CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-310.814046
Energy at 298.15K
HF Energy	-310.814046
Nuclear repulsion energy	336.600973

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2970	80.93
2	A	3085	2965	49.04
3	A	3081	2961	14.40
4	A	3072	2952	65.21
5	A	3070	2950	31.66
6	A	3066	2947	20.59
7	A	3039	2920	24.49
8	A	3038	2919	19.81
9	A	3034	2915	19.63
10	A	3020	2902	21.05
11	A	3002	2885	41.04
12	A	2981	2865	77.14
13	A	1507	1448	5.81
14	A	1498	1439	5.16
15	A	1485	1428	7.34
16	A	1480	1423	7.02
17	A	1475	1418	4.93
18	A	1463	1406	3.39
19	A	1417	1362	3.21
20	A	1400	1345	5.81
21	A	1395	1340	3.48
22	A	1388	1334	2.01
23	A	1380	1327	0.12
24	A	1360	1307	0.23
25	A	1329	1277	4.64
26	A	1316	1265	14.41
27	A	1290	1240	6.72
28	A	1271	1221	20.59
29	A	1242	1194	2.17
30	A	1205	1158	14.01
31	A	1190	1144	95.51
32	A	1140	1096	11.42
33	A	1128	1084	3.62
34	A	1058	1017	6.02
35	A	1033	993	10.81
36	A	1031	990	9.36
37	A	992	954	8.18
38	A	915	879	2.59
39	A	907	872	0.97
40	A	868	834	2.01
41	A	835	802	4.88
42	A	819	787	5.78
43	A	766	736	0.90
44	A	568	546	5.41
45	A	498	479	2.15
46	A	413	397	1.49
47	A	352	338	0.61
48	A	319	306	0.15
49	A	272	262	1.96
50	A	189	181	1.88
51	A	138	132	2.30

Unscaled Zero Point Vibrational Energy (zpe) 38452.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 36952.5 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 PBE1PBE/cc-pVTZ

A	B	C
0.11217	0.10153	0.06114

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.806	-1.185	-0.485
C2	-1.691	-0.186	-0.040
C3	-1.036	1.118	0.410
C4	0.211	1.508	-0.380
C5	1.475	0.816	0.125
C6	1.530	-0.689	-0.103
C7	0.299	-1.454	0.350
H8	-2.341	0.006	-0.898
H9	-2.327	-0.573	0.770
H10	-1.796	1.901	0.333
H11	-0.773	1.063	1.471
H12	0.064	1.296	-1.444
H13	0.357	2.589	-0.296
H14	2.350	1.273	-0.345
H15	1.568	1.021	1.199
H16	1.659	-0.898	-1.169
H17	2.409	-1.101	0.406
H18	0.060	-1.242	1.402
H19	0.489	-2.528	0.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4077	2.4817	2.8808	3.0947	2.4184	1.4104	1.9865	2.0649	3.3434	2.9806	2.7986	3.9535	4.0028	3.6518	2.5743	3.3368	2.0765	2.0146
C2	1.4077		1.5267	2.5694	3.3247	3.2612	2.3918	1.0927	1.1002	2.1228	2.1649	2.6917	3.4578	4.3075	3.6894	3.6067	4.2247	2.5022	3.2159
C3	2.4817	1.5267		1.5265	2.5448	3.1802	2.8983	2.1563	2.1576	1.0942	1.0949	2.1626	2.1450	3.4729	2.7224	3.7178	4.0976	2.7847	3.9547
C4	2.8808	2.5694	1.5265		1.5270	2.5778	3.0522	3.0063	3.4775	2.1657	2.1429	1.0950	1.0935	2.1525	2.1378	2.9173	3.5006	3.2804	4.0988
C5	3.0947	3.3247	2.5448	1.5270		1.5230	2.5665	4.0328	4.0983	3.4525	2.6316	2.1643	2.1376	1.0942	1.0968	2.1557	2.1503	2.8048	3.4897
C6	2.4184	3.2612	3.1802	2.5778	1.5230		1.5193	4.0127	3.9562	4.2385	3.2944	2.8090	3.4866	2.1404	2.1492	1.0947	1.0954	2.1753	2.1472
C7	1.4104	2.3918	2.8983	3.0522	2.5665	1.5193		3.2643	2.8007	3.9557	2.9566	3.2922	4.0944	3.4831	2.9080	2.1146	2.1407	1.0987	1.0936
H8	1.9865	1.0927	2.1563	3.0063	4.0328	4.0127	3.2643		1.7652	2.3251	3.0312	2.7832	3.7834	4.8908	4.5502	4.1101	5.0483	3.5507	3.9758
H9	2.0649	1.1002	2.1576	3.4775	4.0983	3.9562	2.8007	1.7652		2.5683	2.3628	3.7562	4.2818	5.1504	4.2298	4.4447	4.7789	2.5576	3.4636
H10	3.3434	2.1228	1.0942	2.1657	3.4525	4.2385	3.9557	2.3251	2.5683		1.7447	2.6425	2.3459	4.2481	3.5832	4.6940	5.1672	3.8036	4.9849
H11	2.9806	2.1649	1.0949	2.1429	2.6316	3.2944	2.9566	3.0312	2.3628	1.7447		3.0417	2.5933	3.6192	2.3570	4.0909	3.9929	2.4522	3.9903
H12	2.7986	2.6917	2.1626	1.0950	2.1643	2.8090	3.2922	2.7832	3.7562	2.6425	3.0417		1.7536	2.5369	3.0531	2.7267	3.8295	3.8132	4.2147
H13	3.9535	3.4578	2.1450	1.0935	2.1376	3.4866	4.0944	3.7834	4.2818	2.3459	2.5933	1.7536		2.3887	2.4812	3.8229	4.2793	4.2005	5.1505
H14	4.0028	4.3075	3.4729	2.1525	1.0942	2.1404	3.4831	4.8908	5.1504	4.2481	3.6192	2.5369	2.3887		1.7494	2.4228	2.4904	3.8244	4.2780
H15	3.6518	3.6894	2.7224	2.1378	1.0968	2.1492	2.9080	4.5502	4.2298	3.5832	2.3570	3.0531	2.4812	1.7494		3.0494	2.4161	2.7271	3.8228
H16	2.5743	3.6067	3.7178	2.9173	2.1557	1.0947	2.1146	4.1101	4.4447	4.6940	4.0909	2.7267	3.8229	2.4228	3.0494		1.7562	3.0477	2.4731
H17	3.3368	4.2247	4.0976	3.5006	2.1503	1.0954	2.1407	5.0483	4.7789	5.1672	3.9929	3.8295	4.2793	2.4904	2.4161	1.7562		2.5557	2.3962
H18	2.0765	2.5022	2.7847	3.2804	2.8048	2.1753	1.0987	3.5507	2.5576	3.8036	2.4522	3.8132	4.2005	3.8244	2.7271	3.0477	2.5557		1.7628
H19	2.0146	3.2159	3.9547	4.0988	3.4897	2.1472	1.0936	3.9758	3.4636	4.9849	3.9903	4.2147	5.1505	4.2780	3.8228	2.4731	2.3962	1.7628

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.435	O1	C2	H8	104.506
O1	C2	H9	110.243	O1	C7	C6	111.224
O1	C7	H18	111.093	O1	C7	H19	106.441
C2	O1	C7	116.145	C2	C3	C4	114.605
C2	C3	H10	107.020	C2	C3	H11	110.250
C3	C2	H8	109.697	C3	C2	H9	109.361
C3	C4	C5	112.900	C3	C4	H12	110.076
C3	C4	H13	108.781	C4	C3	H10	110.371
C4	C3	H11	108.539	C4	C5	C6	115.382
C4	C5	H14	109.297	C4	C5	H15	108.004
C5	C4	H12	110.175	C5	C4	H13	108.172
C5	C6	C7	115.048	C5	C6	H16	109.795
C5	C6	H17	109.331	C6	C5	H14	108.628
C6	C5	H15	109.160	C6	C7	H18	111.376
C6	C7	H19	109.446	C7	C6	H16	106.867
C7	C6	H17	108.832	H8	C2	H9	107.216
H10	C3	H11	105.688	H12	C4	H13	106.506
H14	C5	H15	105.961	H16	C6	H17	106.621
H18	C7	H19	107.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.286
2	C	-0.005
3	C	-0.219
4	C	-0.162
5	C	-0.188
6	C	-0.170
7	C	-0.003
8	H	0.086
9	H	0.068
10	H	0.097
11	H	0.091
12	H	0.088
13	H	0.096
14	H	0.095
15	H	0.086
16	H	0.090
17	H	0.086
18	H	0.056
19	H	0.094

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

	x	y	z	Total
	0.351	0.823	0.904	1.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.831	-2.092	-0.508
y	-2.092	-45.521	-1.666
z	-0.508	-1.666	-45.144

Traceless
	x	y	z
x	1.501	-2.092	-0.508
y	-2.092	-1.033	-1.666
z	-0.508	-1.666	-0.468

Polar
3z²-r²	-0.936
x²-y²	1.690
xy	-2.092
xz	-0.508
yz	-1.666

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

	x	y	z
x	11.710	-0.347	-0.103
y	-0.347	11.060	-0.186
z	-0.103	-0.186	9.563

<r²> (average value of r²) Å²

<r²>	210.152
(<r²>)^1/2	14.497

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)