CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-310.673808
Energy at 298.15K
HF Energy	-310.673808
Nuclear repulsion energy	332.771852

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3012	2994	89.56
2	A	3010	2992	32.77
3	A	3005	2987	19.95
4	A	2994	2977	36.79
5	A	2990	2973	70.42
6	A	2989	2972	8.24
7	A	2961	2944	15.64
8	A	2958	2941	28.27
9	A	2953	2936	23.46
10	A	2939	2922	22.44
11	A	2912	2895	47.08
12	A	2880	2863	87.77
13	A	1428	1420	4.70
14	A	1417	1408	3.45
15	A	1409	1401	6.10
16	A	1404	1396	4.69
17	A	1400	1392	4.30
18	A	1388	1380	2.17
19	A	1354	1346	5.07
20	A	1341	1333	6.84
21	A	1338	1330	5.92
22	A	1330	1323	3.59
23	A	1323	1315	1.04
24	A	1300	1292	0.47
25	A	1273	1266	3.01
26	A	1261	1253	8.84
27	A	1237	1230	1.61
28	A	1214	1207	20.31
29	A	1190	1183	2.38
30	A	1157	1151	4.66
31	A	1126	1119	94.31
32	A	1098	1092	1.43
33	A	1086	1080	22.48
34	A	1026	1020	8.71
35	A	993	987	3.60
36	A	989	984	15.03
37	A	953	947	9.76
38	A	879	874	3.37
39	A	874	869	0.33
40	A	838	833	1.49
41	A	804	800	5.15
42	A	790	785	5.28
43	A	740	735	1.10
44	A	551	548	4.55
45	A	482	480	2.05
46	A	401	398	1.35
47	A	345	343	0.46
48	A	315	314	0.13
49	A	264	263	1.77
50	A	187	186	1.88
51	A	124	123	1.76

Unscaled Zero Point Vibrational Energy (zpe) 37115.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 36900.7 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 PBEPBE/cc-pVDZ

A	B	C
0.10936	0.09967	0.05983

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.793	-1.211	-0.496
C2	-1.700	-0.217	-0.027
C3	-1.068	1.122	0.402
C4	0.190	1.526	-0.386
C5	1.471	0.846	0.133
C6	1.556	-0.669	-0.101
C7	0.329	-1.470	0.351
H8	-2.381	-0.054	-0.889
H9	-2.325	-0.617	0.812
H10	-1.855	1.901	0.303
H11	-0.811	1.097	1.484
H12	0.051	1.310	-1.468
H13	0.323	2.626	-0.302
H14	2.357	1.327	-0.334
H15	1.553	1.054	1.225
H16	1.690	-0.875	-1.186
H17	2.458	-1.073	0.410
H18	0.084	-1.275	1.423
H19	0.541	-2.557	0.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4249	2.5148	2.9113	3.1232	2.4430	1.4296	2.0034	2.0995	3.3838	3.0414	2.8313	4.0011	4.0492	3.6878	2.5990	3.3782	2.1111	2.0395
C2	1.4249		1.5413	2.5967	3.3481	3.2879	2.4146	1.1101	1.1195	2.1491	2.1912	2.7344	3.5005	4.3521	3.7105	3.6422	4.2678	2.5312	3.2524
C3	2.5148	1.5413		1.5389	2.5679	3.2163	2.9446	2.1842	2.1838	1.1115	1.1125	2.1877	2.1667	3.5095	2.7483	3.7564	4.1532	2.8490	4.0175
C4	2.9113	2.5967	1.5389		1.5399	2.6012	3.0886	3.0598	3.5147	2.1898	2.1641	1.1124	1.1105	2.1767	2.1621	2.9416	3.5400	3.3367	4.1484
C5	3.1232	3.3481	2.5679	1.5399		1.5355	2.5910	4.0851	4.1238	3.4925	2.6637	2.1892	2.1614	1.1112	1.1146	2.1789	2.1755	2.8437	3.5295
C6	2.4430	3.2879	3.2163	2.6012	1.5355		1.5328	4.0615	3.9866	4.2892	3.3517	2.8370	3.5234	2.1636	2.1743	1.1122	1.1127	2.2033	2.1727
C7	1.4296	2.4146	2.9446	3.0886	2.5910	1.5328		3.2992	2.8254	4.0165	3.0290	3.3335	4.1472	3.5218	2.9382	2.1368	2.1665	1.1169	1.1112
H8	2.0034	1.1101	2.1842	3.0598	4.0851	4.0615	3.2992		1.7919	2.3491	3.0691	2.8483	3.8524	4.9665	4.6013	4.1631	5.1128	3.5934	4.0146
H9	2.0995	1.1195	2.1838	3.5147	4.1238	3.9866	2.8254	1.7919		2.6114	2.3835	3.8153	4.3321	5.1971	4.2427	4.4912	4.8213	2.5712	3.5047
H10	3.3838	2.1491	1.1115	2.1898	3.4925	4.2892	4.0165	2.3491	2.6114		1.7691	2.6679	2.3737	4.2979	3.6303	4.7413	5.2394	3.8863	5.0607
H11	3.0414	2.1912	1.1125	2.1641	2.6637	3.3517	3.0290	3.0691	2.3835	1.7691		3.0829	2.6100	3.6598	2.3789	4.1557	4.0682	2.5368	4.0844
H12	2.8313	2.7344	2.1877	1.1124	2.1892	2.8370	3.3335	2.8483	3.8153	2.6679	3.0829		1.7794	2.5699	3.0940	2.7451	3.8724	3.8786	4.2626
H13	4.0011	3.5005	2.1667	1.1105	2.1614	3.5234	4.1472	3.8524	4.3321	2.3737	2.6100	1.7794		2.4131	2.5122	3.8600	4.3289	4.2720	5.2170
H14	4.0492	4.3521	3.5095	2.1767	1.1112	2.1636	3.5218	4.9665	5.1971	4.2979	3.6598	2.5699	2.4131		1.7746	2.4534	2.5141	3.8760	4.3278
H15	3.6878	3.7105	2.7483	2.1621	1.1146	2.1743	2.9382	4.6013	4.2427	3.6303	2.3789	3.0940	2.5122	1.7746		3.0903	2.4507	2.7611	3.8725
H16	2.5990	3.6422	3.7564	2.9416	2.1789	1.1122	2.1368	4.1631	4.4912	4.7413	4.1557	2.7451	3.8600	2.4534	3.0903		1.7822	3.0892	2.4965
H17	3.3782	4.2678	4.1532	3.5400	2.1755	1.1127	2.1665	5.1128	4.8213	5.2394	4.0682	3.8724	4.3289	2.5141	2.4507	1.7822		2.5889	2.4290
H18	2.1111	2.5312	2.8490	3.3367	2.8437	2.2033	1.1169	3.5934	2.5712	3.8863	2.5368	3.8786	4.2720	3.8760	2.7611	3.0892	2.5889		1.7909
H19	2.0395	3.2524	4.0175	4.1484	3.5295	2.1727	1.1112	4.0146	3.5047	5.0607	4.0844	4.2626	5.2170	4.3278	3.8725	2.4965	2.4290	1.7909

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.890	O1	C2	H8	103.732
O1	C2	H9	110.634	O1	C7	C6	111.067
O1	C7	H18	111.403	O1	C7	H19	106.102
C2	O1	C7	115.532	C2	C3	C4	114.924
C2	C3	H10	107.106	C2	C3	H11	110.269
C3	C2	H8	109.867	C3	C2	H9	109.291
C3	C4	C5	113.032	C3	C4	H12	110.163
C3	C4	H13	108.650	C4	C3	H10	110.386
C4	C3	H11	108.341	C4	C5	C6	115.517
C4	C5	H14	109.311	C4	C5	H15	108.002
C5	C4	H12	110.213	C5	C4	H13	108.179
C5	C6	C7	115.230	C5	C6	H16	109.723
C5	C6	H17	109.438	C6	C5	H14	108.601
C6	C5	H15	109.230	C6	C7	H18	111.552
C6	C7	H19	109.488	C7	C6	H16	106.695
C7	C6	H17	108.924	H8	C2	H9	106.967
H10	C3	H11	105.400	H12	C4	H13	106.350
H14	C5	H15	105.739	H16	C6	H17	106.451
H18	C7	H19	106.984

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.281
2	C	0.126
3	C	-0.077
4	C	-0.013
5	C	-0.035
6	C	-0.030
7	C	0.112
8	H	0.026
9	H	0.009
10	H	0.015
11	H	0.019
12	H	0.022
13	H	0.013
14	H	0.012
15	H	0.016
16	H	0.028
17	H	0.009
18	H	0.008
19	H	0.021

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

	x	y	z	Total
	0.307	0.746	0.802	1.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.961	-1.934	-0.405
y	-1.934	-45.588	-1.511
z	-0.405	-1.511	-45.366

Traceless
	x	y	z
x	1.516	-1.934	-0.405
y	-1.934	-0.924	-1.511
z	-0.405	-1.511	-0.592

Polar
3z²-r²	-1.184
x²-y²	1.627
xy	-1.934
xz	-0.405
yz	-1.511

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

	x	y	z
x	11.622	-0.437	-0.106
y	-0.437	10.823	-0.225
z	-0.106	-0.225	9.351

<r²> (average value of r²) Å²

<r²>	214.384
(<r²>)^1/2	14.642

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)