CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-310.748689
Energy at 298.15K
HF Energy	-310.748689
Nuclear repulsion energy	335.928627

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2969	103.24
2	A	3108	2966	24.74
3	A	3105	2963	12.47
4	A	3092	2951	35.04
5	A	3091	2950	62.43
6	A	3088	2947	19.42
7	A	3057	2918	16.57
8	A	3053	2913	16.71
9	A	3051	2912	37.54
10	A	3037	2898	23.38
11	A	3017	2879	44.35
12	A	2997	2860	76.84
13	A	1522	1453	4.90
14	A	1511	1442	3.44
15	A	1501	1433	5.22
16	A	1495	1427	5.96
17	A	1490	1422	4.91
18	A	1479	1411	2.42
19	A	1430	1365	5.21
20	A	1412	1347	13.16
21	A	1408	1344	0.34
22	A	1400	1336	4.68
23	A	1390	1327	0.50
24	A	1364	1301	0.30
25	A	1337	1276	3.95
26	A	1324	1264	16.81
27	A	1298	1239	5.12
28	A	1278	1220	23.54
29	A	1248	1191	2.45
30	A	1215	1160	12.92
31	A	1201	1146	97.39
32	A	1146	1094	10.18
33	A	1132	1080	3.16
34	A	1062	1013	4.87
35	A	1038	991	10.23
36	A	1037	989	9.63
37	A	998	952	6.62
38	A	919	877	3.48
39	A	912	870	0.58
40	A	872	832	1.93
41	A	840	802	4.51
42	A	822	785	5.63
43	A	771	736	0.87
44	A	571	545	5.61
45	A	503	480	2.19
46	A	418	398	1.63
47	A	358	342	0.69
48	A	322	308	0.14
49	A	274	262	2.31
50	A	192	184	2.10
51	A	142	135	2.46

Unscaled Zero Point Vibrational Energy (zpe) 38718.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 36949.1 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 HSEh1PBE/6-31G**

A	B	C
0.11170	0.10120	0.06097

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.777	-1.196	-0.492
C2	-1.689	-0.222	-0.036
C3	-1.064	1.103	0.410
C4	0.179	1.512	-0.383
C5	1.460	0.845	0.127
C6	1.549	-0.662	-0.100
C7	0.327	-1.452	0.351
H8	-2.352	-0.049	-0.891
H9	-2.311	-0.627	0.780
H10	-1.841	1.873	0.329
H11	-0.801	1.060	1.475
H12	0.037	1.290	-1.448
H13	0.306	2.598	-0.305
H14	2.329	1.322	-0.343
H15	1.547	1.054	1.204
H16	1.681	-0.869	-1.169
H17	2.439	-1.056	0.409
H18	0.082	-1.245	1.405
H19	0.536	-2.526	0.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4095	2.4854	2.8738	3.0909	2.4184	1.4133	1.9884	2.0722	3.3502	2.9926	2.7849	3.9499	4.0011	3.6524	2.5710	3.3430	2.0836	2.0209
C2	1.4095		1.5310	2.5727	3.3288	3.2681	2.3934	1.0955	1.1032	2.1325	2.1716	2.6942	3.4650	4.3153	3.6930	3.6140	4.2346	2.5024	3.2180
C3	2.4854	1.5310		1.5305	2.5527	3.1938	2.9095	2.1622	2.1642	1.0971	1.0981	2.1678	2.1505	3.4824	2.7297	3.7305	4.1143	2.7958	3.9679
C4	2.8738	2.5727	1.5305		1.5312	2.5850	3.0573	3.0168	3.4830	2.1723	2.1486	1.0976	1.0964	2.1583	2.1442	2.9227	3.5106	3.2877	4.1068
C5	3.0909	3.3288	2.5527	1.5312		1.5271	2.5711	4.0454	4.1005	3.4628	2.6401	2.1696	2.1431	1.0970	1.0998	2.1606	2.1565	2.8106	3.4986
C6	2.4184	3.2681	3.1938	2.5850	1.5271		1.5229	4.0270	3.9590	4.2545	3.3109	2.8138	3.4955	2.1457	2.1551	1.0973	1.0981	2.1805	2.1540
C7	1.4133	2.3934	2.9095	3.0573	2.5711	1.5229		3.2697	2.7974	3.9697	2.9737	3.2929	4.1033	3.4903	2.9147	2.1179	2.1493	1.1016	1.0966
H8	1.9884	1.0955	2.1622	3.0168	4.0454	4.0270	3.2697		1.7686	2.3333	3.0384	2.7942	3.7963	4.9080	4.5613	4.1252	5.0650	3.5538	3.9797
H9	2.0722	1.1032	2.1642	3.4830	4.1005	3.9590	2.7974	1.7686		2.5838	2.3686	3.7620	4.2929	5.1564	4.2299	4.4494	4.7837	2.5499	3.4592
H10	3.3502	2.1325	1.0971	2.1723	3.4628	4.2545	3.9697	2.3333	2.5838		1.7482	2.6504	2.3527	4.2593	3.5934	4.7084	5.1863	3.8184	5.0004
H11	2.9926	2.1716	1.0981	2.1486	2.6401	3.3109	2.9737	3.0384	2.3686	1.7482		3.0494	2.5999	3.6284	2.3632	4.1072	4.0128	2.4690	4.0100
H12	2.7849	2.6942	2.1678	1.0976	2.1696	2.8138	3.2929	2.7942	3.7620	2.6504	3.0494		1.7581	2.5454	3.0612	2.7284	3.8370	3.8174	4.2171
H13	3.9499	3.4650	2.1505	1.0964	2.1431	3.4955	4.1033	3.7963	4.2929	2.3527	2.5999	1.7581		2.3927	2.4905	3.8289	4.2908	4.2128	5.1622
H14	4.0011	4.3153	3.4824	2.1583	1.0970	2.1457	3.4903	4.9080	5.1564	4.2593	3.6284	2.5454	2.3927		1.7533	2.4292	2.4956	3.8329	4.2897
H15	3.6524	3.6930	2.7297	2.1442	1.0998	2.1551	2.9147	4.5613	4.2299	3.5934	2.3632	3.0612	2.4905	1.7533		3.0571	2.4242	2.7336	3.8341
H16	2.5710	3.6140	3.7305	2.9227	2.1606	1.0973	2.1179	4.1252	4.4494	4.7084	4.1072	2.7284	3.8289	2.4292	3.0571		1.7605	3.0538	2.4790
H17	3.3430	4.2346	4.1143	3.5106	2.1565	1.0981	2.1493	5.0650	4.7837	5.1863	4.0128	3.8370	4.2908	2.4956	2.4242	1.7605		2.5654	2.4085
H18	2.0836	2.5024	2.7958	3.2877	2.8106	2.1805	1.1016	3.5538	2.5499	3.8184	2.4690	3.8174	4.2128	3.8329	2.7336	3.0538	2.5654		1.7669
H19	2.0209	3.2180	3.9679	4.1068	3.4986	2.1540	1.0966	3.9797	3.4592	5.0004	4.0100	4.2171	5.1622	4.2897	3.8341	2.4790	2.4085	1.7669

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.327	O1	C2	H8	104.382
O1	C2	H9	110.522	O1	C7	C6	110.854
O1	C7	H18	111.292	O1	C7	H19	106.576
C2	O1	C7	115.962	C2	C3	C4	114.346
C2	C3	H10	107.314	C2	C3	H11	110.289
C3	C2	H8	109.705	C3	C2	H9	109.410
C3	C4	C5	112.970	C3	C4	H12	110.053
C3	C4	H13	108.775	C4	C3	H10	110.438
C4	C3	H11	108.526	C4	C5	C6	115.401
C4	C5	H14	109.300	C4	C5	H15	108.051
C5	C4	H12	110.145	C5	C4	H13	108.154
C5	C6	C7	114.915	C5	C6	H16	109.747
C5	C6	H17	109.375	C6	C5	H14	108.600
C6	C5	H15	109.173	C6	C7	H18	111.361
C6	C7	H19	109.561	C7	C6	H16	106.737
C7	C6	H17	109.100	H8	C2	H9	107.100
H10	C3	H11	105.573	H12	C4	H13	106.509
H14	C5	H15	105.901	H16	C6	H17	106.626
H18	C7	H19	106.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.486
2	C	0.021
3	C	-0.282
4	C	-0.232
5	C	-0.242
6	C	-0.239
7	C	0.004
8	H	0.129
9	H	0.106
10	H	0.127
11	H	0.123
12	H	0.132
13	H	0.121
14	H	0.122
15	H	0.116
16	H	0.135
17	H	0.115
18	H	0.103
19	H	0.126

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

	x	y	z	Total
	0.306	0.832	0.953	1.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.024	-2.095	-0.531
y	-2.095	-45.016	-1.732
z	-0.531	-1.732	-44.685

Traceless
	x	y	z
x	1.827	-2.095	-0.531
y	-2.095	-1.161	-1.732
z	-0.531	-1.732	-0.665

Polar
3z²-r²	-1.331
x²-y²	1.992
xy	-2.095
xz	-0.531
yz	-1.732

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

	x	y	z
x	10.513	-0.382	-0.048
y	-0.382	9.887	-0.183
z	-0.048	-0.183	8.626

<r²> (average value of r²) Å²

<r²>	210.443
(<r²>)^1/2	14.507

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)