CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-310.769845
Energy at 298.15K
HF Energy	-310.769845
Nuclear repulsion energy	333.778953

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3003	2982	81.93
2	A	2998	2977	48.76
3	A	2993	2972	22.32
4	A	2983	2962	27.64
5	A	2982	2961	69.83
6	A	2979	2958	19.38
7	A	2955	2935	22.27
8	A	2953	2933	20.52
9	A	2947	2927	21.13
10	A	2934	2914	20.44
11	A	2912	2892	44.13
12	A	2885	2865	85.14
13	A	1454	1444	6.44
14	A	1445	1435	4.37
15	A	1435	1425	6.23
16	A	1433	1423	5.54
17	A	1428	1418	4.22
18	A	1417	1407	3.43
19	A	1362	1352	2.86
20	A	1347	1338	5.54
21	A	1339	1330	2.51
22	A	1334	1325	1.51
23	A	1328	1319	0.30
24	A	1314	1305	0.10
25	A	1282	1273	2.80
26	A	1268	1259	6.68
27	A	1241	1232	2.89
28	A	1222	1214	13.13
29	A	1196	1188	1.64
30	A	1160	1152	4.28
31	A	1119	1111	66.64
32	A	1091	1083	26.43
33	A	1085	1077	27.16
34	A	1019	1012	6.44
35	A	997	990	6.38
36	A	980	973	14.33
37	A	953	947	13.51
38	A	877	871	1.15
39	A	875	869	2.20
40	A	832	826	1.64
41	A	802	796	4.97
42	A	788	783	6.21
43	A	736	731	1.19
44	A	550	546	5.07
45	A	480	477	2.04
46	A	399	396	1.35
47	A	341	339	0.51
48	A	307	305	0.17
49	A	263	261	1.73
50	A	183	182	2.00
51	A	123	122	1.85

Unscaled Zero Point Vibrational Energy (zpe) 37162.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 36905.7 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 PBEPBE/cc-pVTZ

A	B	C
0.11008	0.10000	0.06008

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.808	-1.205	-0.492
C2	-1.703	-0.196	-0.031
C3	-1.052	1.126	0.406
C4	0.204	1.521	-0.385
C5	1.478	0.831	0.129
C6	1.547	-0.682	-0.102
C7	0.316	-1.468	0.351
H8	-2.369	-0.020	-0.889
H9	-2.328	-0.589	0.796
H10	-1.822	1.909	0.317
H11	-0.792	1.086	1.476
H12	0.061	1.304	-1.456
H13	0.346	2.610	-0.303
H14	2.359	1.299	-0.338
H15	1.564	1.038	1.211
H16	1.682	-0.890	-1.176
H17	2.435	-1.090	0.410
H18	0.073	-1.265	1.411
H19	0.516	-2.548	0.264

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4252	2.5098	2.9094	3.1233	2.4431	1.4290	2.0000	2.0859	3.3733	3.0202	2.8248	3.9895	4.0396	3.6813	2.6006	3.3679	2.0981	2.0314
C2	1.4252		1.5376	2.5909	3.3466	3.2868	2.4163	1.1002	1.1085	2.1374	2.1787	2.7197	3.4850	4.3393	3.7064	3.6397	4.2564	2.5252	3.2464
C3	2.5098	1.5376		1.5359	2.5616	3.2063	2.9331	2.1736	2.1728	1.1019	1.1023	2.1768	2.1578	3.4951	2.7380	3.7466	4.1313	2.8277	3.9968
C4	2.9094	2.5909	1.5359		1.5369	2.5955	3.0805	3.0413	3.5011	2.1791	2.1553	1.1023	1.1010	2.1665	2.1515	2.9358	3.5248	3.3180	4.1318
C5	3.1233	3.3466	2.5616	1.5369		1.5327	2.5861	4.0693	4.1162	3.4763	2.6511	2.1782	2.1520	1.1016	1.1044	2.1695	2.1646	2.8311	3.5159
C6	2.4431	3.2868	3.2063	2.5955	1.5327		1.5294	4.0488	3.9785	4.2707	3.3292	2.8262	3.5100	2.1540	2.1636	1.1022	1.1032	2.1916	2.1626
C7	1.4290	2.4163	2.9331	3.0805	2.5861	1.5294		3.2928	2.8212	3.9971	3.0024	3.3193	4.1301	3.5081	2.9285	2.1290	2.1539	1.1064	1.1014
H8	2.0000	1.1002	2.1736	3.0413	4.0693	4.0488	3.2928		1.7790	2.3394	3.0502	2.8253	3.8246	4.9392	4.5819	4.1531	5.0904	3.5784	4.0052
H9	2.0859	1.1085	2.1728	3.5011	4.1162	3.9785	2.8212	1.7790		2.5933	2.3719	3.7902	4.3110	5.1783	4.2380	4.4784	4.8047	2.5687	3.4939
H10	3.3733	2.1374	1.1019	2.1791	3.4763	4.2707	3.9971	2.3394	2.5933		1.7562	2.6564	2.3607	4.2756	3.6086	4.7261	5.2080	3.8557	5.0330
H11	3.0202	2.1787	1.1023	2.1553	2.6511	3.3292	3.0024	3.0502	2.3719	1.7562		3.0619	2.6039	3.6418	2.3706	4.1294	4.0348	2.5060	4.0473
H12	2.8248	2.7197	2.1768	1.1023	2.1782	2.8262	3.3193	2.8253	3.7902	2.6564	3.0619		1.7652	2.5552	3.0729	2.7417	3.8535	3.8507	4.2430
H13	3.9895	3.4850	2.1578	1.1010	2.1520	3.5100	4.1301	3.8246	4.3110	2.3607	2.6039	1.7652		2.4026	2.4993	3.8461	4.3080	4.2462	5.1912
H14	4.0396	4.3393	3.4951	2.1665	1.1016	2.1540	3.5081	4.9392	5.1783	4.2756	3.6418	2.5552	2.4026		1.7608	2.4391	2.5041	3.8554	4.3076
H15	3.6813	3.7064	2.7380	2.1515	1.1044	2.1636	2.9285	4.5819	4.2380	3.6086	2.3706	3.0729	2.4993	1.7608		3.0700	2.4342	2.7510	3.8535
H16	2.6006	3.6397	3.7466	2.9358	2.1695	1.1022	2.1290	4.1531	4.4784	4.7261	4.1294	2.7417	3.8461	2.4391	3.0700		1.7673	3.0698	2.4862
H17	3.3679	4.2564	4.1313	3.5248	2.1646	1.1032	2.1539	5.0904	4.8047	5.2080	4.0348	3.8535	4.3080	2.5041	2.4342	1.7673		2.5718	2.4147
H18	2.0981	2.5252	2.8277	3.3180	2.8311	2.1916	1.1064	3.5784	2.5687	3.8557	2.5060	3.8507	4.2462	3.8554	2.7510	3.0698	2.5718		1.7768
H19	2.0314	3.2464	3.9968	4.1318	3.5159	2.1626	1.1014	4.0052	3.4939	5.0330	4.0473	4.2430	5.1912	4.3076	3.8535	2.4862	2.4147	1.7768

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.742	O1	C2	H8	103.989
O1	C2	H9	110.198	O1	C7	C6	111.302
O1	C7	H18	111.048	O1	C7	H19	106.072
C2	O1	C7	115.680	C2	C3	C4	114.910
C2	C3	H10	106.986	C2	C3	H11	110.148
C3	C2	H8	109.867	C3	C2	H9	109.327
C3	C4	C5	112.947	C3	C4	H12	110.114
C3	C4	H13	108.707	C4	C3	H10	110.316
C4	C3	H11	108.444	C4	C5	C6	115.466
C4	C5	H14	109.282	C4	C5	H15	107.970
C5	C4	H12	110.153	C5	C4	H13	108.196
C5	C6	C7	115.249	C5	C6	H16	109.776
C5	C6	H17	109.329	C6	C5	H14	108.600
C6	C5	H15	109.187	C6	C7	H18	111.495
C6	C7	H19	109.506	C7	C6	H16	106.879
C7	C6	H17	108.720	H8	C2	H9	107.312
H10	C3	H11	105.643	H12	C4	H13	106.488
H14	C5	H15	105.917	H16	C6	H17	106.517
H18	C7	H19	107.176

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.265
2	C	0.004
3	C	-0.186
4	C	-0.133
5	C	-0.155
6	C	-0.144
7	C	0.012
8	H	0.076
9	H	0.055
10	H	0.081
11	H	0.078
12	H	0.073
13	H	0.080
14	H	0.080
15	H	0.072
16	H	0.077
17	H	0.071
18	H	0.043
19	H	0.081

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

	x	y	z	Total
	0.355	0.807	0.854	1.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.335	-2.052	-0.467
y	-2.052	-46.002	-1.605
z	-0.467	-1.605	-45.674

Traceless
	x	y	z
x	1.503	-2.052	-0.467
y	-2.052	-0.997	-1.605
z	-0.467	-1.605	-0.506

Polar
3z²-r²	-1.011
x²-y²	1.667
xy	-2.052
xz	-0.467
yz	-1.605

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

	x	y	z
x	12.404	-0.397	-0.121
y	-0.397	11.644	-0.203
z	-0.121	-0.203	9.998

<r²> (average value of r²) Å²

<r²>	213.576
(<r²>)^1/2	14.614

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)