CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-309.068803
Energy at 298.15K	-309.078604
HF Energy	-309.068803
Nuclear repulsion energy	365.867888

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 PBEPBEultrafine/6-31G*

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	3076	3025	0.00	579.42	0.00	0.00
2	A_1g	1009	992	0.00	46.49	0.00	0.00
3	A_2u	3039	2989	0.00	0.00	0.00	0.00
4	A_2u	997	980	0.00	0.00	0.00	0.00
5	E_g	1093	1075	0.00	1.85	0.75	0.86
5	E_g	1093	1075	0.00	1.85	0.75	0.86
6	E_g	907	892	0.00	39.23	0.75	0.86
6	E_g	907	892	0.00	39.23	0.75	0.86
7	E_u	1151	1132	0.00	0.00	0.00	0.00
7	E_u	1151	1132	0.00	0.00	0.00	0.00
8	E_u	602	592	0.00	0.00	0.00	0.00
8	E_u	602	592	0.00	0.00	0.00	0.00
9	T_1g	1120	1102	0.00	0.00	0.00	0.00
9	T_1g	1120	1102	0.00	0.00	0.00	0.00
9	T_1g	1120	1102	0.00	0.00	0.00	0.00
10	T_1u	3057	3007	141.34	0.00	0.00	0.00
10	T_1u	3057	3007	141.34	0.00	0.00	0.00
10	T_1u	3057	3007	141.34	0.00	0.00	0.00
11	T_1u	1244	1223	3.79	0.00	0.00	0.00
11	T_1u	1244	1223	3.79	0.00	0.00	0.00
11	T_1u	1244	1223	3.79	0.00	0.00	0.00
12	T_1u	857	843	6.56	0.00	0.00	0.00
12	T_1u	857	843	6.56	0.00	0.00	0.00
12	T_1u	857	843	6.56	0.00	0.00	0.00
13	T_2g	3051	3000	0.00	254.45	0.75	0.86
13	T_2g	3051	3000	0.00	254.45	0.75	0.86
13	T_2g	3051	3000	0.00	254.45	0.75	0.86
14	T_2g	1198	1178	0.00	12.21	0.75	0.86
14	T_2g	1198	1178	0.00	12.21	0.75	0.86
14	T_2g	1198	1178	0.00	12.21	0.75	0.86
15	T_2g	827	814	0.00	7.67	0.75	0.86
15	T_2g	827	814	0.00	7.67	0.75	0.86
15	T_2g	827	814	0.00	7.67	0.75	0.86
16	T_2g	657	646	0.00	0.93	0.75	0.86
16	T_2g	657	646	0.00	0.93	0.75	0.86
16	T_2g	657	646	0.00	0.93	0.75	0.86
17	T_2u	1047	1030	0.00	0.00	0.00	0.00
17	T_2u	1047	1030	0.00	0.00	0.00	0.00
17	T_2u	1047	1030	0.00	0.00	0.00	0.00
18	T_2u	831	818	0.00	0.00	0.00	0.00
18	T_2u	831	818	0.00	0.00	0.00	0.00
18	T_2u	831	818	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28646.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 28174.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.11135	0.11135	0.11135

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.422	1.422	1.422
H10	-1.422	1.422	1.422
H11	1.422	1.422	-1.422
H12	-1.422	1.422	-1.422
H13	1.422	-1.422	1.422
H14	-1.422	-1.422	1.422
H15	1.422	-1.422	-1.422
H16	-1.422	-1.422	-1.422

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5732	1.5732	2.2248	1.5732	2.2248	2.2248	2.7248	1.1003	2.3842	2.3842	3.1872	2.3842	3.1872	3.1872	3.8252
C2	1.5732		2.2248	1.5732	2.2248	1.5732	2.7248	2.2248	2.3842	1.1003	3.1872	2.3842	3.1872	2.3842	3.8252	3.1872
C3	1.5732	2.2248		1.5732	2.2248	2.7248	1.5732	2.2248	2.3842	3.1872	1.1003	2.3842	3.1872	3.8252	2.3842	3.1872
C4	2.2248	1.5732	1.5732		2.7248	2.2248	2.2248	1.5732	3.1872	2.3842	2.3842	1.1003	3.8252	3.1872	3.1872	2.3842
C5	1.5732	2.2248	2.2248	2.7248		1.5732	1.5732	2.2248	2.3842	3.1872	3.1872	3.8252	1.1003	2.3842	2.3842	3.1872
C6	2.2248	1.5732	2.7248	2.2248	1.5732		2.2248	1.5732	3.1872	2.3842	3.8252	3.1872	2.3842	1.1003	3.1872	2.3842
C7	2.2248	2.7248	1.5732	2.2248	1.5732	2.2248		1.5732	3.1872	3.8252	2.3842	3.1872	2.3842	3.1872	1.1003	2.3842
C8	2.7248	2.2248	2.2248	1.5732	2.2248	1.5732	1.5732		3.8252	3.1872	3.1872	2.3842	3.1872	2.3842	2.3842	1.1003
H9	1.1003	2.3842	2.3842	3.1872	2.3842	3.1872	3.1872	3.8252		2.8437	2.8437	4.0216	2.8437	4.0216	4.0216	4.9255
H10	2.3842	1.1003	3.1872	2.3842	3.1872	2.3842	3.8252	3.1872	2.8437		4.0216	2.8437	4.0216	2.8437	4.9255	4.0216
H11	2.3842	3.1872	1.1003	2.3842	3.1872	3.8252	2.3842	3.1872	2.8437	4.0216		2.8437	4.0216	4.9255	2.8437	4.0216
H12	3.1872	2.3842	2.3842	1.1003	3.8252	3.1872	3.1872	2.3842	4.0216	2.8437	2.8437		4.9255	4.0216	4.0216	2.8437
H13	2.3842	3.1872	3.1872	3.8252	1.1003	2.3842	2.3842	3.1872	2.8437	4.0216	4.0216	4.9255		2.8437	2.8437	4.0216
H14	3.1872	2.3842	3.8252	3.1872	2.3842	1.1003	3.1872	2.3842	4.0216	2.8437	4.9255	4.0216	2.8437		4.0216	2.8437
H15	3.1872	3.8252	2.3842	3.1872	2.3842	3.1872	1.1003	2.3842	4.0216	4.9255	2.8437	4.0216	2.8437	4.0216		2.8437
H16	3.8252	3.1872	3.1872	2.3842	3.1872	2.3842	2.3842	1.1003	4.9255	4.0216	4.0216	2.8437	4.0216	2.8437	2.8437

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 PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121

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	-46.114	0.000	0.000
y	0.000	-46.114	0.000
z	0.000	0.000	-46.114

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	10.114	0.000	0.000
y	0.000	10.114	0.000
z	0.000	0.000	10.114

<r²> (average value of r²) Å²

<r²>	166.419
(<r²>)^1/2	12.900

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBEultrafine/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 C8H8 (cubane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)