CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-309.364329
Energy at 298.15K	-309.374375
Nuclear repulsion energy	368.001842

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3162	3025	0.00
2	A_1g	1036	992	0.00
3	A_2u	3125	2990	0.00
4	A_2u	1036	991	0.00
5	E_g	1138	1089	0.00
5	E_g	1138	1089	0.00
6	E_g	934	893	0.00
6	E_g	934	893	0.00
7	E_u	1193	1141	0.00
7	E_u	1193	1141	0.00
8	E_u	625	598	0.00
8	E_u	625	598	0.00
9	T_1g	1165	1115	0.00
9	T_1g	1165	1115	0.00
9	T_1g	1165	1115	0.00
10	T_1u	3144	3007	132.61
10	T_1u	3144	3007	132.61
10	T_1u	3144	3007	132.61
11	T_1u	1291	1235	3.84
11	T_1u	1291	1235	3.84
11	T_1u	1291	1235	3.84
12	T_1u	885	847	7.93
12	T_1u	885	847	7.93
12	T_1u	885	847	7.93
13	T_2g	3136	3000	0.00
13	T_2g	3136	3000	0.00
13	T_2g	3136	3000	0.00
14	T_2g	1249	1195	0.00
14	T_2g	1249	1195	0.00
14	T_2g	1249	1195	0.00
15	T_2g	859	821	0.00
15	T_2g	859	821	0.00
15	T_2g	859	821	0.00
16	T_2g	682	652	0.00
16	T_2g	682	652	0.00
16	T_2g	682	652	0.00
17	T_2u	1096	1048	0.00
17	T_2u	1096	1048	0.00
17	T_2u	1096	1048	0.00
18	T_2u	860	823	0.00
18	T_2u	860	823	0.00
18	T_2u	860	823	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29617.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28335.2 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 B3PW91/6-31G*

A	B	C
0.11264	0.11264	0.11264

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	0.782	0.782
C2	-0.782	0.782	0.782
C3	0.782	0.782	-0.782
C4	-0.782	0.782	-0.782
C5	0.782	-0.782	0.782
C6	-0.782	-0.782	0.782
C7	0.782	-0.782	-0.782
C8	-0.782	-0.782	-0.782
H9	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5645	1.5645	2.2125	1.5645	2.2125	2.2125	2.7098	1.0919	2.3690	2.3690	3.1674	2.3690	3.1674	3.1674	3.8017
C2	1.5645		2.2125	1.5645	2.2125	1.5645	2.7098	2.2125	2.3690	1.0919	3.1674	2.3690	3.1674	2.3690	3.8017	3.1674
C3	1.5645	2.2125		1.5645	2.2125	2.7098	1.5645	2.2125	2.3690	3.1674	1.0919	2.3690	3.1674	3.8017	2.3690	3.1674
C4	2.2125	1.5645	1.5645		2.7098	2.2125	2.2125	1.5645	3.1674	2.3690	2.3690	1.0919	3.8017	3.1674	3.1674	2.3690
C5	1.5645	2.2125	2.2125	2.7098		1.5645	1.5645	2.2125	2.3690	3.1674	3.1674	3.8017	1.0919	2.3690	2.3690	3.1674
C6	2.2125	1.5645	2.7098	2.2125	1.5645		2.2125	1.5645	3.1674	2.3690	3.8017	3.1674	2.3690	1.0919	3.1674	2.3690
C7	2.2125	2.7098	1.5645	2.2125	1.5645	2.2125		1.5645	3.1674	3.8017	2.3690	3.1674	2.3690	3.1674	1.0919	2.3690
C8	2.7098	2.2125	2.2125	1.5645	2.2125	1.5645	1.5645		3.8017	3.1674	3.1674	2.3690	3.1674	2.3690	2.3690	1.0919
H9	1.0919	2.3690	2.3690	3.1674	2.3690	3.1674	3.1674	3.8017		2.8253	2.8253	3.9956	2.8253	3.9956	3.9956	4.8936
H10	2.3690	1.0919	3.1674	2.3690	3.1674	2.3690	3.8017	3.1674	2.8253		3.9956	2.8253	3.9956	2.8253	4.8936	3.9956
H11	2.3690	3.1674	1.0919	2.3690	3.1674	3.8017	2.3690	3.1674	2.8253	3.9956		2.8253	3.9956	4.8936	2.8253	3.9956
H12	3.1674	2.3690	2.3690	1.0919	3.8017	3.1674	3.1674	2.3690	3.9956	2.8253	2.8253		4.8936	3.9956	3.9956	2.8253
H13	2.3690	3.1674	3.1674	3.8017	1.0919	2.3690	2.3690	3.1674	2.8253	3.9956	3.9956	4.8936		2.8253	2.8253	3.9956
H14	3.1674	2.3690	3.8017	3.1674	2.3690	1.0919	3.1674	2.3690	3.9956	2.8253	4.8936	3.9956	2.8253		3.9956	2.8253
H15	3.1674	3.8017	2.3690	3.1674	2.3690	3.1674	1.0919	2.3690	3.9956	4.8936	2.8253	3.9956	2.8253	3.9956		2.8253
H16	3.8017	3.1674	3.1674	2.3690	3.1674	2.3690	2.3690	1.0919	4.8936	3.9956	3.9956	2.8253	3.9956	2.8253	2.8253

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 B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.144
4	C	-0.144
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144

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	-45.821	0.000	0.000
y	0.000	-45.821	0.000
z	0.000	0.000	-45.821

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	164.628
(<r²>)^1/2	12.831

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)