CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-56.998473
Energy at 298.15K
HF Energy	-56.998473
Nuclear repulsion energy	184.029667

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3012	119.71
2	A	3102	3004	73.29
3	A	3091	2994	115.88
4	A	3081	2984	40.37
5	A	3067	2970	54.61
6	A	3058	2962	60.06
7	A	3033	2937	47.75
8	A	3022	2927	89.29
9	A	3021	2925	99.76
10	A	3009	2914	28.81
11	A	3004	2909	32.66
12	A	2998	2903	77.73
13	A	1519	1471	11.40
14	A	1507	1459	3.84
15	A	1503	1456	6.29
16	A	1501	1453	5.69
17	A	1497	1449	3.43
18	A	1482	1435	6.02
19	A	1408	1363	1.46
20	A	1395	1351	6.29
21	A	1389	1346	2.23
22	A	1385	1341	0.78
23	A	1379	1335	1.82
24	A	1368	1325	1.72
25	A	1303	1262	2.77
26	A	1299	1258	3.54
27	A	1273	1233	2.18
28	A	1249	1210	13.41
29	A	1229	1190	0.53
30	A	1194	1156	3.49
31	A	1149	1113	33.87
32	A	1129	1094	4.36
33	A	1107	1072	46.50
34	A	1049	1016	14.91
35	A	1024	992	10.53
36	A	998	967	11.72
37	A	979	948	20.94
38	A	899	870	0.44
39	A	885	857	3.96
40	A	841	815	0.99
41	A	814	788	2.16
42	A	794	769	12.16
43	A	735	712	2.04
44	A	547	530	6.77
45	A	488	473	2.73
46	A	396	383	2.38
47	A	338	327	1.04
48	A	311	301	0.40
49	A	268	259	4.06
50	A	183	177	2.87
51	A	119	116	5.56

Unscaled Zero Point Vibrational Energy (zpe) 38264.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 37055.5 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/CEP-31G

A	B	C
0.10644	0.09653	0.05798

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.780	-1.271	-0.479
C2	-1.740	-0.245	-0.048
C3	-1.112	1.104	0.419
C4	0.148	1.549	-0.388
C5	1.468	0.898	0.135
C6	1.598	-0.631	-0.127
C7	0.401	-1.481	0.376
H8	-2.366	-0.088	-0.941
H9	-2.381	-0.658	0.758
H10	-1.905	1.872	0.335
H11	-0.847	1.054	1.492
H12	0.011	1.321	-1.460
H13	0.250	2.647	-0.301
H14	2.331	1.406	-0.338
H15	1.547	1.094	1.223
H16	1.695	-0.819	-1.212
H17	2.526	-1.003	0.353
H18	0.165	-1.268	1.438
H19	0.635	-2.555	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4701	2.5615	2.9701	3.1843	2.4876	1.4732	2.0313	2.1147	3.4366	3.0490	2.8821	4.0555	4.1068	3.7295	2.6207	3.4194	2.1373	2.0573
C2	1.4701		1.5593	2.6259	3.4106	3.3609	2.5082	1.1021	1.1099	2.1576	2.2029	2.7407	3.5197	4.4023	3.7698	3.6721	4.3508	2.6231	3.3296
C3	2.5615	1.5593		1.5611	2.6046	3.2645	2.9964	2.2009	2.1982	1.1071	1.1063	2.2003	2.1811	3.5385	2.7786	3.7739	4.2050	2.8806	4.0573
C4	2.9701	2.6259	1.5611		1.5620	2.6311	3.1351	3.0503	3.5470	2.2003	2.1840	1.1051	1.1066	2.1883	2.1819	2.9460	3.5658	3.3571	4.1865
C5	3.1843	3.4106	2.6046	1.5620		1.5573	2.6193	4.1026	4.1992	3.5171	2.6889	2.2017	2.1755	1.1068	1.1088	2.1941	2.1865	2.8449	3.5553
C6	2.4876	3.3609	3.2645	2.6311	1.5573		1.5520	4.0825	4.0768	4.3305	3.3826	2.8472	3.5489	2.1754	2.1916	1.1053	1.1089	2.2161	2.1899
C7	1.4732	2.5082	2.9964	3.1351	2.6193	1.5520		3.3659	2.9267	4.0704	3.0383	3.3729	4.1865	3.5456	2.9435	2.1532	2.1780	1.1087	1.1025
H8	2.0313	1.1021	2.2009	3.0503	4.1026	4.0825	3.3659		1.7922	2.3840	3.0870	2.8113	3.8388	4.9655	4.6254	4.1349	5.1417	3.6679	4.0728
H9	2.1147	1.1099	2.1982	3.5470	4.1992	4.0768	2.9267	1.7922		2.6096	2.4130	3.8159	4.3560	5.2601	4.3268	4.5307	4.9360	2.7048	3.5948
H10	3.4366	2.1576	1.1071	2.2003	3.5171	4.3305	4.0704	2.3840	2.6096		1.7691	2.6826	2.3772	4.3145	3.6492	4.7536	5.2823	3.9199	5.1045
H11	3.0490	2.2029	1.1063	2.1840	2.6889	3.3826	3.0383	3.0870	2.4130	1.7691		3.0863	2.6385	3.6845	2.4102	4.1575	4.1118	2.5336	4.0841
H12	2.8821	2.7407	2.2003	1.1051	2.2017	2.8472	3.3729	2.8113	3.8159	2.6826	3.0863		1.7775	2.5789	3.1007	2.7343	3.8747	3.8895	4.2955
H13	4.0555	3.5197	2.1811	1.1066	2.1755	3.5489	4.1865	3.8388	4.3560	2.3772	2.6385	1.7775		2.4230	2.5338	3.8639	4.3510	4.2855	5.2489
H14	4.1068	4.4023	3.5385	2.1883	1.1068	2.1754	3.5456	4.9655	5.2601	4.3145	3.6845	2.5789	2.4230		1.7744	2.4736	2.5138	3.8730	4.3532
H15	3.7295	3.7698	2.7786	2.1819	1.1088	2.1916	2.9435	4.6254	4.3268	3.6492	2.4102	3.1007	2.5338	1.7744		3.1003	2.4724	2.7457	3.8765
H16	2.6207	3.6721	3.7739	2.9460	2.1941	1.1053	2.1532	4.1349	4.5307	4.7536	4.1575	2.7343	3.8639	2.4736	3.1003		1.7813	3.0934	2.5248
H17	3.4194	4.3508	4.2050	3.5658	2.1865	1.1089	2.1780	5.1417	4.9360	5.2823	4.1118	3.8747	4.3510	2.5138	2.4724	1.7813		2.6123	2.4468
H18	2.1373	2.6231	2.8806	3.3571	2.8449	2.2161	1.1087	3.6679	2.7048	3.9199	2.5336	3.8895	4.2855	3.8730	2.7457	3.0934	2.6123		1.7913
H19	2.0573	3.3296	4.0573	4.1865	3.5553	2.1899	1.1025	4.0728	3.5948	5.1045	4.0841	4.2955	5.2489	4.3532	3.8765	2.5248	2.4468	1.7913

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.429	O1	C2	H8	103.396
O1	C2	H9	109.303	O1	C7	C6	110.602
O1	C7	H18	110.955	O1	C7	H19	105.103
C2	O1	C7	116.899	C2	C3	C4	114.601
C2	C3	H10	106.805	C2	C3	H11	110.307
C3	C2	H8	110.398	C3	C2	H9	109.728
C3	C4	C5	113.020	C3	C4	H12	110.053
C3	C4	H13	108.484	C4	C3	H10	109.939
C4	C3	H11	108.727	C4	C5	C6	115.024
C4	C5	H14	108.964	C4	C5	H15	108.367
C5	C4	H12	110.100	C5	C4	H13	108.001
C5	C6	C7	114.791	C5	C6	H16	109.825
C5	C6	H17	109.032	C6	C5	H14	108.296
C6	C5	H15	109.423	C6	C7	H18	111.715
C6	C7	H19	110.018	C7	C6	H16	107.050
C7	C6	H17	108.737	H8	C2	H9	108.238
H10	C3	H11	106.122	H12	C4	H13	106.967
H14	C5	H15	106.427	H16	C6	H17	107.126
H18	C7	H19	108.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.259
2	C	-0.277
3	C	-0.223
4	C	-0.239
5	C	-0.242
6	C	-0.164
7	C	-0.293
8	H	0.184
9	H	0.137
10	H	0.153
11	H	0.117
12	H	0.152
13	H	0.129
14	H	0.138
15	H	0.113
16	H	0.134
17	H	0.122
18	H	0.126
19	H	0.192

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

	x	y	z	Total
	0.467	1.294	1.416	1.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.531	-3.012	-0.801
y	-3.012	-46.025	-2.569
z	-0.801	-2.569	-44.618

Traceless
	x	y	z
x	2.790	-3.012	-0.801
y	-3.012	-2.451	-2.569
z	-0.801	-2.569	-0.339

Polar
3z²-r²	-0.679
x²-y²	3.494
xy	-3.012
xz	-0.801
yz	-2.569

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

	x	y	z
x	10.473	-0.353	-0.011
y	-0.353	9.751	-0.103
z	-0.011	-0.103	8.235

<r²> (average value of r²) Å²

<r²>	180.766
(<r²>)^1/2	13.445

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/CEP-31G

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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)