CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.698755
Energy at 298.15K
HF Energy	-310.698755
Nuclear repulsion energy	332.758625

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3019	3000	76.88
2	A	3014	2995	51.74
3	A	3009	2991	17.45
4	A	3001	2983	64.29
5	A	2998	2980	21.79
6	A	2995	2976	30.26
7	A	2964	2945	23.06
8	A	2962	2944	28.45
9	A	2957	2939	30.02
10	A	2943	2925	25.17
11	A	2924	2906	45.71
12	A	2899	2881	89.10
13	A	1438	1429	5.74
14	A	1428	1420	5.20
15	A	1419	1410	7.89
16	A	1414	1405	5.44
17	A	1410	1401	4.43
18	A	1396	1388	3.03
19	A	1346	1338	3.34
20	A	1334	1325	2.80
21	A	1331	1322	3.08
22	A	1324	1316	2.66
23	A	1314	1306	0.39
24	A	1295	1287	0.52
25	A	1269	1261	3.40
26	A	1256	1249	6.30
27	A	1231	1223	3.15
28	A	1211	1203	14.34
29	A	1187	1179	1.72
30	A	1150	1143	4.37
31	A	1116	1109	74.76
32	A	1094	1087	2.95
33	A	1081	1074	35.14
34	A	1022	1015	11.31
35	A	988	982	4.22
36	A	983	977	15.65
37	A	948	942	12.28
38	A	873	868	3.13
39	A	872	867	0.66
40	A	833	828	1.61
41	A	796	791	4.80
42	A	788	783	6.86
43	A	735	731	1.13
44	A	546	543	5.02
45	A	482	479	1.86
46	A	398	396	1.37
47	A	344	342	0.47
48	A	311	309	0.14
49	A	264	262	1.84
50	A	183	182	1.85
51	A	132	131	2.25

Unscaled Zero Point Vibrational Energy (zpe) 37111.1 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 36884.7 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-pVDZ

A	B	C
0.10965	0.09929	0.05979

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.834	-1.198	-0.491
C2	-1.713	-0.162	-0.039
C3	-1.030	1.142	0.411
C4	0.234	1.522	-0.382
C5	1.500	0.807	0.125
C6	1.536	-0.711	-0.106
C7	0.289	-1.472	0.358
H8	-2.365	0.031	-0.911
H9	-2.360	-0.545	0.785
H10	-1.789	1.946	0.332
H11	-0.768	1.084	1.487
H12	0.083	1.313	-1.461
H13	0.394	2.614	-0.293
H14	2.391	1.258	-0.354
H15	1.600	1.013	1.212
H16	1.661	-0.925	-1.186
H17	2.422	-1.140	0.407
H18	0.046	-1.253	1.421
H19	0.468	-2.563	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4315	2.5152	2.9233	3.1373	2.4493	1.4342	2.0079	2.0933	3.3867	3.0205	2.8434	4.0094	4.0559	3.7028	2.6047	3.3777	2.1055	2.0372
C2	1.4315		1.5396	2.5967	3.3596	3.2953	2.4253	1.1067	1.1149	2.1416	2.1853	2.7251	3.4946	4.3544	3.7310	3.6449	4.2720	2.5328	3.2587
C3	2.5152	1.5396		1.5395	2.5676	3.2068	2.9288	2.1837	2.1805	1.1087	1.1088	2.1850	2.1655	3.5075	2.7518	3.7507	4.1376	2.8132	3.9983
C4	2.9233	2.5967	1.5395		1.5401	2.5995	3.0847	3.0426	3.5156	2.1869	2.1652	1.1090	1.1075	2.1738	2.1606	2.9447	3.5345	3.3148	4.1443
C5	3.1373	3.3596	2.5676	1.5401		1.5359	2.5911	4.0763	4.1423	3.4869	2.6593	2.1860	2.1590	1.1082	1.1111	2.1786	2.1719	2.8348	3.5274
C6	2.4493	3.2953	3.2068	2.5995	1.5359		1.5323	4.0518	3.9995	4.2787	3.3266	2.8358	3.5203	2.1614	2.1716	1.1087	1.1098	2.2012	2.1718
C7	1.4342	2.4253	2.9288	3.0847	2.5911	1.5323		3.3042	2.8390	4.0005	2.9880	3.3328	4.1389	3.5185	2.9369	2.1372	2.1590	1.1127	1.1078
H8	2.0079	1.1067	2.1837	3.0426	4.0763	4.0518	3.3042		1.7913	2.3546	3.0686	2.8182	3.8304	4.9439	4.6041	4.1477	5.1014	3.5923	4.0212
H9	2.0933	1.1149	2.1805	3.5156	4.1423	3.9995	2.8390	1.7913		2.5949	2.3839	3.8033	4.3271	5.2077	4.2765	4.4945	4.8334	2.5874	3.5105
H10	3.3867	2.1416	1.1087	2.1869	3.4869	4.2787	4.0005	2.3546	2.5949		1.7667	2.6689	2.3676	4.2920	3.6238	4.7385	5.2210	3.8455	5.0423
H11	3.0205	2.1853	1.1088	2.1652	2.6593	3.3266	2.9880	3.0686	2.3839	1.7667		3.0770	2.6184	3.6602	2.3841	4.1334	4.0353	2.4757	4.0358
H12	2.8434	2.7251	2.1850	1.1090	2.1860	2.8358	3.3328	2.8182	3.8033	2.6689	3.0770		1.7764	2.5601	3.0881	2.7518	3.8691	3.8592	4.2655
H13	4.0094	3.4946	2.1655	1.1075	2.1590	3.5203	4.1389	3.8304	4.3271	2.3676	2.6184	1.7764		2.4143	2.5058	3.8636	4.3227	4.2439	5.2085
H14	4.0559	4.3544	3.5075	2.1738	1.1082	2.1614	3.5185	4.9439	5.2077	4.2920	3.6602	2.5601	2.4143		1.7721	2.4478	2.5155	3.8675	4.3242
H15	3.7028	3.7310	2.7518	2.1606	1.1111	2.1716	2.9369	4.6041	4.2765	3.6238	2.3841	3.0881	2.5058	1.7721		3.0847	2.4411	2.7556	3.8653
H16	2.6047	3.6449	3.7507	2.9447	2.1786	1.1087	2.1372	4.1477	4.4945	4.7385	4.1334	2.7518	3.8636	2.4478	3.0847		1.7785	3.0851	2.5008
H17	3.3777	4.2720	4.1376	3.5345	2.1719	1.1098	2.1590	5.1014	4.8334	5.2210	4.0353	3.8691	4.3227	2.5155	2.4411	1.7785		2.5859	2.4209
H18	2.1055	2.5328	2.8132	3.3148	2.8348	2.2012	1.1127	3.5923	2.5874	3.8455	2.4757	3.8592	4.2439	3.8675	2.7556	3.0851	2.5859		1.7885
H19	2.0372	3.2587	3.9983	4.1443	3.5274	2.1718	1.1078	4.0212	3.5105	5.0423	4.0358	4.2655	5.2085	4.3242	3.8653	2.5008	2.4209	1.7885

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.630	O1	C2	H8	103.830
O1	C2	H9	109.964	O1	C7	C6	111.267
O1	C7	H18	110.892	O1	C7	H19	105.812
C2	O1	C7	115.626	C2	C3	C4	114.986
C2	C3	H10	106.800	C2	C3	H11	110.139
C3	C2	H8	110.135	C3	C2	H9	109.416
C3	C4	C5	112.972	C3	C4	H12	110.114
C3	C4	H13	108.689	C4	C3	H10	110.280
C4	C3	H11	108.594	C4	C5	C6	115.367
C4	C5	H14	109.250	C4	C5	H15	108.073
C5	C4	H12	110.147	C5	C4	H13	108.153
C5	C6	C7	115.232	C5	C6	H16	109.876
C5	C6	H17	109.300	C6	C5	H14	108.573
C6	C5	H15	109.199	C6	C7	H18	111.669
C6	C7	H19	109.643	C7	C6	H16	106.943
C7	C6	H17	108.544	H8	C2	H9	107.475
H10	C3	H11	105.636	H12	C4	H13	106.529
H14	C5	H15	105.974	H16	C6	H17	106.582
H18	C7	H19	107.306

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.531
2	C	1.015
3	C	0.641
4	C	0.967
5	C	0.607
6	C	0.751
7	C	0.945
8	H	-0.471
9	H	-0.305
10	H	-0.380
11	H	-0.404
12	H	-0.379
13	H	-0.365
14	H	-0.337
15	H	-0.353
16	H	-0.357
17	H	-0.306
18	H	-0.226
19	H	-0.512

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

	x	y	z	Total
	0.415	0.885	0.902	1.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.801	-2.183	-0.544
y	-2.183	-46.436	-1.699
z	-0.544	-1.699	-46.096

Traceless
	x	y	z
x	1.465	-2.183	-0.544
y	-2.183	-0.988	-1.699
z	-0.544	-1.699	-0.478

Polar
3z²-r²	-0.955
x²-y²	1.635
xy	-2.183
xz	-0.544
yz	-1.699

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

	x	y	z
x	13.138	-0.396	-0.134
y	-0.396	12.423	-0.171
z	-0.134	-0.171	10.695

<r²> (average value of r²) Å²

<r²>	214.864
(<r²>)^1/2	14.658

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)