CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-310.727470
Energy at 298.15K
HF Energy	-310.727470
Nuclear repulsion energy	333.346982

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3011	2980	82.18
2	A	3002	2971	74.91
3	A	2998	2966	13.99
4	A	2991	2960	82.33
5	A	2986	2955	26.91
6	A	2981	2950	39.39
7	A	2958	2927	16.11
8	A	2954	2923	31.18
9	A	2950	2919	34.10
10	A	2936	2906	23.55
11	A	2915	2885	49.91
12	A	2890	2860	93.01
13	A	1473	1458	8.35
14	A	1462	1447	5.61
15	A	1454	1439	7.05
16	A	1451	1436	6.26
17	A	1446	1431	4.67
18	A	1433	1418	4.42
19	A	1376	1362	3.35
20	A	1361	1346	5.81
21	A	1354	1340	1.80
22	A	1348	1334	3.69
23	A	1341	1327	0.26
24	A	1322	1308	0.17
25	A	1297	1283	2.00
26	A	1284	1270	7.62
27	A	1254	1241	2.50
28	A	1236	1223	14.09
29	A	1207	1194	1.70
30	A	1173	1161	4.26
31	A	1127	1115	67.34
32	A	1097	1086	33.98
33	A	1090	1079	23.22
34	A	1025	1014	5.51
35	A	1005	995	8.56
36	A	985	975	14.95
37	A	959	949	12.59
38	A	881	872	1.70
39	A	880	870	1.90
40	A	836	827	1.95
41	A	807	798	4.82
42	A	792	783	7.03
43	A	740	732	1.30
44	A	552	546	5.51
45	A	487	482	2.02
46	A	402	398	1.42
47	A	345	341	0.51
48	A	312	309	0.12
49	A	266	263	2.13
50	A	185	183	2.12
51	A	131	129	2.05

Unscaled Zero Point Vibrational Energy (zpe) 37371.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 36982.6 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 PBEPBEultrafine/6-311G*

A	B	C
0.10973	0.09983	0.05995

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.794	-1.209	-0.496
C2	-1.702	-0.214	-0.029
C3	-1.066	1.121	0.404
C4	0.191	1.525	-0.385
C5	1.472	0.844	0.130
C6	1.555	-0.672	-0.100
C7	0.327	-1.467	0.352
H8	-2.375	-0.050	-0.886
H9	-2.319	-0.617	0.801
H10	-1.844	1.899	0.310
H11	-0.811	1.091	1.479
H12	0.051	1.312	-1.460
H13	0.326	2.617	-0.301
H14	2.351	1.319	-0.339
H15	1.561	1.053	1.213
H16	1.691	-0.879	-1.176
H17	2.451	-1.071	0.410
H18	0.079	-1.267	1.414
H19	0.532	-2.548	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4256	2.5126	2.9078	3.1206	2.4416	1.4294	1.9991	2.0879	3.3785	3.0320	2.8281	3.9911	4.0381	3.6857	2.5973	3.3717	2.1010	2.0321
C2	1.4256		1.5404	2.5943	3.3486	3.2890	2.4150	1.1019	1.1107	2.1450	2.1845	2.7289	3.4924	4.3438	3.7137	3.6425	4.2627	2.5224	3.2439
C3	2.5126	1.5404		1.5384	2.5678	3.2149	2.9396	2.1788	2.1787	1.1045	1.1050	2.1820	2.1619	3.5027	2.7494	3.7551	4.1443	2.8340	4.0039
C4	2.9078	2.5943	1.5384		1.5394	2.6010	3.0844	3.0517	3.5062	2.1825	2.1600	1.1045	1.1036	2.1702	2.1571	2.9420	3.5327	3.3229	4.1378
C5	3.1206	3.3486	2.5678	1.5394		1.5348	2.5882	4.0777	4.1173	3.4843	2.6627	2.1827	2.1549	1.1042	1.1070	2.1730	2.1690	2.8359	3.5213
C6	2.4416	3.2890	3.2149	2.6010	1.5348		1.5309	4.0556	3.9772	4.2811	3.3458	2.8362	3.5164	2.1575	2.1678	1.1045	1.1059	2.1962	2.1672
C7	1.4294	2.4150	2.9396	3.0844	2.5882	1.5309		3.2931	2.8152	4.0061	3.0182	3.3290	4.1359	3.5125	2.9353	2.1309	2.1609	1.1087	1.1032
H8	1.9991	1.1019	2.1788	3.0517	4.0777	4.0556	3.2931		1.7810	2.3472	3.0563	2.8409	3.8399	4.9504	4.5948	4.1602	5.1003	3.5768	4.0021
H9	2.0879	1.1107	2.1787	3.5062	4.1173	3.9772	2.8152	1.7810		2.6077	2.3775	3.8016	4.3206	5.1822	4.2438	4.4786	4.8070	2.5586	3.4848
H10	3.3785	2.1450	1.1045	2.1825	3.4843	4.2811	4.0061	2.3472	2.6077		1.7573	2.6587	2.3654	4.2840	3.6225	4.7354	5.2230	3.8654	5.0422
H11	3.0320	2.1845	1.1050	2.1600	2.6627	3.3458	3.0182	3.0563	2.3775	1.7573		3.0706	2.6053	3.6541	2.3863	4.1461	4.0565	2.5211	4.0643
H12	2.8281	2.7289	2.1820	1.1045	2.1827	2.8362	3.3290	2.8409	3.8016	2.6587	3.0706		1.7666	2.5580	3.0807	2.7515	3.8646	3.8613	4.2544
H13	3.9911	3.4924	2.1619	1.1036	2.1549	3.5164	4.1359	3.8399	4.3206	2.3654	2.6053	1.7666		2.4055	2.5027	3.8539	4.3157	4.2527	5.1994
H14	4.0381	4.3438	3.5027	2.1702	1.1042	2.1575	3.5125	4.9504	5.1822	4.2840	3.6541	2.5580	2.4055		1.7623	2.4432	2.5075	3.8630	4.3155
H15	3.6857	3.7137	2.7494	2.1571	1.1070	2.1678	2.9353	4.5948	4.2438	3.6225	2.3863	3.0807	2.5027	1.7623		3.0758	2.4396	2.7602	3.8631
H16	2.5973	3.6425	3.7551	2.9420	2.1730	1.1045	2.1309	4.1602	4.4786	4.7354	4.1461	2.7515	3.8539	2.4432	3.0758		1.7692	3.0752	2.4901
H17	3.3717	4.2627	4.1443	3.5327	2.1690	1.1059	2.1609	5.1003	4.8070	5.2230	4.0565	3.8646	4.3157	2.5075	2.4396	1.7692		2.5828	2.4249
H18	2.1010	2.5224	2.8340	3.3229	2.8359	2.1962	1.1087	3.5768	2.5586	3.8654	2.5211	3.8613	4.2527	3.8630	2.7602	3.0752	2.5828		1.7796
H19	2.0321	3.2439	4.0039	4.1378	3.5213	2.1672	1.1032	4.0021	3.4848	5.0422	4.0643	4.2544	5.1994	4.3155	3.8631	2.4901	2.4249	1.7796

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.746	O1	C2	H8	103.814
O1	C2	H9	110.199	O1	C7	C6	111.088
O1	C7	H18	111.115	O1	C7	H19	106.002
C2	O1	C7	115.535	C2	C3	C4	114.837
C2	C3	H10	107.231	C2	C3	H11	110.248
C3	C2	H8	109.981	C3	C2	H9	109.462
C3	C4	C5	113.081	C3	C4	H12	110.214
C3	C4	H13	108.704	C4	C3	H10	110.257
C4	C3	H11	108.482	C4	C5	C6	115.576
C4	C5	H14	109.245	C4	C5	H15	108.082
C5	C4	H12	110.206	C5	C4	H13	108.108
C5	C6	C7	115.183	C5	C6	H16	109.766
C5	C6	H17	109.371	C6	C5	H14	108.585
C6	C5	H15	109.220	C6	C7	H18	111.609
C6	C7	H19	109.652	C7	C6	H16	106.794
C7	C6	H17	109.007	H8	C2	H9	107.210
H10	C3	H11	105.373	H12	C4	H13	106.264
H14	C5	H15	105.683	H16	C6	H17	106.337
H18	C7	H19	107.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.295
2	C	-0.226
3	C	-0.485
4	C	-0.404
5	C	-0.430
6	C	-0.411
7	C	-0.252
8	H	0.207
9	H	0.196
10	H	0.216
11	H	0.213
12	H	0.218
13	H	0.214
14	H	0.214
15	H	0.205
16	H	0.215
17	H	0.202
18	H	0.190
19	H	0.212

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

	x	y	z	Total
	0.312	0.818	0.907	1.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.236	-2.122	-0.472
y	-2.122	-46.054	-1.698
z	-0.472	-1.698	-45.735

Traceless
	x	y	z
x	1.658	-2.122	-0.472
y	-2.122	-1.068	-1.698
z	-0.472	-1.698	-0.590

Polar
3z²-r²	-1.180
x²-y²	1.818
xy	-2.122
xz	-0.472
yz	-1.698

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

	x	y	z
x	11.701	-0.423	-0.118
y	-0.423	10.900	-0.200
z	-0.118	-0.200	9.489

<r²> (average value of r²) Å²

<r²>	214.066
(<r²>)^1/2	14.631

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)