CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-311.186238
Energy at 298.15K
HF Energy	-311.186238
Nuclear repulsion energy	334.653587

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	2962	68.54
2	A	3052	2951	79.49
3	A	3049	2948	17.63
4	A	3044	2943	68.36
5	A	3037	2937	16.41
6	A	3032	2932	41.99
7	A	3011	2912	25.63
8	A	3010	2911	23.44
9	A	3004	2905	23.09
10	A	2991	2892	19.38
11	A	2980	2882	38.21
12	A	2959	2861	77.97
13	A	1515	1465	5.20
14	A	1506	1457	3.92
15	A	1497	1447	6.21
16	A	1493	1443	5.59
17	A	1488	1439	3.79
18	A	1476	1427	3.23
19	A	1417	1370	4.12
20	A	1401	1355	6.75
21	A	1390	1344	2.10
22	A	1386	1341	0.98
23	A	1380	1334	0.50
24	A	1367	1322	0.17
25	A	1327	1283	3.86
26	A	1312	1269	8.59
27	A	1285	1243	4.96
28	A	1268	1226	13.68
29	A	1239	1199	1.61
30	A	1202	1162	4.13
31	A	1162	1124	68.25
32	A	1128	1091	59.98
33	A	1105	1069	3.81
34	A	1043	1008	1.64
35	A	1029	995	9.57
36	A	1003	970	17.00
37	A	986	954	13.78
38	A	907	877	0.16
39	A	897	867	3.01
40	A	848	820	3.15
41	A	828	801	3.50
42	A	810	783	7.22
43	A	751	726	1.39
44	A	567	549	6.03
45	A	502	486	1.99
46	A	410	397	1.42
47	A	350	339	0.57
48	A	320	310	0.16
49	A	275	266	2.20
50	A	187	181	2.20
51	A	131	127	2.37

Unscaled Zero Point Vibrational Energy (zpe) 38209.9 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 36949.0 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.11046	0.10044	0.06016

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.795	-1.211	-0.477
C2	-1.701	-0.210	-0.041
C3	-1.064	1.115	0.405
C4	0.191	1.526	-0.377
C5	1.470	0.842	0.130
C6	1.550	-0.669	-0.109
C7	0.331	-1.466	0.350
H8	-2.348	-0.039	-0.902
H9	-2.331	-0.603	0.769
H10	-1.836	1.884	0.311
H11	-0.815	1.074	1.469
H12	0.053	1.324	-1.443
H13	0.323	2.606	-0.281
H14	2.338	1.314	-0.337
H15	1.560	1.042	1.204
H16	1.682	-0.868	-1.176
H17	2.437	-1.066	0.395
H18	0.096	-1.270	1.403
H19	0.538	-2.534	0.259

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4185	2.5016	2.9107	3.1166	2.4354	1.4204	1.9911	2.0687	3.3589	3.0011	2.8426	3.9823	4.0266	3.6667	2.5962	3.3512	2.0816	2.0175
C2	1.4185		1.5355	2.5894	3.3448	3.2839	2.4206	1.0910	1.0985	2.1277	2.1705	2.7197	3.4762	4.3270	3.7074	3.6279	4.2480	2.5373	3.2411
C3	2.5016	1.5355		1.5352	2.5634	3.2063	2.9344	2.1647	2.1645	1.0934	1.0935	2.1698	2.1494	3.4881	2.7439	3.7378	4.1251	2.8340	3.9880
C4	2.9107	2.5894	1.5352		1.5359	2.5950	3.0819	3.0281	3.4933	2.1702	2.1503	1.0937	1.0927	2.1576	2.1461	2.9310	3.5153	3.3161	4.1241
C5	3.1166	3.3448	2.5634	1.5359		1.5318	2.5830	4.0513	4.1155	3.4702	2.6581	2.1712	2.1436	1.0932	1.0957	2.1626	2.1557	2.8231	3.5049
C6	2.4354	3.2839	3.2063	2.5950	1.5318		1.5271	4.0273	3.9795	4.2610	3.3348	2.8271	3.5014	2.1458	2.1561	1.0935	1.0947	2.1824	2.1541
C7	1.4204	2.4206	2.9344	3.0819	2.5830	1.5271		3.2834	2.8296	3.9900	3.0030	3.3282	4.1207	3.4969	2.9201	2.1233	2.1441	1.0969	1.0920
H8	1.9911	1.0910	2.1647	3.0281	4.0513	4.0273	3.2834		1.7641	2.3307	3.0347	2.8132	3.8098	4.9097	4.5683	4.1226	5.0628	3.5783	3.9878
H9	2.0687	1.0985	2.1645	3.4933	4.1155	3.9795	2.8296	1.7641		2.5766	2.3659	3.7802	4.2943	5.1666	4.2458	4.4666	4.8049	2.5956	3.4959
H10	3.3589	2.1277	1.0934	2.1702	3.4702	4.2610	3.9900	2.3307	2.5766		1.7430	2.6379	2.3519	4.2618	3.6102	4.7071	5.1929	3.8568	5.0159
H11	3.0011	2.1705	1.0935	2.1503	2.6581	3.3348	3.0030	3.0347	2.3659	1.7430		3.0490	2.5894	3.6415	2.3896	4.1231	4.0386	2.5161	4.0393
H12	2.8426	2.7197	2.1698	1.0937	2.1712	2.8271	3.3282	2.8132	3.7802	2.6379	3.0490		1.7513	2.5386	3.0586	2.7440	3.8437	3.8517	4.2448
H13	3.9823	3.4762	2.1494	1.0927	2.1436	3.5014	4.1207	3.8098	4.2943	2.3519	2.5894	1.7513		2.3941	2.4861	3.8364	4.2907	4.2326	5.1731
H14	4.0266	4.3270	3.4881	2.1576	1.0932	2.1458	3.4969	4.9097	5.1666	4.2618	3.6415	2.5386	2.3941		1.7476	2.4288	2.4921	3.8385	4.2902
H15	3.6667	3.7074	2.7439	2.1461	1.0957	2.1561	2.9201	4.5683	4.2458	3.6102	2.3896	3.0586	2.4861	1.7476		3.0540	2.4222	2.7436	3.8373
H16	2.5962	3.6279	3.7378	2.9310	2.1626	1.0935	2.1233	4.1226	4.4666	4.7071	4.1231	2.7440	3.8364	2.4288	3.0540		1.7545	3.0540	2.4780
H17	3.3512	4.2480	4.1251	3.5153	2.1557	1.0947	2.1441	5.0628	4.8049	5.1929	4.0386	3.8437	4.2907	2.4921	2.4222	1.7545		2.5572	2.4044
H18	2.0816	2.5373	2.8340	3.3161	2.8231	2.1824	1.0969	3.5783	2.5956	3.8568	2.5161	3.8517	4.2326	3.8385	2.7436	3.0540	2.5572		1.7616
H19	2.0175	3.2411	3.9880	4.1241	3.5049	2.1541	1.0920	3.9878	3.4959	5.0159	4.0393	4.2448	5.1731	4.2902	3.8373	2.4780	2.4044	1.7616

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.683	O1	C2	H8	104.252
O1	C2	H9	109.903	O1	C7	C6	111.377
O1	C7	H18	110.909	O1	C7	H19	106.104
C2	O1	C7	117.003	C2	C3	C4	114.971
C2	C3	H10	106.853	C2	C3	H11	110.161
C3	C2	H8	109.850	C3	C2	H9	109.401
C3	C4	C5	113.166	C3	C4	H12	110.117
C3	C4	H13	108.586	C4	C3	H10	110.162
C4	C3	H11	108.604	C4	C5	C6	115.545
C4	C5	H14	109.141	C4	C5	H15	108.112
C5	C4	H12	110.177	C5	C4	H13	108.090
C5	C6	C7	115.219	C5	C6	H16	109.802
C5	C6	H17	109.191	C6	C5	H14	108.508
C6	C5	H15	109.167	C6	C7	H18	111.494
C6	C7	H19	109.540	C7	C6	H16	107.069
C7	C6	H17	108.606	H8	C2	H9	107.361
H10	C3	H11	105.689	H12	C4	H13	106.448
H14	C5	H15	105.947	H16	C6	H17	106.598
H18	C7	H19	107.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.679
2	C	-0.075
3	C	-0.238
4	C	-0.077
5	C	-0.343
6	C	-0.146
7	C	-0.090
8	H	0.140
9	H	0.133
10	H	0.128
11	H	0.152
12	H	0.144
13	H	0.116
14	H	0.123
15	H	0.155
16	H	0.156
17	H	0.127
18	H	0.145
19	H	0.129

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

	x	y	z	Total
	0.389	0.914	0.968	1.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.359	-2.185	-0.568
y	-2.185	-46.350	-1.819
z	-0.568	-1.819	-45.817

Traceless
	x	y	z
x	1.724	-2.185	-0.568
y	-2.185	-1.262	-1.819
z	-0.568	-1.819	-0.463

Polar
3z²-r²	-0.925
x²-y²	1.991
xy	-2.185
xz	-0.568
yz	-1.819

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

	x	y	z
x	12.224	-0.326	-0.100
y	-0.326	11.589	-0.152
z	-0.100	-0.152	9.980

<r²> (average value of r²) Å²

<r²>	213.074
(<r²>)^1/2	14.597

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)