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	-309.376337
Energy at 298.15K	-309.386401
Nuclear repulsion energy	368.038619

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	3159	3027	0.00
2	A_1g	1035	992	0.00
3	A_2u	3123	2993	0.00
4	A_2u	1033	990	0.00
5	E_g	1136	1089	0.00
5	E_g	1136	1089	0.00
6	E_g	933	894	0.00
6	E_g	933	894	0.00
7	E_u	1190	1140	0.00
7	E_u	1190	1140	0.00
8	E_u	623	597	0.00
8	E_u	623	597	0.00
9	T_1g	1164	1116	0.00
9	T_1g	1164	1116	0.00
9	T_1g	1164	1116	0.00
10	T_1u	3141	3010	125.79
10	T_1u	3141	3010	125.79
10	T_1u	3141	3010	125.79
11	T_1u	1287	1233	3.67
11	T_1u	1287	1233	3.67
11	T_1u	1287	1233	3.67
12	T_1u	885	848	7.72
12	T_1u	885	848	7.72
12	T_1u	885	848	7.72
13	T_2g	3133	3003	0.00
13	T_2g	3133	3003	0.00
13	T_2g	3133	3003	0.00
14	T_2g	1245	1193	0.00
14	T_2g	1245	1193	0.00
14	T_2g	1245	1193	0.00
15	T_2g	858	822	0.00
15	T_2g	858	822	0.00
15	T_2g	858	822	0.00
16	T_2g	680	651	0.00
16	T_2g	680	651	0.00
16	T_2g	680	651	0.00
17	T_2u	1093	1048	0.00
17	T_2u	1093	1048	0.00
17	T_2u	1093	1048	0.00
18	T_2u	860	824	0.00
18	T_2u	860	824	0.00
18	T_2u	860	824	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29573.5 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 28343.2 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
0.11265	0.11265	0.11265

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	1.412	1.412	1.412
H10	-1.412	1.412	1.412
H11	1.412	1.412	-1.412
H12	-1.412	1.412	-1.412
H13	1.412	-1.412	1.412
H14	-1.412	-1.412	1.412
H15	1.412	-1.412	-1.412
H16	-1.412	-1.412	-1.412

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	1.0911	2.3684	2.3684	3.1667	2.3684	3.1667	3.1667	3.8009
C2	1.5645		2.2125	1.5645	2.2125	1.5645	2.7098	2.2125	2.3684	1.0911	3.1667	2.3684	3.1667	2.3684	3.8009	3.1667
C3	1.5645	2.2125		1.5645	2.2125	2.7098	1.5645	2.2125	2.3684	3.1667	1.0911	2.3684	3.1667	3.8009	2.3684	3.1667
C4	2.2125	1.5645	1.5645		2.7098	2.2125	2.2125	1.5645	3.1667	2.3684	2.3684	1.0911	3.8009	3.1667	3.1667	2.3684
C5	1.5645	2.2125	2.2125	2.7098		1.5645	1.5645	2.2125	2.3684	3.1667	3.1667	3.8009	1.0911	2.3684	2.3684	3.1667
C6	2.2125	1.5645	2.7098	2.2125	1.5645		2.2125	1.5645	3.1667	2.3684	3.8009	3.1667	2.3684	1.0911	3.1667	2.3684
C7	2.2125	2.7098	1.5645	2.2125	1.5645	2.2125		1.5645	3.1667	3.8009	2.3684	3.1667	2.3684	3.1667	1.0911	2.3684
C8	2.7098	2.2125	2.2125	1.5645	2.2125	1.5645	1.5645		3.8009	3.1667	3.1667	2.3684	3.1667	2.3684	2.3684	1.0911
H9	1.0911	2.3684	2.3684	3.1667	2.3684	3.1667	3.1667	3.8009		2.8244	2.8244	3.9943	2.8244	3.9943	3.9943	4.8919
H10	2.3684	1.0911	3.1667	2.3684	3.1667	2.3684	3.8009	3.1667	2.8244		3.9943	2.8244	3.9943	2.8244	4.8919	3.9943
H11	2.3684	3.1667	1.0911	2.3684	3.1667	3.8009	2.3684	3.1667	2.8244	3.9943		2.8244	3.9943	4.8919	2.8244	3.9943
H12	3.1667	2.3684	2.3684	1.0911	3.8009	3.1667	3.1667	2.3684	3.9943	2.8244	2.8244		4.8919	3.9943	3.9943	2.8244
H13	2.3684	3.1667	3.1667	3.8009	1.0911	2.3684	2.3684	3.1667	2.8244	3.9943	3.9943	4.8919		2.8244	2.8244	3.9943
H14	3.1667	2.3684	3.8009	3.1667	2.3684	1.0911	3.1667	2.3684	3.9943	2.8244	4.8919	3.9943	2.8244		3.9943	2.8244
H15	3.1667	3.8009	2.3684	3.1667	2.3684	3.1667	1.0911	2.3684	3.9943	4.8919	2.8244	3.9943	2.8244	3.9943		2.8244
H16	3.8009	3.1667	3.1667	2.3684	3.1667	2.3684	2.3684	1.0911	4.8919	3.9943	3.9943	2.8244	3.9943	2.8244	2.8244

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	-0.101
2	C	-0.101
3	C	-0.101
4	C	-0.101
5	C	-0.101
6	C	-0.101
7	C	-0.101
8	C	-0.101
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101

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	-45.847	0.000	0.000
y	0.000	-45.847	0.000
z	0.000	0.000	-45.847

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>	164.611
(<r²>)^1/2	12.830

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)