CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.808408
Energy at 298.15K
HF Energy	-310.808408
Nuclear repulsion energy	336.634504

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 PBE1PBE/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3088	73.42
2	A	3082	3082	52.11
3	A	3077	3077	11.54
4	A	3070	3070	67.71
5	A	3067	3067	22.29
6	A	3063	3063	27.61
7	A	3034	3034	28.06
8	A	3034	3034	18.37
9	A	3030	3030	20.36
10	A	3015	3015	21.41
11	A	3000	3000	39.65
12	A	2980	2980	76.73
13	A	1507	1507	6.33
14	A	1498	1498	5.53
15	A	1486	1486	8.29
16	A	1481	1481	7.12
17	A	1476	1476	5.15
18	A	1463	1463	3.65
19	A	1415	1415	3.79
20	A	1399	1399	5.44
21	A	1393	1393	2.74
22	A	1386	1386	1.79
23	A	1378	1378	0.29
24	A	1358	1358	0.56
25	A	1329	1329	5.45
26	A	1315	1315	15.15
27	A	1289	1289	7.42
28	A	1270	1270	18.94
29	A	1240	1240	1.90
30	A	1204	1204	15.04
31	A	1189	1189	95.33
32	A	1140	1140	11.20
33	A	1127	1127	3.49
34	A	1057	1057	6.21
35	A	1032	1032	13.05
36	A	1030	1030	7.92
37	A	991	991	7.97
38	A	914	914	2.69
39	A	906	906	1.01
40	A	867	867	2.13
41	A	833	833	5.06
42	A	818	818	5.91
43	A	766	766	0.86
44	A	568	568	5.50
45	A	498	498	2.10
46	A	413	413	1.46
47	A	352	352	0.58
48	A	319	319	0.15
49	A	272	272	1.98
50	A	189	189	1.85
51	A	139	139	2.52

Unscaled Zero Point Vibrational Energy (zpe) 38422.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38422.3 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 PBE1PBE/6-311+G(3df,2p)

A	B	C
0.11225	0.10150	0.06115

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

Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.812	-1.182	-0.482
C2	-1.693	-0.177	-0.043
C3	-1.030	1.121	0.411
C4	0.218	1.507	-0.379
C5	1.479	0.809	0.125
C6	1.527	-0.696	-0.105
C7	0.292	-1.455	0.351
H8	-2.337	0.018	-0.904
H9	-2.334	-0.562	0.763
H10	-1.786	1.909	0.338
H11	-0.766	1.062	1.472
H12	0.069	1.296	-1.444
H13	0.369	2.587	-0.296
H14	2.357	1.263	-0.345
H15	1.573	1.013	1.199
H16	1.654	-0.905	-1.172
H17	2.404	-1.113	0.403
H18	0.054	-1.239	1.402
H19	0.476	-2.530	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4067	2.4803	2.8817	3.0957	2.4184	1.4092	1.9861	2.0626	3.3431	2.9760	2.8002	3.9543	4.0050	3.6514	2.5754	3.3359	2.0741	2.0133
C2	1.4067		1.5268	2.5691	3.3259	3.2616	2.3925	1.0927	1.1003	2.1223	2.1653	2.6898	3.4573	4.3087	3.6911	3.6059	4.2255	2.5030	3.2159
C3	2.4803	1.5268		1.5268	2.5445	3.1788	2.8956	2.1572	2.1586	1.0944	1.0951	2.1630	2.1456	3.4732	2.7219	3.7166	4.0965	2.7797	3.9519
C4	2.8817	2.5691	1.5268		1.5272	2.5771	3.0513	3.0031	3.4789	2.1667	2.1439	1.0952	1.0937	2.1532	2.1384	2.9167	3.5005	3.2775	4.0986
C5	3.0957	3.3259	2.5445	1.5272		1.5232	2.5663	4.0306	4.1026	3.4524	2.6307	2.1648	2.1383	1.0943	1.0970	2.1564	2.1508	2.8031	3.4901
C6	2.4184	3.2616	3.1788	2.5771	1.5232		1.5196	4.0095	3.9599	4.2376	3.2915	2.8078	3.4866	2.1410	2.1496	1.0948	1.0955	2.1760	2.1484
C7	1.4092	2.3925	2.8956	3.0513	2.5663	1.5196		3.2637	2.8040	3.9533	2.9508	3.2915	4.0938	3.4836	2.9067	2.1159	2.1404	1.0987	1.0937
H8	1.9861	1.0927	2.1572	3.0031	4.0306	4.0095	3.2637		1.7654	2.3278	3.0332	2.7771	3.7798	4.8881	4.5496	4.1048	5.0457	3.5512	3.9753
H9	2.0626	1.1003	2.1586	3.4789	4.1026	3.9599	2.8040	1.7654		2.5661	2.3659	3.7550	4.2831	5.1545	4.2355	4.4463	4.7838	2.5629	3.4650
H10	3.3431	2.1223	1.0944	2.1667	3.4524	4.2376	3.9533	2.3278	2.5661		1.7447	2.6448	2.3465	4.2488	3.5821	4.6938	5.1664	3.7980	4.9824
H11	2.9760	2.1653	1.0951	2.1439	2.6307	3.2915	2.9508	3.0332	2.3659	1.7447		3.0423	2.5962	3.6191	2.3559	4.0884	3.9903	2.4435	3.9836
H12	2.8002	2.6898	2.1630	1.0952	2.1648	2.8078	3.2915	2.7771	3.7550	2.6448	3.0423		1.7537	2.5383	3.0539	2.7253	3.8288	3.8108	4.2152
H13	3.9543	3.4573	2.1456	1.0937	2.1383	3.4866	4.0938	3.7798	4.2831	2.3465	2.5962	1.7537		2.3896	2.4829	3.8228	4.2802	4.1977	5.1505
H14	4.0050	4.3087	3.4732	2.1532	1.0943	2.1410	3.4836	4.8881	5.1545	4.2488	3.6191	2.5383	2.3896		1.7495	2.4244	2.4911	3.8232	4.2796
H15	3.6514	3.6911	2.7219	2.1384	1.0970	2.1496	2.9067	4.5496	4.2355	3.5821	2.3559	3.0539	2.4829	1.7495		3.0502	2.4170	2.7241	3.8214
H16	2.5754	3.6059	3.7166	2.9167	2.1564	1.0948	2.1159	4.1048	4.4463	4.6938	4.0884	2.7253	3.8228	2.4244	3.0502		1.7561	3.0489	2.4763
H17	3.3359	4.2255	4.0965	3.5005	2.1508	1.0955	2.1404	5.0457	4.7838	5.1664	3.9903	3.8288	4.2802	2.4911	2.4170	1.7561		2.5569	2.3960
H18	2.0741	2.5030	2.7797	3.2775	2.8031	2.1760	1.0987	3.5512	2.5629	3.7980	2.4435	3.8108	4.1977	3.8232	2.7241	3.0489	2.5569		1.7627
H19	2.0133	3.2159	3.9519	4.0986	3.4901	2.1484	1.0937	3.9753	3.4650	4.9824	3.9836	4.2152	5.1505	4.2796	3.8214	2.4763	2.3960	1.7627

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.386	O1	C2	H8	104.537
O1	C2	H9	110.124	O1	C7	C6	111.270
O1	C7	H18	110.981	O1	C7	H19	106.425
C2	O1	C7	116.342	C2	C3	C4	114.561
C2	C3	H10	106.971	C2	C3	H11	110.266
C3	C2	H8	109.759	C3	C2	H9	109.430
C3	C4	C5	112.852	C3	C4	H12	110.078
C3	C4	H13	108.801	C4	C3	H10	110.417
C4	C3	H11	108.590	C4	C5	C6	115.312
C4	C5	H14	109.327	C4	C5	H15	108.028
C5	C4	H12	110.187	C5	C4	H13	108.204
C5	C6	C7	115.001	C5	C6	H16	109.833
C5	C6	H17	109.348	C6	C5	H14	108.658
C6	C5	H15	109.165	C6	C7	H18	111.399
C6	C7	H19	109.514	C7	C6	H16	106.936
C7	C6	H17	108.778	H8	C2	H9	107.225
H10	C3	H11	105.669	H12	C4	H13	106.491
H14	C5	H15	105.946	H16	C6	H17	106.598
H18	C7	H19	107.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.727
2	C	0.012
3	C	-0.201
4	C	-0.013
5	C	-0.303
6	C	-0.082
7	C	-0.008
8	H	0.110
9	H	0.101
10	H	0.099
11	H	0.134
12	H	0.120
13	H	0.081
14	H	0.093
15	H	0.140
16	H	0.136
17	H	0.097
18	H	0.120
19	H	0.091

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

	x	y	z	Total
	0.387	0.878	0.947	1.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.944	-2.151	-0.577
y	-2.151	-45.694	-1.751
z	-0.577	-1.751	-45.336

Traceless
	x	y	z
x	1.571	-2.151	-0.577
y	-2.151	-1.054	-1.751
z	-0.577	-1.751	-0.518

Polar
3z²-r²	-1.035
x²-y²	1.750
xy	-2.151
xz	-0.577
yz	-1.751

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

	x	y	z
x	12.057	-0.317	-0.108
y	-0.317	11.459	-0.158
z	-0.108	-0.158	9.891

<r²> (average value of r²) Å²

<r²>	210.219
(<r²>)^1/2	14.499

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)