CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	OH	¹A_1G

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-48.370280
Energy at 298.15K	-48.380815
HF Energy	-48.370280
Nuclear repulsion energy	185.129242

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3289	2972	0.00	553.03	0.00	0.00
2	A_1g	1084	979	0.00	78.95	0.00	0.00
3	A_2u	3246	2933	0.00	0.00	0.00	0.00
4	A_2u	1148	1037	0.00	0.00	0.00	0.00
5	E_g	1238	1119	0.00	1.17	0.75	0.86
5	E_g	1238	1119	0.00	1.17	0.75	0.86
6	E_g	981	886	0.00	34.50	0.75	0.86
6	E_g	981	886	0.00	34.50	0.75	0.86
7	E_u	1301	1175	0.00	0.00	0.00	0.00
7	E_u	1301	1175	0.00	0.00	0.00	0.00
8	E_u	685	619	0.00	0.00	0.00	0.00
8	E_u	685	619	0.00	0.00	0.00	0.00
9	T_1g	1279	1155	0.00	0.00	0.00	0.00
9	T_1g	1279	1155	0.00	0.00	0.00	0.00
9	T_1g	1279	1155	0.00	0.00	0.00	0.00
10	T_1u	3267	2952	202.65	0.00	0.00	0.00
10	T_1u	3267	2952	202.65	0.00	0.00	0.00
10	T_1u	3267	2952	202.65	0.00	0.00	0.00
11	T_1u	1401	1266	1.00	0.00	0.00	0.00
11	T_1u	1401	1266	1.00	0.00	0.00	0.00
11	T_1u	1401	1266	1.00	0.00	0.00	0.00
12	T_1u	933	843	11.22	0.00	0.00	0.00
12	T_1u	933	843	11.22	0.00	0.00	0.00
12	T_1u	933	843	11.22	0.00	0.00	0.00
13	T_2g	3257	2943	0.00	233.78	0.75	0.86
13	T_2g	3257	2943	0.00	233.78	0.75	0.86
13	T_2g	3257	2943	0.00	233.78	0.75	0.86
14	T_2g	1380	1246	0.00	7.61	0.75	0.86
14	T_2g	1380	1246	0.00	7.61	0.75	0.86
14	T_2g	1380	1246	0.00	7.61	0.75	0.86
15	T_2g	918	829	0.00	5.62	0.75	0.86
15	T_2g	918	829	0.00	5.62	0.75	0.86
15	T_2g	918	829	0.00	5.62	0.75	0.86
16	T_2g	743	672	0.00	1.76	0.75	0.86
16	T_2g	743	672	0.00	1.76	0.75	0.86
16	T_2g	743	672	0.00	1.76	0.75	0.86
17	T_2u	1210	1093	0.00	0.00	0.00	0.00
17	T_2u	1210	1093	0.00	0.00	0.00	0.00
17	T_2u	1210	1093	0.00	0.00	0.00	0.00
18	T_2u	911	823	0.00	0.00	0.00	0.00
18	T_2u	911	823	0.00	0.00	0.00	0.00
18	T_2u	911	823	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31536.6 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 28490.1 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 HF/CEP-121G*

A	B	C
0.11254	0.11254	0.11254

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

Geometric Data calculated at HF/CEP-121G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5665	1.5665	2.2154	1.5665	2.2154	2.2154	2.7133	1.0834	2.3638	2.3638	3.1625	2.3638	3.1625	3.1625	3.7967
C2	1.5665		2.2154	1.5665	2.2154	1.5665	2.7133	2.2154	2.3638	1.0834	3.1625	2.3638	3.1625	2.3638	3.7967	3.1625
C3	1.5665	2.2154		1.5665	2.2154	2.7133	1.5665	2.2154	2.3638	3.1625	1.0834	2.3638	3.1625	3.7967	2.3638	3.1625
C4	2.2154	1.5665	1.5665		2.7133	2.2154	2.2154	1.5665	3.1625	2.3638	2.3638	1.0834	3.7967	3.1625	3.1625	2.3638
C5	1.5665	2.2154	2.2154	2.7133		1.5665	1.5665	2.2154	2.3638	3.1625	3.1625	3.7967	1.0834	2.3638	2.3638	3.1625
C6	2.2154	1.5665	2.7133	2.2154	1.5665		2.2154	1.5665	3.1625	2.3638	3.7967	3.1625	2.3638	1.0834	3.1625	2.3638
C7	2.2154	2.7133	1.5665	2.2154	1.5665	2.2154		1.5665	3.1625	3.7967	2.3638	3.1625	2.3638	3.1625	1.0834	2.3638
C8	2.7133	2.2154	2.2154	1.5665	2.2154	1.5665	1.5665		3.7967	3.1625	3.1625	2.3638	3.1625	2.3638	2.3638	1.0834
H9	1.0834	2.3638	2.3638	3.1625	2.3638	3.1625	3.1625	3.7967		2.8175	2.8175	3.9846	2.8175	3.9846	3.9846	4.8801
H10	2.3638	1.0834	3.1625	2.3638	3.1625	2.3638	3.7967	3.1625	2.8175		3.9846	2.8175	3.9846	2.8175	4.8801	3.9846
H11	2.3638	3.1625	1.0834	2.3638	3.1625	3.7967	2.3638	3.1625	2.8175	3.9846		2.8175	3.9846	4.8801	2.8175	3.9846
H12	3.1625	2.3638	2.3638	1.0834	3.7967	3.1625	3.1625	2.3638	3.9846	2.8175	2.8175		4.8801	3.9846	3.9846	2.8175
H13	2.3638	3.1625	3.1625	3.7967	1.0834	2.3638	2.3638	3.1625	2.8175	3.9846	3.9846	4.8801		2.8175	2.8175	3.9846
H14	3.1625	2.3638	3.7967	3.1625	2.3638	1.0834	3.1625	2.3638	3.9846	2.8175	4.8801	3.9846	2.8175		3.9846	2.8175
H15	3.1625	3.7967	2.3638	3.1625	2.3638	3.1625	1.0834	2.3638	3.9846	4.8801	2.8175	3.9846	2.8175	3.9846		2.8175
H16	3.7967	3.1625	3.1625	2.3638	3.1625	2.3638	2.3638	1.0834	4.8801	3.9846	3.9846	2.8175	3.9846	2.8175	2.8175

picture of cubane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C6	90.000
C1	C2	H10	125.264	C1	C3	C4	90.000
C1	C3	C7	90.000	C1	C3	H11	125.264
C1	C5	C6	90.000	C1	C5	C7	90.000
C1	C5	H13	125.264	C2	C1	C3	90.000
C2	C1	C5	90.000	C2	C1	H9	125.264
C2	C4	C3	90.000	C2	C4	C8	90.000
C2	C4	H12	125.264	C2	C6	C5	90.000
C2	C6	C8	90.000	C2	C6	H14	125.264
C3	C1	C5	90.000	C3	C1	H9	125.264
C3	C4	C8	90.000	C3	C4	H12	125.264
C3	C7	C5	90.000	C3	C7	C8	90.000
C3	C7	H15	125.264	C4	C2	C6	90.000
C4	C2	H10	125.264	C4	C3	C7	90.000
C4	C3	H11	125.264	C4	C8	C6	90.000
C4	C8	C7	90.000	C4	C8	H16	125.264
C5	C1	H9	125.264	C5	C6	C8	90.000
C5	C6	H14	125.264	C5	C7	C8	90.000
C5	C7	H15	125.264	C6	C2	H10	125.264
C6	C5	C7	90.000	C6	C5	H13	125.264
C6	C8	C7	90.000	C6	C8	H16	125.264
C7	C3	H11	125.264	C7	C5	H13	125.264
C7	C8	H16	125.264	C8	C4	H12	125.264
C8	C6	H14	125.264	C8	C7	H15	125.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.268
3	C	-0.268
4	C	-0.268
5	C	-0.268
6	C	-0.268
7	C	-0.268
8	C	-0.268
9	H	0.268
10	H	0.268
11	H	0.268
12	H	0.268
13	H	0.268
14	H	0.268
15	H	0.268
16	H	0.268

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.698	0.000	0.000
y	0.000	-46.698	0.000
z	0.000	0.000	-46.698

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.278	0.000	0.000
y	0.000	10.278	0.000
z	0.000	0.000	10.278

<r²> (average value of r²) Å²

<r²>	135.693
(<r²>)^1/2	11.649

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/CEP-121G*

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 C8H8 (cubane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)