CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-311.093521
Energy at 298.15K
HF Energy	-311.093521
Nuclear repulsion energy	333.977670

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2964	99.96
2	A	3079	2958	51.88
3	A	3074	2954	8.55
4	A	3066	2946	70.72
5	A	3062	2942	31.91
6	A	3058	2938	32.26
7	A	3034	2916	15.16
8	A	3031	2912	30.28
9	A	3027	2908	31.28
10	A	3014	2896	20.85
11	A	2998	2881	43.06
12	A	2975	2858	78.67
13	A	1526	1466	3.42
14	A	1515	1456	1.81
15	A	1507	1448	3.21
16	A	1502	1443	3.86
17	A	1498	1439	3.32
18	A	1486	1428	1.66
19	A	1430	1374	7.06
20	A	1411	1356	17.97
21	A	1404	1349	0.39
22	A	1398	1343	2.51
23	A	1391	1337	1.73
24	A	1369	1316	0.19
25	A	1333	1281	2.90
26	A	1319	1267	10.46
27	A	1292	1242	3.32
28	A	1274	1224	17.49
29	A	1245	1196	1.98
30	A	1210	1163	3.98
31	A	1175	1129	90.57
32	A	1138	1093	38.32
33	A	1111	1068	3.41
34	A	1047	1006	1.40
35	A	1033	992	9.27
36	A	1012	973	13.35
37	A	992	953	10.35
38	A	909	874	0.15
39	A	904	868	3.57
40	A	854	821	2.81
41	A	834	801	3.46
42	A	814	782	5.42
43	A	758	728	1.23
44	A	569	546	5.69
45	A	503	483	2.06
46	A	413	397	1.56
47	A	355	341	0.67
48	A	322	309	0.13
49	A	275	264	2.43
50	A	190	182	2.18
51	A	134	129	2.29

Unscaled Zero Point Vibrational Energy (zpe) 38478.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 36969.8 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 B3LYP/6-31G**

A	B	C
0.10998	0.10015	0.06002

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.771	-1.218	-0.487
C2	-1.697	-0.241	-0.035
C3	-1.087	1.102	0.404
C4	0.165	1.529	-0.381
C5	1.457	0.866	0.131
C6	1.565	-0.648	-0.104
C7	0.352	-1.464	0.351
H8	-2.360	-0.084	-0.892
H9	-2.314	-0.647	0.784
H10	-1.873	1.862	0.306
H11	-0.836	1.073	1.473
H12	0.030	1.319	-1.450
H13	0.282	2.616	-0.289
H14	2.322	1.353	-0.337
H15	1.542	1.070	1.208
H16	1.699	-0.848	-1.175
H17	2.462	-1.030	0.402
H18	0.112	-1.271	1.408
H19	0.576	-2.533	0.261

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4198	2.5062	2.9046	3.1134	2.4351	1.4232	1.9941	2.0793	3.3664	3.0161	2.8299	3.9810	4.0252	3.6697	2.5912	3.3584	2.0920	2.0256
C2	1.4198		1.5398	2.5929	3.3472	3.2879	2.4172	1.0954	1.1031	2.1382	2.1779	2.7239	3.4849	4.3342	3.7097	3.6334	4.2553	2.5333	3.2413
C3	2.5062	1.5398		1.5389	2.5701	3.2180	2.9428	2.1703	2.1704	1.0974	1.0978	2.1756	2.1556	3.4979	2.7500	3.7499	4.1402	2.8427	4.0006
C4	2.9046	2.5929	1.5389		1.5397	2.6025	3.0865	3.0402	3.4989	2.1771	2.1556	1.0975	1.0968	2.1641	2.1522	2.9380	3.5261	3.3236	4.1330
C5	3.1134	3.3472	2.5701	1.5397		1.5356	2.5877	4.0650	4.1159	3.4808	2.6650	2.1775	2.1494	1.0972	1.0997	2.1680	2.1624	2.8299	3.5140
C6	2.4351	3.2879	3.2180	2.6025	1.5356		1.5307	4.0431	3.9796	4.2765	3.3485	2.8346	3.5114	2.1518	2.1623	1.0973	1.0986	2.1879	2.1602
C7	1.4232	2.4172	2.9428	3.0865	2.5877	1.5307		3.2877	2.8223	4.0019	3.0175	3.3304	4.1299	3.5051	2.9279	2.1265	2.1541	1.1011	1.0965
H8	1.9941	1.0954	2.1703	3.0402	4.0650	4.0431	3.2877		1.7693	2.3368	3.0425	2.8272	3.8254	4.9291	4.5801	4.1405	5.0816	3.5801	3.9938
H9	2.0793	1.1031	2.1704	3.4989	4.1159	3.9796	2.8223	1.7693		2.5920	2.3705	3.7885	4.3058	5.1722	4.2432	4.4707	4.8065	2.5821	3.4906
H10	3.3664	2.1382	1.0974	2.1771	3.4808	4.2765	4.0019	2.3368	2.5920		1.7488	2.6459	2.3598	4.2747	3.6204	4.7223	5.2119	3.8696	5.0317
H11	3.0161	2.1779	1.0978	2.1556	2.6650	3.3485	3.0175	3.0425	2.3705	1.7488		3.0579	2.5950	3.6504	2.3931	4.1384	4.0550	2.5298	4.0582
H12	2.8299	2.7239	2.1756	1.0975	2.1775	2.8346	3.3304	2.8272	3.7885	2.6459	3.0579		1.7579	2.5479	3.0682	2.7492	3.8550	3.8583	4.2504
H13	3.9810	3.4849	2.1556	1.0968	2.1494	3.5114	4.1299	3.8254	4.3058	2.3598	2.5950	1.7579		2.3995	2.4939	3.8455	4.3034	4.2450	5.1866
H14	4.0252	4.3342	3.4979	2.1641	1.0972	2.1518	3.5051	4.9291	5.1722	4.2747	3.6504	2.5479	2.3995		1.7537	2.4357	2.4989	3.8492	4.3022
H15	3.6697	3.7097	2.7500	2.1522	1.0997	2.1623	2.9279	4.5801	4.2432	3.6204	2.3931	3.0682	2.4939	1.7537		3.0631	2.4302	2.7513	3.8495
H16	2.5912	3.6334	3.7499	2.9380	2.1680	1.0973	2.1265	4.1405	4.4707	4.7223	4.1384	2.7492	3.8455	2.4357	3.0631		1.7611	3.0612	2.4827
H17	3.3584	4.2553	4.1402	3.5261	2.1624	1.0986	2.1541	5.0816	4.8065	5.2119	4.0550	3.8550	4.3034	2.4989	2.4302	1.7611		2.5672	2.4159
H18	2.0920	2.5333	2.8427	3.3236	2.8299	2.1879	1.1011	3.5801	2.5821	3.8696	2.5298	3.8583	4.2450	3.8492	2.7513	3.0612	2.5672		1.7677
H19	2.0256	3.2413	4.0006	4.1330	3.5140	2.1602	1.0965	3.9938	3.4906	5.0317	4.0582	4.2504	5.1866	4.3022	3.8495	2.4827	2.4159	1.7677

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.670	O1	C2	H8	104.154
O1	C2	H9	110.383	O1	C7	C6	110.997
O1	C7	H18	111.303	O1	C7	H19	106.292
C2	O1	C7	116.474	C2	C3	C4	114.747
C2	C3	H10	107.151	C2	C3	H11	110.194
C3	C2	H8	109.737	C3	C2	H9	109.306
C3	C4	C5	113.199	C3	C4	H12	110.097
C3	C4	H13	108.579	C4	C3	H10	110.220
C4	C3	H11	108.521	C4	C5	C6	115.614
C4	C5	H14	109.150	C4	C5	H15	108.094
C5	C4	H12	110.185	C5	C4	H13	108.045
C5	C6	C7	115.106	C5	C6	H16	109.737
C5	C6	H17	109.228	C6	C5	H14	108.483
C6	C5	H15	109.149	C6	C7	H18	111.425
C6	C7	H19	109.508	C7	C6	H16	106.869
C7	C6	H17	108.910	H8	C2	H9	107.180
H10	C3	H11	105.624	H12	C4	H13	106.478
H14	C5	H15	105.920	H16	C6	H17	106.647
H18	C7	H19	107.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	0.074
3	C	-0.217
4	C	-0.169
5	C	-0.180
6	C	-0.176
7	C	0.057
8	H	0.100
9	H	0.079
10	H	0.095
11	H	0.094
12	H	0.102
13	H	0.089
14	H	0.090
15	H	0.087
16	H	0.105
17	H	0.084
18	H	0.078
19	H	0.097

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

	x	y	z	Total
	0.307	0.842	0.944	1.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.287	-2.068	-0.515
y	-2.068	-45.379	-1.723
z	-0.515	-1.723	-44.910

Traceless
	x	y	z
x	1.857	-2.068	-0.515
y	-2.068	-1.280	-1.723
z	-0.515	-1.723	-0.577

Polar
3z²-r²	-1.153
x²-y²	2.091
xy	-2.068
xz	-0.515
yz	-1.723

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

	x	y	z
x	10.589	-0.399	-0.037
y	-0.399	9.933	-0.182
z	-0.037	-0.182	8.635

<r²> (average value of r²) Å²

<r²>	213.086
(<r²>)^1/2	14.597

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3LYP/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)