CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-310.833880
Energy at 298.15K
HF Energy	-310.833880
Nuclear repulsion energy	336.572773

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3085	71.86
2	A	3079	3079	56.45
3	A	3075	3075	10.54
4	A	3068	3068	70.77
5	A	3064	3064	20.23
6	A	3060	3060	30.65
7	A	3032	3032	28.65
8	A	3031	3031	18.75
9	A	3027	3027	20.91
10	A	3012	3012	21.65
11	A	2997	2997	40.05
12	A	2978	2978	77.60
13	A	1508	1508	6.30
14	A	1499	1499	5.32
15	A	1486	1486	8.20
16	A	1482	1482	7.08
17	A	1477	1477	5.06
18	A	1464	1464	3.66
19	A	1415	1415	3.78
20	A	1399	1399	5.51
21	A	1392	1392	2.59
22	A	1386	1386	1.77
23	A	1378	1378	0.24
24	A	1359	1359	0.48
25	A	1329	1329	5.22
26	A	1314	1314	13.98
27	A	1288	1288	6.98
28	A	1270	1270	18.14
29	A	1240	1240	1.89
30	A	1203	1203	11.17
31	A	1186	1186	99.11
32	A	1139	1139	13.78
33	A	1126	1126	3.57
34	A	1056	1056	6.10
35	A	1032	1032	7.87
36	A	1028	1028	13.48
37	A	992	992	8.56
38	A	913	913	2.45
39	A	906	906	1.21
40	A	866	866	2.24
41	A	833	833	5.08
42	A	818	818	5.95
43	A	765	765	0.90
44	A	568	568	5.57
45	A	499	499	2.05
46	A	414	414	1.47
47	A	353	353	0.57
48	A	320	320	0.15
49	A	273	273	2.00
50	A	190	190	1.87
51	A	138	138	2.52

Unscaled Zero Point Vibrational Energy (zpe) 38404.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38404.8 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/6-311+G(3df,2p)

A	B	C
0.11219	0.10146	0.06112

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.811	-1.184	-0.481
C2	-1.693	-0.179	-0.044
C3	-1.032	1.120	0.411
C4	0.216	1.508	-0.379
C5	1.478	0.811	0.125
C6	1.528	-0.694	-0.105
C7	0.295	-1.455	0.351
H8	-2.336	0.016	-0.905
H9	-2.336	-0.564	0.762
H10	-1.789	1.906	0.339
H11	-0.768	1.060	1.472
H12	0.068	1.297	-1.443
H13	0.365	2.588	-0.295
H14	2.355	1.267	-0.344
H15	1.572	1.014	1.199
H16	1.654	-0.902	-1.173
H17	2.406	-1.109	0.400
H18	0.057	-1.239	1.402
H19	0.480	-2.530	0.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4076	2.4810	2.8832	3.0966	2.4190	1.4100	1.9865	2.0629	3.3440	2.9757	2.8025	3.9556	4.0060	3.6516	2.5754	3.3363	2.0744	2.0136
C2	1.4076		1.5269	2.5695	3.3266	3.2626	2.3948	1.0924	1.0999	2.1221	2.1651	2.6902	3.4574	4.3091	3.6917	3.6057	4.2270	2.5056	3.2178
C3	2.4810	1.5269		1.5270	2.5450	3.1795	2.8969	2.1571	2.1584	1.0941	1.0949	2.1629	2.1456	3.4733	2.7224	3.7162	4.0975	2.7811	3.9528
C4	2.8832	2.5695	1.5270		1.5274	2.5775	3.0524	3.0026	3.4792	2.1667	2.1439	1.0950	1.0934	2.1531	2.1384	2.9164	3.5007	3.2781	4.0994
C5	3.0966	3.3266	2.5450	1.5274		1.5233	2.5665	4.0301	4.1038	3.4526	2.6312	2.1647	2.1382	1.0941	1.0968	2.1564	2.1507	2.8028	3.4901
C6	2.4190	3.2626	3.1795	2.5775	1.5233		1.5197	4.0091	3.9619	4.2381	3.2920	2.8082	3.4867	2.1410	2.1494	1.0946	1.0953	2.1758	2.1485
C7	1.4100	2.3948	2.8969	3.0524	2.5665	1.5197		3.2650	2.8071	3.9546	2.9512	3.2931	4.0945	3.4836	2.9062	2.1158	2.1403	1.0985	1.0933
H8	1.9865	1.0924	2.1571	3.0026	4.0301	4.0091	3.2650		1.7650	2.3284	3.0331	2.7763	3.7793	4.8873	4.5493	4.1028	5.0455	3.5532	3.9764
H9	2.0629	1.0999	2.1584	3.4792	4.1038	3.9619	2.8071	1.7650		2.5650	2.3660	3.7551	4.2829	5.1554	4.2369	4.4468	4.7867	2.5673	3.4680
H10	3.3440	2.1221	1.0941	2.1667	3.4526	4.2381	3.9546	2.3284	2.5650		1.7443	2.6447	2.3465	4.2488	3.5824	4.6933	5.1671	3.7992	4.9832
H11	2.9757	2.1651	1.0949	2.1439	2.6312	3.2920	2.9512	3.0331	2.3660	1.7443		3.0420	2.5962	3.6193	2.3567	4.0880	3.9915	2.4440	3.9836
H12	2.8025	2.6902	2.1629	1.0950	2.1647	2.8082	3.2931	2.7763	3.7551	2.6447	3.0420		1.7532	2.5380	3.0536	2.7251	3.8286	3.8118	4.2166
H13	3.9556	3.4574	2.1456	1.0934	2.1382	3.4867	4.0945	3.7793	4.2829	2.3465	2.5962	1.7532		2.3895	2.4828	3.8225	4.2801	4.1978	5.1509
H14	4.0060	4.3091	3.4733	2.1531	1.0941	2.1410	3.4836	4.8873	5.1554	4.2488	3.6193	2.5380	2.3895		1.7490	2.4247	2.4903	3.8225	4.2795
H15	3.6516	3.6917	2.7224	2.1384	1.0968	2.1494	2.9062	4.5493	4.2369	3.5824	2.3567	3.0536	2.4828	1.7490		3.0500	2.4172	2.7231	3.8206
H16	2.5754	3.6057	3.7162	2.9164	2.1564	1.0946	2.1158	4.1028	4.4468	4.6933	4.0880	2.7251	3.8225	2.4247	3.0500		1.7557	3.0486	2.4767
H17	3.3363	4.2270	4.0975	3.5007	2.1507	1.0953	2.1403	5.0455	4.7867	5.1671	3.9915	3.8286	4.2801	2.4903	2.4172	1.7557		2.5572	2.3960
H18	2.0744	2.5056	2.7811	3.2781	2.8028	2.1758	1.0985	3.5532	2.5673	3.7992	2.4440	3.8118	4.1978	3.8225	2.7231	3.0486	2.5572		1.7624
H19	2.0136	3.2178	3.9528	4.0994	3.4901	2.1485	1.0933	3.9764	3.4680	4.9832	3.9836	4.2166	5.1509	4.2795	3.8206	2.4767	2.3960	1.7624

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.387	O1	C2	H8	104.528
O1	C2	H9	110.107	O1	C7	C6	111.264
O1	C7	H18	110.964	O1	C7	H19	106.412
C2	O1	C7	116.412	C2	C3	C4	114.579
C2	C3	H10	106.967	C2	C3	H11	110.256
C3	C2	H8	109.773	C3	C2	H9	109.433
C3	C4	C5	112.866	C3	C4	H12	110.073
C3	C4	H13	108.804	C4	C3	H10	110.422
C4	C3	H11	108.589	C4	C5	C6	115.324
C4	C5	H14	109.328	C4	C5	H15	108.027
C5	C4	H12	110.180	C5	C4	H13	108.208
C5	C6	C7	115.005	C5	C6	H16	109.832
C5	C6	H17	109.343	C6	C5	H14	108.658
C6	C5	H15	109.158	C6	C7	H18	111.399
C6	C7	H19	109.540	C7	C6	H16	106.937
C7	C6	H17	108.781	H8	C2	H9	107.235
H10	C3	H11	105.659	H12	C4	H13	106.481
H14	C5	H15	105.940	H16	C6	H17	106.596
H18	C7	H19	107.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.704
2	C	-0.019
3	C	-0.205
4	C	-0.031
5	C	-0.316
6	C	-0.093
7	C	-0.038
8	H	0.116
9	H	0.108
10	H	0.106
11	H	0.141
12	H	0.127
13	H	0.089
14	H	0.100
15	H	0.146
16	H	0.142
17	H	0.104
18	H	0.129
19	H	0.098

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

	x	y	z	Total
	0.387	0.881	0.948	1.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.964	-2.157	-0.577
y	-2.157	-45.732	-1.759
z	-0.577	-1.759	-45.375

Traceless
	x	y	z
x	1.590	-2.157	-0.577
y	-2.157	-1.063	-1.759
z	-0.577	-1.759	-0.527

Polar
3z²-r²	-1.053
x²-y²	1.769
xy	-2.157
xz	-0.577
yz	-1.759

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

	x	y	z
x	12.078	-0.319	-0.107
y	-0.319	11.473	-0.157
z	-0.107	-0.157	9.906

<r²> (average value of r²) Å²

<r²>	210.318
(<r²>)^1/2	14.502

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)