.3354	2.8355	3.5125	2.1534	2.1649	1.1009	1.1022	2.1922	2.1633
C7	1.4274	2.4264	2.9343	3.0860	2.5884	1.5303		3.2959	2.8364	3.9980	2.9983	3.3362	4.1311	3.5081	2.9309	2.1313	2.1511	1.1042	1.0995
H8	1.9999	1.0986	2.1748	3.0367	4.0650	4.0403	3.2959		1.7782	2.3427	3.0517	2.8176	3.8228	4.9252	4.5906	4.1352	5.0827	3.5880	4.0049
H9	2.0796	1.1059	2.1726	3.5056	4.1312	3.9915	2.8364	1.7782		2.5871	2.3743	3.7940	4.3110	5.1883	4.2673	4.4818	4.8205	2.5949	3.5044
H10	3.3720	2.1345	1.1011	2.1779	3.4808	4.2723	3.9980	2.3427	2.5871		1.7557	2.6505	2.3590	4.2779	3.6231	4.7242	5.2084	3.8547	5.0310
H11	3.0093	2.1778	1.1009	2.1591	2.6637	3.3354	2.9983	3.0517	2.3743	1.7557		3.0642	2.6020	3.6565	2.3958	4.1323	4.0403	2.4987	4.0401
H12	2.8476	2.7257	2.1782	1.1012	2.1792	2.8355	3.3362	2.8176	3.7940	2.6505	3.0642		1.7647	2.5459	3.0742	2.7530	3.8597	3.8592	4.2603
H13	3.9966	3.4870	2.1573	1.1001	2.1509	3.5125	4.1311	3.8228	4.3110	2.3590	2.6020	1.7647		2.4046	2.4934	3.8535	4.3062	4.2372	5.1919
H14	4.0390	4.3416	3.4999	2.1652	1.1007	2.1534	3.5081	4.9252	5.1883	4.2779	3.6565	2.5459	2.4046		1.7607	2.4362	2.5043	3.8540	4.3074
H15	3.6858	3.7250	2.7537	2.1546	1.1032	2.1649	2.9309	4.5906	4.2673	3.6231	2.3958	3.0742	2.4934	1.7607		3.0697	2.4295	2.7525	3.8538
H16	2.6010	3.6388	3.7470	2.9408	2.1714	1.1009	2.1313	4.1352	4.4818	4.7242	4.1323	2.7530	3.8535	2.4362	3.0697		1.7678	3.0701	2.4898
H17	3.3638	4.2623	4.1331	3.5260	2.1635	1.1022	2.1511	5.0827	4.8205	5.2084	4.0403	3.8597	4.3062	2.5043	2.4295	1.7678		2.5703	2.4138
H18	2.0924	2.5386	2.8260	3.3168	2.8298	2.1922	1.1042	3.5880	2.5949	3.8547	2.4987	3.8592	4.2372	3.8540	2.7525	3.0701	2.5703		1.7755
H19	2.0268	3.2520	3.9951	4.1364	3.5175	2.1633	1.0995	4.0049	3.5044	5.0310	4.0401	4.2603	5.1919	4.3074	3.8538	2.4898	2.4138	1.7755

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.559	O1	C2	H8	104.068
O1	C2	H9	109.848	O1	C7	C6	111.249
O1	C7	H18	110.843	O1	C7	H19	105.933
C2	O1	C7	116.552	C2	C3	C4	115.026
C2	C3	H10	106.791	C2	C3	H11	110.128
C3	C2	H8	110.029	C3	C2	H9	109.432
C3	C4	C5	113.157	C3	C4	H12	110.114
C3	C4	H13	108.553	C4	C3	H10	110.100
C4	C3	H11	108.642	C4	C5	C6	115.505
C4	C5	H14	109.094	C4	C5	H15	108.140
C5	C4	H12	110.160	C5	C4	H13	108.027
C5	C6	C7	115.222	C5	C6	H16	109.831
C5	C6	H17	109.143	C6	C5	H14	108.450
C6	C5	H15	109.196	C6	C7	H18	111.614
C6	C7	H19	109.606	C7	C6	H16	107.066
C7	C6	H17	108.510	H8	C2	H9	107.532
H10	C3	H11	105.753	H12	C4	H13	106.581
H14	C5	H15	106.048	H16	C6	H17	106.724
H18	C7	H19	107.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.573
2	C	1.223
3	C	0.793
4	C	1.133
5	C	0.774
6	C	0.907
7	C	1.140
8	H	-0.550
9	H	-0.393
10	H	-0.449
11	H	-0.502
12	H	-0.470
13	H	-0.439
14	H	-0.412
15	H	-0.450
16	H	-0.444
17	H	-0.377
18	H	-0.325
19	H	-0.587

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

	x	y	z	Total
	0.395	0.911	0.972	1.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.643	-2.218	-0.566
y	-2.218	-46.540	-1.806
z	-0.566	-1.806	-45.974

Traceless
	x	y	z
x	1.614	-2.218	-0.566
y	-2.218	-1.231	-1.806
z	-0.566	-1.806	-0.383

Polar
3z²-r²	-0.766
x²-y²	1.897
xy	-2.218
xz	-0.566
yz	-1.806

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

	x	y	z
x	12.508	-0.350	-0.102
y	-0.350	11.859	-0.160
z	-0.102	-0.160	10.232

<r²> (average value of r²) Å²

<r²>	214.201
(<r²>)^1/2	14.636

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)