CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-309.387147
Energy at 298.15K	-309.397203
HF Energy	-309.387147
Nuclear repulsion energy	368.028653

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(2df,p)

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	3145	3024	0.00	540.69	0.00	0.00
2	A_1g	1037	997	0.00	53.54	0.00	0.00
3	A_2u	3109	2989	0.00	0.00	0.00	0.00
4	A_2u	1042	1002	0.00	0.00	0.00	0.00
5	E_g	1125	1082	0.00	0.56	0.75	0.86
5	E_g	1125	1082	0.00	0.56	0.75	0.86
6	E_g	929	893	0.00	34.24	0.75	0.86
6	E_g	929	893	0.00	34.24	0.75	0.86
7	E_u	1175	1129	0.00	0.00	0.00	0.00
7	E_u	1175	1129	0.00	0.00	0.00	0.00
8	E_u	624	600	0.00	0.00	0.00	0.00
8	E_u	624	600	0.00	0.00	0.00	0.00
9	T_1g	1153	1108	0.00	0.00	0.00	0.00
9	T_1g	1153	1108	0.00	0.00	0.00	0.00
9	T_1g	1153	1108	0.00	0.00	0.00	0.00
10	T_1u	3127	3006	123.58	0.00	0.00	0.00
10	T_1u	3127	3006	123.58	0.00	0.00	0.00
10	T_1u	3127	3006	123.58	0.00	0.00	0.00
11	T_1u	1279	1229	2.23	0.00	0.00	0.00
11	T_1u	1279	1229	2.23	0.00	0.00	0.00
11	T_1u	1279	1229	2.23	0.00	0.00	0.00
12	T_1u	882	848	7.11	0.00	0.00	0.00
12	T_1u	882	848	7.11	0.00	0.00	0.00
12	T_1u	882	848	7.11	0.00	0.00	0.00
13	T_2g	3119	2999	0.00	230.18	0.75	0.86
13	T_2g	3119	2999	0.00	230.18	0.75	0.86
13	T_2g	3119	2999	0.00	230.18	0.75	0.86
14	T_2g	1235	1187	0.00	10.24	0.75	0.86
14	T_2g	1235	1187	0.00	10.24	0.75	0.86
14	T_2g	1235	1187	0.00	10.24	0.75	0.86
15	T_2g	854	821	0.00	6.09	0.75	0.86
15	T_2g	854	821	0.00	6.09	0.75	0.86
15	T_2g	854	821	0.00	6.09	0.75	0.86
16	T_2g	678	652	0.00	0.61	0.75	0.86
16	T_2g	678	652	0.00	0.61	0.75	0.86
16	T_2g	678	652	0.00	0.61	0.75	0.86
17	T_2u	1082	1040	0.00	0.00	0.00	0.00
17	T_2u	1082	1040	0.00	0.00	0.00	0.00
17	T_2u	1082	1040	0.00	0.00	0.00	0.00
18	T_2u	853	820	0.00	0.00	0.00	0.00
18	T_2u	853	820	0.00	0.00	0.00	0.00
18	T_2u	853	820	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29411.9 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 28276.6 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(2df,p)

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(2df,p)

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		1.5648	1.5648	2.2130	1.5648	2.2130	2.2130	2.7103	1.0898	2.3676	2.3676	3.1659	2.3676	3.1659	3.1659	3.8001
C2	1.5648		2.2130	1.5648	2.2130	1.5648	2.7103	2.2130	2.3676	1.0898	3.1659	2.3676	3.1659	2.3676	3.8001	3.1659
C3	1.5648	2.2130		1.5648	2.2130	2.7103	1.5648	2.2130	2.3676	3.1659	1.0898	2.3676	3.1659	3.8001	2.3676	3.1659
C4	2.2130	1.5648	1.5648		2.7103	2.2130	2.2130	1.5648	3.1659	2.3676	2.3676	1.0898	3.8001	3.1659	3.1659	2.3676
C5	1.5648	2.2130	2.2130	2.7103		1.5648	1.5648	2.2130	2.3676	3.1659	3.1659	3.8001	1.0898	2.3676	2.3676	3.1659
C6	2.2130	1.5648	2.7103	2.2130	1.5648		2.2130	1.5648	3.1659	2.3676	3.8001	3.1659	2.3676	1.0898	3.1659	2.3676
C7	2.2130	2.7103	1.5648	2.2130	1.5648	2.2130		1.5648	3.1659	3.8001	2.3676	3.1659	2.3676	3.1659	1.0898	2.3676
C8	2.7103	2.2130	2.2130	1.5648	2.2130	1.5648	1.5648		3.8001	3.1659	3.1659	2.3676	3.1659	2.3676	2.3676	1.0898
H9	1.0898	2.3676	2.3676	3.1659	2.3676	3.1659	3.1659	3.8001		2.8232	2.8232	3.9926	2.8232	3.9926	3.9926	4.8899
H10	2.3676	1.0898	3.1659	2.3676	3.1659	2.3676	3.8001	3.1659	2.8232		3.9926	2.8232	3.9926	2.8232	4.8899	3.9926
H11	2.3676	3.1659	1.0898	2.3676	3.1659	3.8001	2.3676	3.1659	2.8232	3.9926		2.8232	3.9926	4.8899	2.8232	3.9926
H12	3.1659	2.3676	2.3676	1.0898	3.8001	3.1659	3.1659	2.3676	3.9926	2.8232	2.8232		4.8899	3.9926	3.9926	2.8232
H13	2.3676	3.1659	3.1659	3.8001	1.0898	2.3676	2.3676	3.1659	2.8232	3.9926	3.9926	4.8899		2.8232	2.8232	3.9926
H14	3.1659	2.3676	3.8001	3.1659	2.3676	1.0898	3.1659	2.3676	3.9926	2.8232	4.8899	3.9926	2.8232		3.9926	2.8232
H15	3.1659	3.8001	2.3676	3.1659	2.3676	3.1659	1.0898	2.3676	3.9926	4.8899	2.8232	3.9926	2.8232	3.9926		2.8232
H16	3.8001	3.1659	3.1659	2.3676	3.1659	2.3676	2.3676	1.0898	4.8899	3.9926	3.9926	2.8232	3.9926	2.8232	2.8232

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(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	C	-0.086
8	C	-0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086

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	-45.814	0.000	0.000
y	0.000	-45.814	0.000
z	0.000	0.000	-45.814

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	10.192	0.000	0.000
y	0.000	10.192	0.000
z	0.000	0.000	10.192

<r²> (average value of r²) Å²

<r²>	164.587
(<r²>)^1/2	12.829

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)