CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-310.965710
Energy at 298.15K
HF Energy	-310.965710
Nuclear repulsion energy	335.086036

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2969	93.09
2	A	3097	2963	50.63
3	A	3092	2958	7.28
4	A	3084	2951	69.14
5	A	3079	2946	30.60
6	A	3075	2942	34.41
7	A	3049	2917	16.13
8	A	3044	2912	25.35
9	A	3042	2910	37.50
10	A	3028	2897	23.02
11	A	3012	2882	43.77
12	A	2990	2860	80.33
13	A	1537	1471	4.64
14	A	1526	1460	3.26
15	A	1517	1452	4.65
16	A	1512	1447	5.35
17	A	1507	1442	4.22
18	A	1496	1431	2.39
19	A	1438	1376	6.04
20	A	1418	1357	14.69
21	A	1413	1352	0.73
22	A	1405	1344	3.77
23	A	1398	1337	0.89
24	A	1373	1314	0.18
25	A	1341	1283	3.28
26	A	1328	1271	13.78
27	A	1302	1245	4.12
28	A	1282	1226	20.76
29	A	1251	1197	2.11
30	A	1218	1166	6.05
31	A	1194	1142	104.61
32	A	1148	1098	17.29
33	A	1128	1080	3.32
34	A	1059	1013	3.89
35	A	1040	995	7.44
36	A	1030	985	13.88
37	A	997	954	7.53
38	A	915	876	2.66
39	A	913	873	1.26
40	A	867	830	2.30
41	A	840	803	4.35
42	A	821	786	5.59
43	A	768	734	1.04
44	A	569	545	5.62
45	A	502	481	2.15
46	A	414	396	1.56
47	A	355	340	0.69
48	A	321	307	0.14
49	A	273	261	2.28
50	A	190	182	2.14
51	A	138	132	2.39

Unscaled Zero Point Vibrational Energy (zpe) 38719.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37042.9 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 B3PW91/6-31G*

A	B	C
0.11094	0.10077	0.06056

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.787	-1.200	-0.489
C2	-1.693	-0.216	-0.036
C3	-1.063	1.112	0.408
C4	0.187	1.518	-0.382
C5	1.466	0.842	0.129
C6	1.549	-0.669	-0.101
C7	0.323	-1.459	0.351
H8	-2.354	-0.044	-0.894
H9	-2.318	-0.616	0.781
H10	-1.838	1.885	0.319
H11	-0.805	1.073	1.475
H12	0.046	1.304	-1.450
H13	0.319	2.605	-0.297
H14	2.338	1.314	-0.343
H15	1.556	1.049	1.206
H16	1.682	-0.875	-1.172
H17	2.438	-1.066	0.408
H18	0.081	-1.258	1.407
H19	0.529	-2.534	0.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4128	2.4951	2.8897	3.1029	2.4265	1.4163	1.9889	2.0735	3.3583	3.0039	2.8089	3.9670	4.0140	3.6638	2.5826	3.3506	2.0862	2.0203
C2	1.4128		1.5349	2.5811	3.3359	3.2743	2.4008	1.0960	1.1039	2.1356	2.1752	2.7082	3.4745	4.3231	3.7016	3.6220	4.2417	2.5133	3.2254
C3	2.4951	1.5349		1.5338	2.5592	3.2021	2.9217	2.1666	2.1679	1.0984	1.0989	2.1722	2.1531	3.4892	2.7392	3.7388	4.1237	2.8146	3.9806
C4	2.8897	2.5811	1.5338		1.5345	2.5918	3.0694	3.0262	3.4907	2.1746	2.1525	1.0985	1.0978	2.1610	2.1486	2.9300	3.5173	3.3041	4.1180
C5	3.1029	3.3359	2.5592	1.5345		1.5305	2.5787	4.0524	4.1077	3.4706	2.6508	2.1738	2.1461	1.0983	1.1007	2.1642	2.1594	2.8212	3.5061
C6	2.4265	3.2743	3.2021	2.5918	1.5305		1.5265	4.0309	3.9667	4.2630	3.3258	2.8237	3.5027	2.1487	2.1590	1.0982	1.0995	2.1852	2.1572
C7	1.4163	2.4008	2.9217	3.0694	2.5787	1.5265		3.2742	2.8061	3.9824	2.9913	3.3104	4.1153	3.4978	2.9227	2.1231	2.1520	1.1021	1.0972
H8	1.9889	1.0960	2.1666	3.0262	4.0524	4.0309	3.2742		1.7703	2.3361	3.0421	2.8079	3.8097	4.9156	4.5707	4.1301	5.0701	3.5631	3.9821
H9	2.0735	1.1039	2.1679	3.4907	4.1077	3.9667	2.8061	1.7703		2.5884	2.3709	3.7756	4.3000	5.1646	4.2384	4.4593	4.7924	2.5612	3.4709
H10	3.3583	2.1356	1.0984	2.1746	3.4706	4.2630	3.9824	2.3361	2.5884		1.7502	2.6491	2.3560	4.2669	3.6067	4.7153	5.1969	3.8398	5.0133
H11	3.0039	2.1752	1.0989	2.1525	2.6508	3.3258	2.9913	3.0421	2.3709	1.7502		3.0555	2.5985	3.6395	2.3770	4.1215	4.0292	2.4940	4.0305
H12	2.8089	2.7082	2.1722	1.0985	2.1738	2.8237	3.3104	2.8079	3.7756	2.6491	3.0555		1.7595	2.5460	3.0663	2.7393	3.8468	3.8377	4.2326
H13	3.9670	3.4745	2.1531	1.0978	2.1461	3.5027	4.1153	3.8097	4.3000	2.3560	2.5985	1.7595		2.3967	2.4919	3.8379	4.2970	4.2281	5.1737
H14	4.0140	4.3231	3.4892	2.1610	1.0983	2.1487	3.4978	4.9156	5.1646	4.2669	3.6395	2.5460	2.3967		1.7552	2.4311	2.4983	3.8434	4.2961
H15	3.6638	3.7016	2.7392	2.1486	1.1007	2.1590	2.9227	4.5707	4.2384	3.6067	2.3770	3.0663	2.4919	1.7552		3.0611	2.4266	2.7453	3.8438
H16	2.5826	3.6220	3.7388	2.9300	2.1642	1.0982	2.1231	4.1301	4.4593	4.7153	4.1215	2.7393	3.8379	2.4311	3.0611		1.7622	3.0596	2.4809
H17	3.3506	4.2417	4.1237	3.5173	2.1594	1.0995	2.1520	5.0701	4.7924	5.1969	4.0292	3.8468	4.2970	2.4983	2.4266	1.7622		2.5672	2.4127
H18	2.0862	2.5133	2.8146	3.3041	2.8212	2.1852	1.1021	3.5631	2.5612	3.8398	2.4940	3.8377	4.2281	3.8434	2.7453	3.0596	2.5672		1.7688
H19	2.0203	3.2254	3.9806	4.1180	3.5061	2.1572	1.0972	3.9821	3.4709	5.0133	4.0305	4.2326	5.1737	4.2961	3.8438	2.4809	2.4127	1.7688

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.598	O1	C2	H8	104.181
O1	C2	H9	110.350	O1	C7	C6	111.030
O1	C7	H18	111.256	O1	C7	H19	106.291
C2	O1	C7	116.119	C2	C3	C4	114.518
C2	C3	H10	107.222	C2	C3	H11	110.258
C3	C2	H8	109.748	C3	C2	H9	109.391
C3	C4	C5	113.037	C3	C4	H12	110.125
C3	C4	H13	108.676	C4	C3	H10	110.313
C4	C3	H11	108.563	C4	C5	C6	115.471
C4	C5	H14	109.209	C4	C5	H15	108.111
C5	C4	H12	110.196	C5	C4	H13	108.086
C5	C6	C7	115.035	C5	C6	H16	109.743
C5	C6	H17	109.286	C6	C5	H14	108.526
C6	C5	H15	109.191	C6	C7	H18	111.448
C6	C7	H19	109.518	C7	C6	H16	106.838
C7	C6	H17	108.981	H8	C2	H9	107.162
H10	C3	H11	105.599	H12	C4	H13	106.476
H14	C5	H15	105.914	H16	C6	H17	106.612
H18	C7	H19	107.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.467
2	C	-0.065
3	C	-0.356
4	C	-0.306
5	C	-0.316
6	C	-0.314
7	C	-0.082
8	H	0.166
9	H	0.143
10	H	0.166
11	H	0.160
12	H	0.170
13	H	0.159
14	H	0.160
15	H	0.152
16	H	0.171
17	H	0.152
18	H	0.142
19	H	0.165

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

	x	y	z	Total
	0.319	0.847	0.950	1.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.968	-2.136	-0.536
y	-2.136	-44.936	-1.728
z	-0.536	-1.728	-44.526

Traceless
	x	y	z
x	1.763	-2.136	-0.536
y	-2.136	-1.189	-1.728
z	-0.536	-1.728	-0.574

Polar
3z²-r²	-1.148
x²-y²	1.968
xy	-2.136
xz	-0.536
yz	-1.728

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

	x	y	z
x	10.421	-0.388	-0.045
y	-0.388	9.807	-0.177
z	-0.045	-0.177	8.562

<r²> (average value of r²) Å²

<r²>	211.442
(<r²>)^1/2	14.541

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)