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	-57.082615
Energy at 298.15K
HF Energy	-57.082615
Nuclear repulsion energy	185.507299

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	3090	2984	183.68
2	A	3084	2978	50.62
3	A	3078	2973	5.01
4	A	3069	2964	89.50
5	A	3062	2957	40.88
6	A	3056	2951	39.60
7	A	3036	2932	34.69
8	A	3027	2923	47.63
9	A	3026	2922	66.88
10	A	3013	2910	22.15
11	A	3005	2902	50.44
12	A	2983	2880	93.67
13	A	1515	1463	5.55
14	A	1501	1450	1.17
15	A	1495	1444	5.73
16	A	1488	1437	5.78
17	A	1483	1432	5.28
18	A	1469	1418	3.15
19	A	1417	1368	7.44
20	A	1400	1352	12.43
21	A	1391	1344	0.36
22	A	1385	1338	3.87
23	A	1372	1325	0.61
24	A	1347	1301	0.30
25	A	1316	1270	2.93
26	A	1301	1257	11.99
27	A	1277	1233	3.00
28	A	1256	1213	16.83
29	A	1226	1184	1.67
30	A	1192	1152	3.83
31	A	1158	1118	93.10
32	A	1122	1084	30.20
33	A	1104	1066	4.37
34	A	1037	1001	4.17
35	A	1015	980	9.53
36	A	1003	968	16.70
37	A	974	940	9.58
38	A	891	861	1.24
39	A	885	855	2.91
40	A	844	815	2.57
41	A	810	782	5.55
42	A	796	769	6.77
43	A	743	718	1.18
44	A	555	536	4.96
45	A	486	470	2.11
46	A	402	388	1.78
47	A	346	334	0.65
48	A	312	302	0.21
49	A	268	258	2.52
50	A	185	179	2.05
51	A	130	126	3.26

Unscaled Zero Point Vibrational Energy (zpe) 38212.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 36901.8 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/CEP-31G*

A	B	C
0.10826	0.09834	0.05906

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	-0.841	-1.202	-0.488
C2	-1.720	-0.164	-0.041
C3	-1.036	1.157	0.413
C4	0.240	1.533	-0.387
C5	1.511	0.808	0.133
C6	1.543	-0.721	-0.112
C7	0.283	-1.485	0.361
H8	-2.371	0.032	-0.910
H9	-2.365	-0.542	0.782
H10	-1.795	1.956	0.320
H11	-0.778	1.106	1.486
H12	0.093	1.327	-1.462
H13	0.406	2.622	-0.290
H14	2.403	1.256	-0.344
H15	1.605	1.008	1.218
H16	1.658	-0.925	-1.192
H17	2.430	-1.151	0.395
H18	0.049	-1.266	1.422
H19	0.463	-2.571	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4325	2.5328	2.9433	3.1561	2.4608	1.4364	2.0112	2.0909	3.3971	3.0381	2.8666	4.0275	4.0729	3.7122	2.6101	3.3876	2.1084	2.0396
C2	1.4325		1.5550	2.6162	3.3795	3.3115	2.4330	1.1035	1.1113	2.1522	2.1983	2.7442	3.5137	4.3720	3.7442	3.6489	4.2878	2.5468	3.2654
C3	2.5328	1.5550		1.5527	2.5867	3.2335	2.9529	2.1898	2.1880	1.1060	1.1053	2.1953	2.1728	3.5234	2.7656	3.7638	4.1639	2.8401	4.0203
C4	2.9433	2.6162	1.5527		1.5535	2.6189	3.1098	3.0566	3.5299	2.1950	2.1748	1.1046	1.1057	2.1817	2.1719	2.9501	3.5516	3.3388	4.1643
C5	3.1561	3.3795	2.5867	1.5535		1.5495	2.6112	4.0943	4.1560	3.5047	2.6762	2.1970	2.1662	1.1060	1.1074	2.1869	2.1797	2.8466	3.5416
C6	2.4608	3.3115	3.2335	2.6189	1.5495		1.5472	4.0652	4.0131	4.3008	3.3587	2.8500	3.5364	2.1687	2.1828	1.1049	1.1078	2.2096	2.1775
C7	1.4364	2.4330	2.9529	3.1098	2.6112	1.5472		3.3109	2.8422	4.0198	3.0171	3.3563	4.1600	3.5359	2.9491	2.1477	2.1723	1.1087	1.1045
H8	2.0112	1.1035	2.1898	3.0566	4.0943	4.0652	3.3109		1.7868	2.3550	3.0712	2.8371	3.8472	4.9611	4.6143	4.1503	5.1135	3.6033	4.0277
H9	2.0909	1.1113	2.1880	3.5299	4.1560	4.0131	2.8422	1.7868		2.6041	2.3939	3.8169	4.3403	5.2191	4.2846	4.4969	4.8485	2.6005	3.5168
H10	3.3971	2.1522	1.1060	2.1950	3.5047	4.3008	4.0198	2.3550	2.6041		1.7657	2.6709	2.3782	4.3075	3.6420	4.7441	5.2445	3.8727	5.0594
H11	3.0381	2.1983	1.1053	2.1748	2.6762	3.3587	3.0171	3.0712	2.3939	1.7657		3.0824	2.6184	3.6734	2.4003	4.1509	4.0711	2.5126	4.0645
H12	2.8666	2.7442	2.1953	1.1046	2.1970	2.8500	3.3563	2.8371	3.8169	2.6709	3.0824		1.7751	2.5684	3.0943	2.7559	3.8795	3.8788	4.2850
H13	4.0275	3.5137	2.1728	1.1057	2.1662	3.5364	4.1600	3.8472	4.3403	2.3782	2.6184	1.7751		2.4211	2.5136	3.8688	4.3365	4.2634	5.2249
H14	4.0729	4.3720	3.5234	2.1817	1.1060	2.1687	3.5359	4.9611	5.2191	4.3075	3.6734	2.5684	2.4211		1.7714	2.4564	2.5180	3.8757	4.3359
H15	3.7122	3.7442	2.7656	2.1719	1.1074	2.1828	2.9491	4.6143	4.2846	3.6420	2.4003	3.0943	2.5136	1.7714		3.0903	2.4537	2.7631	3.8733
H16	2.6101	3.6489	3.7638	2.9501	2.1869	1.1049	2.1477	4.1503	4.4969	4.7441	4.1509	2.7559	3.8688	2.4564	3.0903		1.7788	3.0881	2.5093
H17	3.3876	4.2878	4.1639	3.5516	2.1797	1.1078	2.1723	5.1135	4.8485	5.2445	4.0711	3.8795	4.3365	2.5180	2.4537	1.7788		2.5951	2.4285
H18	2.1084	2.5468	2.8401	3.3388	2.8466	2.2096	1.1087	3.6033	2.6005	3.8727	2.5126	3.8788	4.2634	3.8757	2.7631	3.0881	2.5951		1.7846
H19	2.0396	3.2654	4.0203	4.1643	3.5416	2.1775	1.1045	4.0277	3.5168	5.0594	4.0645	4.2850	5.2249	4.3359	3.8733	2.5093	2.4285	1.7846

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.882	O1	C2	H8	104.195
O1	C2	H9	109.923	O1	C7	C6	111.073
O1	C7	H18	111.222	O1	C7	H19	106.034
C2	O1	C7	115.998	C2	C3	C4	114.671
C2	C3	H10	106.739	C2	C3	H11	110.306
C3	C2	H8	109.745	C3	C2	H9	109.160
C3	C4	C5	112.764	C3	C4	H12	110.272
C3	C4	H13	108.467	C4	C3	H10	110.163
C4	C3	H11	108.637	C4	C5	C6	115.127
C4	C5	H14	109.083	C4	C5	H15	108.250
C5	C4	H12	110.350	C5	C4	H13	107.910
C5	C6	C7	114.967	C5	C6	H16	109.813
C5	C6	H17	109.099	C6	C5	H14	108.355
C6	C5	H15	109.351	C6	C7	H18	111.538
C6	C7	H19	109.266	C7	C6	H16	106.968
C7	C6	H17	108.681	H8	C2	H9	107.563
H10	C3	H11	105.971	H12	C4	H13	106.856
H14	C5	H15	106.321	H16	C6	H17	107.012
H18	C7	H19	107.474

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.203
2	C	-0.294
3	C	-0.253
4	C	-0.256
5	C	-0.263
6	C	-0.187
7	C	-0.319
8	H	0.185
9	H	0.134
10	H	0.167
11	H	0.122
12	H	0.160
13	H	0.140
14	H	0.151
15	H	0.121
16	H	0.134
17	H	0.134
18	H	0.129
19	H	0.197

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

	x	y	z	Total
	0.436	0.979	1.127	1.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.020	-2.565	-0.673
y	-2.565	-45.092	-1.960
z	-0.673	-1.960	-44.140

Traceless
	x	y	z
x	1.597	-2.565	-0.673
y	-2.565	-1.513	-1.960
z	-0.673	-1.960	-0.084

Polar
3z²-r²	-0.168
x²-y²	2.073
xy	-2.565
xz	-0.673
yz	-1.960

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

	x	y	z
x	10.540	-0.276	-0.067
y	-0.276	9.972	-0.124
z	-0.067	-0.124	8.303

<r²> (average value of r²) Å²

<r²>	178.192
(<r²>)^1/2	13.349

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)