CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-310.785787
Energy at 298.15K
HF Energy	-310.447597
Nuclear repulsion energy	334.984511

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3114	70.36
2	A	3099	3099	88.51
3	A	3095	3095	29.13
4	A	3089	3089	56.24
5	A	3080	3080	26.32
6	A	3074	3074	45.86
7	A	3052	3052	21.36
8	A	3048	3048	36.14
9	A	3043	3043	37.60
10	A	3030	3030	22.40
11	A	3022	3022	42.40
12	A	3003	3003	80.74
13	A	1546	1546	7.54
14	A	1535	1535	3.53
15	A	1526	1526	5.82
16	A	1523	1523	5.74
17	A	1518	1518	4.44
18	A	1504	1504	3.69
19	A	1440	1440	3.85
20	A	1423	1423	8.72
21	A	1418	1418	1.78
22	A	1411	1411	3.21
23	A	1404	1404	0.28
24	A	1383	1383	0.23
25	A	1349	1349	2.60
26	A	1336	1336	9.59
27	A	1307	1307	3.14
28	A	1290	1290	16.60
29	A	1261	1261	2.00
30	A	1224	1224	4.70
31	A	1184	1184	72.67
32	A	1146	1146	49.88
33	A	1127	1127	4.62
34	A	1060	1060	2.43
35	A	1046	1046	11.14
36	A	1023	1023	14.77
37	A	1000	1000	12.42
38	A	916	916	0.27
39	A	912	912	3.40
40	A	864	864	2.81
41	A	841	841	3.95
42	A	820	820	6.90
43	A	764	764	1.40
44	A	571	571	6.34
45	A	510	510	2.18
46	A	418	418	1.66
47	A	358	358	0.63
48	A	322	322	0.10
49	A	273	273	2.63
50	A	193	193	2.56
51	A	142	142	2.18

Unscaled Zero Point Vibrational Energy (zpe) 38816.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38816.3 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/6-311G*

A	B	C
0.11092	0.10059	0.06053

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.763	-1.207	-0.499
C2	-1.694	-0.245	-0.029
C3	-1.085	1.097	0.407
C4	0.161	1.518	-0.386
C5	1.452	0.865	0.130
C6	1.564	-0.646	-0.096
C7	0.350	-1.456	0.351
H8	-2.367	-0.091	-0.874
H9	-2.289	-0.666	0.795
H10	-1.869	1.856	0.310
H11	-0.830	1.071	1.471
H12	0.024	1.298	-1.449
H13	0.275	2.604	-0.305
H14	2.313	1.351	-0.342
H15	1.538	1.078	1.203
H16	1.707	-0.850	-1.162
H17	2.455	-1.024	0.419
H18	0.096	-1.257	1.400
H19	0.567	-2.523	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		1.4186	2.4960	2.8792	3.0977	2.4272	1.4220	1.9896	2.0718	3.3549	3.0124	2.7920	3.9538	4.0035	3.6620	2.5823	3.3515	2.0848	2.0211
C2	1.4186		1.5362	2.5835	3.3400	3.2829	2.4054	1.0916	1.0995	2.1351	2.1745	2.7111	3.4738	4.3241	3.7029	3.6356	4.2451	2.5036	3.2229
C3	2.4960	1.5362		1.5356	2.5632	3.2105	2.9287	2.1664	2.1694	1.0951	1.0951	2.1718	2.1515	3.4889	2.7416	3.7485	4.1270	2.8145	3.9817
C4	2.8792	2.5835	1.5356		1.5363	2.5951	3.0692	3.0357	3.4875	2.1714	2.1516	1.0948	1.0944	2.1591	2.1481	2.9334	3.5174	3.3007	4.1135
C5	3.0977	3.3400	2.5632	1.5363		1.5319	2.5789	4.0631	4.0965	3.4701	2.6552	2.1726	2.1439	1.0949	1.0972	2.1629	2.1581	2.8211	3.5051
C6	2.4272	3.2829	3.2105	2.5951	1.5319		1.5262	4.0453	3.9541	4.2666	3.3368	2.8246	3.5017	2.1468	2.1585	1.0947	1.0965	2.1838	2.1564
C7	1.4220	2.4054	2.9287	3.0692	2.5789	1.5262		3.2777	2.7895	3.9861	3.0053	3.3056	4.1124	3.4943	2.9252	2.1205	2.1503	1.0981	1.0929
H8	1.9896	1.0916	2.1664	3.0357	4.0631	4.0453	3.2777		1.7668	2.3322	3.0355	2.8243	3.8162	4.9257	4.5748	4.1543	5.0789	3.5492	3.9775
H9	2.0718	1.0995	2.1694	3.4875	4.0965	3.9541	2.7895	1.7668		2.6026	2.3674	3.7738	4.2982	5.1511	4.2252	4.4529	4.7721	2.5298	3.4470
H10	3.3549	2.1351	1.0951	2.1714	3.4701	4.2666	3.9861	2.3322	2.6026		1.7449	2.6435	2.3522	4.2618	3.6067	4.7198	5.1960	3.8390	5.0110
H11	3.0124	2.1745	1.0951	2.1516	2.6552	3.3368	3.0053	3.0355	2.3674	1.7449		3.0515	2.5936	3.6389	2.3830	4.1308	4.0358	2.5063	4.0405
H12	2.7920	2.7111	2.1718	1.0948	2.1726	2.8246	3.3056	2.8243	3.7738	2.6435	3.0515		1.7539	2.5431	3.0617	2.7441	3.8455	3.8278	4.2230
H13	3.9538	3.4738	2.1515	1.0944	2.1439	3.5017	4.1124	3.8162	4.2982	2.3522	2.5936	1.7539		2.3919	2.4894	3.8359	4.2933	4.2244	5.1667
H14	4.0035	4.3241	3.4889	2.1591	1.0949	2.1468	3.4943	4.9257	5.1511	4.2618	3.6389	2.5431	2.3919		1.7494	2.4264	2.4976	3.8409	4.2929
H15	3.6620	3.7029	2.7416	2.1481	1.0972	2.1585	2.9252	4.5748	4.2252	3.6067	2.3830	3.0617	2.4894	1.7494		3.0562	2.4234	2.7516	3.8461
H16	2.5823	3.6356	3.7485	2.9334	2.1629	1.0947	2.1205	4.1543	4.4529	4.7198	4.1308	2.7441	3.8359	2.4264	3.0562		1.7572	3.0541	2.4769
H17	3.3515	4.2451	4.1270	3.5174	2.1581	1.0965	2.1503	5.0789	4.7721	5.1960	4.0358	3.8455	4.2933	2.4976	2.4234	1.7572		2.5664	2.4165
H18	2.0848	2.5036	2.8145	3.3007	2.8211	2.1838	1.0981	3.5492	2.5298	3.8390	2.5063	3.8278	4.2244	3.8409	2.7516	3.0541	2.5664		1.7649
H19	2.0211	3.2229	3.9817	4.1135	3.5051	2.1564	1.0929	3.9775	3.4470	5.0110	4.0405	4.2230	5.1667	4.2929	3.8461	2.4769	2.4165	1.7649

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.226	O1	C2	H8	104.099
O1	C2	H9	110.077	O1	C7	C6	110.777
O1	C7	H18	110.988	O1	C7	H19	106.225
C2	O1	C7	115.730	C2	C3	C4	114.500
C2	C3	H10	107.280	C2	C3	H11	110.336
C3	C2	H8	109.906	C3	C2	H9	109.679
C3	C4	C5	113.109	C3	C4	H12	110.189
C3	C4	H13	108.620	C4	C3	H10	110.139
C4	C3	H11	108.589	C4	C5	C6	115.519
C4	C5	H14	109.132	C4	C5	H15	108.151
C5	C4	H12	110.200	C5	C4	H13	107.988
C5	C6	C7	114.979	C5	C6	H16	109.738
C5	C6	H17	109.260	C6	C5	H14	108.476
C6	C5	H15	109.254	C6	C7	H18	111.594
C6	C7	H19	109.734	C7	C6	H16	106.850
C7	C6	H17	109.047	H8	C2	H9	107.476
H10	C3	H11	105.631	H12	C4	H13	106.480
H14	C5	H15	105.884	H16	C6	H17	106.628
H18	C7	H19	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.353
2	C	-0.191
3	C	-0.484
4	C	-0.397
5	C	-0.424
6	C	-0.403
7	C	-0.221
8	H	0.204
9	H	0.194
10	H	0.215
11	H	0.209
12	H	0.216
13	H	0.211
14	H	0.212
15	H	0.200
16	H	0.212
17	H	0.200
18	H	0.187
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
	0.280	0.831	1.009	1.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.267	-2.140	-0.506
y	-2.140	-46.374	-1.852
z	-0.506	-1.852	-45.877

Traceless
	x	y	z
x	1.858	-2.140	-0.506
y	-2.140	-1.302	-1.852
z	-0.506	-1.852	-0.557

Polar
3z²-r²	-1.113
x²-y²	2.107
xy	-2.140
xz	-0.506
yz	-1.852

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

	x	y	z
x	11.032	-0.375	-0.086
y	-0.375	10.311	-0.185
z	-0.086	-0.185	9.065

<r²> (average value of r²) Å²

<r²>	212.379
(<r²>)^1/2	14.573

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP/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: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)