CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-308.908731
Energy at 298.15K
HF Energy	-308.686567
Nuclear repulsion energy	332.534971

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3133	79.83
2	A	3128	3128	14.39
3	A	3123	3123	10.00
4	A	3110	3110	49.82
5	A	3102	3102	21.89
6	A	3095	3095	29.62
7	A	3078	3078	22.32
8	A	3070	3070	20.62
9	A	3068	3068	27.18
10	A	3053	3053	16.35
11	A	3047	3047	32.32
12	A	3029	3029	62.31
13	A	1587	1587	11.21
14	A	1576	1576	2.98
15	A	1568	1568	0.93
16	A	1566	1566	5.12
17	A	1563	1563	3.44
18	A	1553	1553	4.65
19	A	1454	1454	0.69
20	A	1438	1438	2.61
21	A	1433	1433	0.57
22	A	1418	1418	0.99
23	A	1415	1415	2.23
24	A	1411	1411	11.66
25	A	1361	1361	2.16
26	A	1354	1354	0.43
27	A	1316	1316	0.32
28	A	1296	1296	9.35
29	A	1270	1270	1.17
30	A	1249	1249	2.65
31	A	1168	1168	26.25
32	A	1121	1121	49.87
33	A	1109	1109	9.92
34	A	1079	1079	2.87
35	A	1041	1041	11.47
36	A	1012	1012	21.00
37	A	989	989	11.04
38	A	927	927	1.39
39	A	903	903	3.79
40	A	852	852	1.67
41	A	841	841	1.04
42	A	809	809	6.35
43	A	752	752	2.53
44	A	566	566	5.73
45	A	510	510	3.62
46	A	415	415	1.99
47	A	359	359	1.47
48	A	323	323	0.16
49	A	269	269	4.08
50	A	194	194	4.04
51	A	131	131	2.61

Unscaled Zero Point Vibrational Energy (zpe) 39118.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39118.5 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 B2PLYP/3-21G*

A	B	C
0.11005	0.09858	0.06015

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.621	-1.266	-0.534
C2	-1.685	-0.416	-0.007
C3	-1.213	0.992	0.424
C4	-0.016	1.499	-0.418
C5	1.348	1.019	0.143
C6	1.650	-0.477	-0.093
C7	0.529	-1.419	0.368
H8	-2.383	-0.331	-0.843
H9	-2.201	-0.908	0.829
H10	-2.063	1.677	0.326
H11	-0.923	0.993	1.481
H12	-0.126	1.170	-1.456
H13	-0.018	2.594	-0.409
H14	2.151	1.608	-0.316
H15	1.370	1.229	1.220
H16	1.789	-0.655	-1.164
H17	2.582	-0.745	0.419
H18	0.253	-1.228	1.412
H19	0.851	-2.460	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		1.4606	2.5241	2.8328	3.0914	2.4442	1.4694	2.0186	2.1175	3.3887	3.0421	2.6519	3.9092	3.9991	3.6424	2.5649	3.3823	2.1343	2.0623
C2	1.4606		1.5465	2.5729	3.3585	3.3364	2.4593	1.0922	1.0988	2.1525	2.1855	2.6545	3.4638	4.3480	3.6800	3.6693	4.3009	2.5357	3.2698
C3	2.5241	1.5465		1.5488	2.5766	3.2592	2.9752	2.1741	2.1800	1.0961	1.0956	2.1790	2.1647	3.4989	2.7130	3.7744	4.1740	2.8382	4.0250
C4	2.8328	2.5729	1.5488		1.5509	2.6047	3.0702	3.0223	3.4819	2.1860	2.1648	1.0941	1.0956	2.1721	2.1625	2.9069	3.5334	3.2949	4.1121
C5	3.0914	3.3585	2.5766	1.5509		1.5440	2.5812	4.0886	4.0966	3.4794	2.6367	2.1799	2.1575	1.0963	1.0977	2.1681	2.1702	2.8032	3.5168
C6	2.4442	3.3364	3.2592	2.6047	1.5440		1.5345	4.1048	3.9833	4.3133	3.3554	2.7798	3.5096	2.1561	2.1707	1.0945	1.0967	2.1862	2.1700
C7	1.4694	2.4593	2.9752	3.0702	2.5812	1.5345		3.3359	2.8159	4.0381	3.0272	3.2340	4.1240	3.5012	2.9058	2.1252	2.1615	1.0975	1.0935
H8	2.0186	1.0922	2.1741	3.0223	4.0886	4.1048	3.3359		1.7771	2.3455	3.0466	2.7799	3.7867	4.9597	4.5579	4.1972	5.1398	3.5831	4.0310
H9	2.1175	1.0988	2.1800	3.4819	4.0966	3.9833	2.8159	1.7771		2.6369	2.3812	3.7212	4.3083	5.1559	4.1803	4.4674	4.8040	2.5432	3.4680
H10	3.3887	2.1525	1.0961	2.1860	3.4794	4.3133	4.0381	2.3455	2.6369		1.7610	2.6808	2.3587	4.2637	3.5761	4.7432	5.2400	3.8709	5.0607
H11	3.0421	2.1855	1.0956	2.1648	2.6367	3.3554	3.0272	3.0466	2.3812	1.7610		3.0485	2.6374	3.6138	2.3205	4.1310	4.0544	2.5137	4.0636
H12	2.6519	2.6545	2.1790	1.0941	2.1799	2.7798	3.2340	2.7799	3.7212	2.6808	3.0485		1.7705	2.5840	3.0662	2.6615	3.8103	3.7581	4.1409
H13	3.9092	3.4638	2.1647	1.0956	2.1575	3.5096	4.1240	3.7867	4.3083	2.3587	2.6374	1.7705		2.3851	2.5388	3.7936	4.3128	4.2425	5.1745
H14	3.9991	4.3480	3.4989	2.1721	1.0963	2.1561	3.5012	4.9597	5.1559	4.2637	3.6138	2.5840	2.3851		1.7639	2.4432	2.5024	3.8248	4.3120
H15	3.6424	3.6800	2.7130	2.1625	1.0977	2.1707	2.9058	4.5579	4.1803	3.5761	2.3205	3.0662	2.5388	1.7639		3.0666	2.4511	2.7054	3.8423
H16	2.5649	3.6693	3.7744	2.9069	2.1681	1.0945	2.1252	4.1972	4.4674	4.7432	4.1310	2.6615	3.7936	2.4432	3.0666		1.7723	3.0536	2.4945
H17	3.3823	4.3009	4.1740	3.5334	2.1702	1.0967	2.1615	5.1398	4.8040	5.2400	4.0544	3.8103	4.3128	2.5024	2.4511	1.7723		2.5779	2.4410
H18	2.1343	2.5357	2.8382	3.2949	2.8032	2.1862	1.0975	3.5831	2.5432	3.8709	2.5137	3.7581	4.2425	3.8248	2.7054	3.0536	2.5779		1.7778
H19	2.0623	3.2698	4.0250	4.1121	3.5168	2.1700	1.0935	4.0310	3.4680	5.0607	4.0636	4.1409	5.1745	4.3120	3.8423	2.4945	2.4410	1.7778

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.116	O1	C2	H8	103.562
O1	C2	H9	110.859	O1	C7	C6	108.898
O1	C7	H18	111.681	O1	C7	H19	106.236
C2	O1	C7	114.141	C2	C3	C4	112.452
C2	C3	H10	107.868	C2	C3	H11	110.456
C3	C2	H8	109.762	C3	C2	H9	109.844
C3	C4	C5	112.454	C3	C4	H12	109.881
C3	C4	H13	108.684	C4	C3	H10	110.308
C4	C3	H11	108.688	C4	C5	C6	114.616
C4	C5	H14	109.061	C4	C5	H15	108.245
C5	C4	H12	109.799	C5	C4	H13	107.980
C5	C6	C7	113.960	C5	C6	H16	109.329
C5	C6	H17	109.371	C6	C5	H14	108.297
C6	C5	H15	109.343	C6	C7	H18	111.245
C6	C7	H19	110.196	C7	C6	H16	106.680
C7	C6	H17	109.343	H8	C2	H9	108.403
H10	C3	H11	106.926	H12	C4	H13	107.914
H14	C5	H15	107.018	H16	C6	H17	107.970
H18	C7	H19	108.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.496
2	C	-0.106
3	C	-0.427
4	C	-0.366
5	C	-0.365
6	C	-0.386
7	C	-0.119
8	H	0.202
9	H	0.172
10	H	0.194
11	H	0.188
12	H	0.202
13	H	0.186
14	H	0.190
15	H	0.178
16	H	0.205
17	H	0.179
18	H	0.171
19	H	0.200

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

	x	y	z	Total
	0.161	0.830	1.203	1.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.054	-1.921	-0.431
y	-1.921	-46.366	-2.183
z	-0.431	-2.183	-45.595

Traceless
	x	y	z
x	2.927	-1.921	-0.431
y	-1.921	-2.041	-2.183
z	-0.431	-2.183	-0.885

Polar
3z²-r²	-1.771
x²-y²	3.312
xy	-1.921
xz	-0.431
yz	-2.183

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

	x	y	z
x	9.934	-0.420	0.007
y	-0.420	9.048	-0.183
z	0.007	-0.183	7.949

<r²> (average value of r²) Å²

<r²>	213.747
(<r²>)^1/2	14.620

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/3-21G*

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: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)