CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-310.773949
Energy at 298.15K
HF Energy	-310.773949
Nuclear repulsion energy	333.718534

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3001	2968	71.70
2	A	2996	2962	52.78
3	A	2991	2958	19.56
4	A	2983	2949	66.62
5	A	2981	2948	23.12
6	A	2977	2944	24.87
7	A	2952	2919	22.42
8	A	2951	2918	23.26
9	A	2945	2912	22.15
10	A	2933	2900	21.40
11	A	2913	2880	43.06
12	A	2888	2855	85.23
13	A	1452	1436	6.08
14	A	1444	1428	5.18
15	A	1434	1418	7.02
16	A	1431	1415	5.89
17	A	1426	1411	4.23
18	A	1414	1398	3.60
19	A	1359	1344	3.30
20	A	1346	1331	4.37
21	A	1338	1323	2.74
22	A	1334	1319	1.60
23	A	1327	1312	0.28
24	A	1313	1298	0.13
25	A	1280	1265	3.02
26	A	1267	1253	5.87
27	A	1240	1226	3.29
28	A	1221	1207	13.19
29	A	1196	1183	1.50
30	A	1158	1145	4.23
31	A	1117	1104	66.25
32	A	1090	1078	26.50
33	A	1083	1071	27.02
34	A	1019	1007	7.07
35	A	997	985	6.26
36	A	978	967	15.60
37	A	953	942	13.59
38	A	877	867	0.96
39	A	874	864	2.49
40	A	831	821	1.95
41	A	800	791	4.79
42	A	788	779	6.96
43	A	735	727	1.22
44	A	548	542	5.19
45	A	482	477	2.00
46	A	398	393	1.28
47	A	340	336	0.49
48	A	309	306	0.15
49	A	265	262	1.82
50	A	182	180	1.89
51	A	129	128	2.17

Unscaled Zero Point Vibrational Energy (zpe) 37141.9 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 36725.9 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/aug-cc-pVTZ

A	B	C
0.11012	0.09988	0.06004

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.827	-1.200	-0.487
C2	-1.707	-0.170	-0.038
C3	-1.034	1.136	0.409
C4	0.226	1.520	-0.382
C5	1.491	0.812	0.126
C6	1.536	-0.702	-0.105
C7	0.296	-1.470	0.355
H8	-2.358	0.021	-0.904
H9	-2.350	-0.551	0.781
H10	-1.793	1.931	0.330
H11	-0.772	1.081	1.479
H12	0.078	1.311	-1.454
H13	0.381	2.607	-0.295
H14	2.377	1.266	-0.346
H15	1.586	1.016	1.207
H16	1.663	-0.913	-1.180
H17	2.419	-1.124	0.403
H18	0.057	-1.257	1.414
H19	0.482	-2.552	0.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4272	2.5108	2.9185	3.1303	2.4448	1.4298	2.0016	2.0848	3.3765	3.0118	2.8383	3.9981	4.0456	3.6884	2.6006	3.3675	2.0972	2.0304
C2	1.4272		1.5366	2.5908	3.3502	3.2874	2.4204	1.1001	1.1082	2.1346	2.1774	2.7175	3.4838	4.3405	3.7155	3.6354	4.2586	2.5299	3.2504
C3	2.5108	1.5366		1.5360	2.5615	3.2013	2.9264	2.1736	2.1721	1.1020	1.1023	2.1767	2.1582	3.4957	2.7411	3.7413	4.1269	2.8151	3.9901
C4	2.9185	2.5908	1.5360		1.5368	2.5948	3.0803	3.0326	3.5036	2.1794	2.1566	1.1025	1.1010	2.1665	2.1518	2.9364	3.5241	3.3112	4.1329
C5	3.1303	3.3502	2.5615	1.5368		1.5325	2.5859	4.0626	4.1280	3.4757	2.6508	2.1781	2.1522	1.1016	1.1044	2.1701	2.1644	2.8277	3.5155
C6	2.4448	3.2874	3.2013	2.5948	1.5325		1.5289	4.0401	3.9881	4.2667	3.3193	2.8281	3.5100	2.1541	2.1629	1.1022	1.1032	2.1915	2.1626
C7	1.4298	2.4204	2.9264	3.0803	2.5859	1.5289		3.2942	2.8329	3.9913	2.9853	3.3244	4.1288	3.5080	2.9273	2.1292	2.1518	1.1062	1.1012
H8	2.0016	1.1001	2.1736	3.0326	4.0626	4.0401	3.2942		1.7797	2.3432	3.0526	2.8104	3.8157	4.9277	4.5831	4.1371	5.0836	3.5827	4.0091
H9	2.0848	1.1082	2.1721	3.5036	4.1280	3.9881	2.8329	1.7797		2.5835	2.3748	3.7886	4.3109	5.1878	4.2576	4.4806	4.8180	2.5862	3.5039
H10	3.3765	2.1346	1.1020	2.1794	3.4757	4.2667	3.9913	2.3432	2.5835		1.7564	2.6580	2.3603	4.2764	3.6091	4.7233	5.2039	3.8416	5.0276
H11	3.0118	2.1774	1.1023	2.1566	2.6508	3.3193	2.9853	3.0526	2.3748	1.7564		3.0622	2.6080	3.6446	2.3748	4.1201	4.0255	2.4814	4.0281
H12	2.8383	2.7175	2.1767	1.1025	2.1781	2.8281	3.3244	2.8104	3.7886	2.6580	3.0622		1.7652	2.5527	3.0732	2.7447	3.8550	3.8492	4.2511
H13	3.9981	3.4838	2.1582	1.1010	2.1522	3.5100	4.1288	3.8157	4.3109	2.3603	2.6080	1.7652		2.4052	2.4978	3.8491	4.3081	4.2367	5.1912
H14	4.0456	4.3405	3.4957	2.1665	1.1016	2.1541	3.5080	4.9277	5.1878	4.2764	3.6446	2.5527	2.4052		1.7610	2.4397	2.5050	3.8530	4.3076
H15	3.6884	3.7155	2.7411	2.1518	1.1044	2.1629	2.9273	4.5831	4.2576	3.6091	2.3748	3.0732	2.4978	1.7610		3.0699	2.4328	2.7472	3.8500
H16	2.6006	3.6354	3.7413	2.9364	2.1701	1.1022	2.1292	4.1371	4.4806	4.7233	4.1201	2.7447	3.8491	2.4397	3.0699		1.7672	3.0700	2.4892
H17	3.3675	4.2586	4.1269	3.5241	2.1644	1.1032	2.1518	5.0836	4.8180	5.2039	4.0255	3.8550	4.3081	2.5050	2.4328	1.7672		2.5731	2.4107
H18	2.0972	2.5299	2.8151	3.3112	2.8277	2.1915	1.1062	3.5827	2.5862	3.8416	2.4814	3.8492	4.2367	3.8530	2.7472	3.0700	2.5731		1.7770
H19	2.0304	3.2504	3.9901	4.1329	3.5155	2.1626	1.1012	4.0091	3.5039	5.0276	4.0281	4.2511	5.1912	4.3076	3.8500	2.4892	2.4107	1.7770

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.759	O1	C2	H8	103.997
O1	C2	H9	109.990	O1	C7	C6	111.402
O1	C7	H18	110.932	O1	C7	H19	105.953
C2	O1	C7	115.814	C2	C3	C4	114.960
C2	C3	H10	106.842	C2	C3	H11	110.111
C3	C2	H8	109.949	C3	C2	H9	109.352
C3	C4	C5	112.943	C3	C4	H12	110.088
C3	C4	H13	108.735	C4	C3	H10	110.330
C4	C3	H11	108.541	C4	C5	C6	115.433
C4	C5	H14	109.295	C4	C5	H15	107.999
C5	C4	H12	110.147	C5	C4	H13	108.222
C5	C6	C7	115.281	C5	C6	H16	109.828
C5	C6	H17	109.330	C6	C5	H14	108.624
C6	C5	H15	109.139	C6	C7	H18	111.530
C6	C7	H19	109.552	C7	C6	H16	106.927
C7	C6	H17	108.592	H8	C2	H9	107.396
H10	C3	H11	105.657	H12	C4	H13	106.471
H14	C5	H15	105.936	H16	C6	H17	106.509
H18	C7	H19	107.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.555
2	C	-0.202
3	C	-0.179
4	C	-0.278
5	C	-0.170
6	C	-0.260
7	C	-0.128
8	H	0.206
9	H	0.204
10	H	0.142
11	H	0.137
12	H	0.190
13	H	0.033
14	H	0.136
15	H	0.148
16	H	0.122
17	H	0.095
18	H	0.239
19	H	0.122

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

	x	y	z	Total
	0.413	0.886	0.899	1.328
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.600	-2.159	-0.552
y	-2.159	-46.268	-1.703
z	-0.552	-1.703	-45.958

Traceless
	x	y	z
x	1.512	-2.159	-0.552
y	-2.159	-0.989	-1.703
z	-0.552	-1.703	-0.524

Polar
3z²-r²	-1.047
x²-y²	1.667
xy	-2.159
xz	-0.552
yz	-1.703

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

	x	y	z
x	13.013	-0.380	-0.130
y	-0.380	12.310	-0.165
z	-0.130	-0.165	10.606

<r²> (average value of r²) Å²

<r²>	213.812
(<r²>)^1/2	14.622

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)