CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-305.695900
Energy at 298.15K	-305.706496
HF Energy	-305.695900
Nuclear repulsion energy	365.333929

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/3-21G*

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	3358	3031	0.00	368.13	0.00	0.00
2	A_1g	1056	953	0.00	74.40	0.00	0.00
3	A_2u	3313	2990	0.00	0.00	0.00	0.00
4	A_2u	1202	1085	0.00	0.00	0.00	0.00
5	E_g	1228	1108	0.00	0.00	0.75	0.86
5	E_g	1228	1108	0.00	0.00	0.75	0.86
6	E_g	991	894	0.00	35.55	0.75	0.86
6	E_g	991	894	0.00	35.55	0.75	0.86
7	E_u	1344	1213	0.00	0.00	0.00	0.00
7	E_u	1344	1213	0.00	0.00	0.00	0.00
8	E_u	706	638	0.00	0.00	0.00	0.00
8	E_u	706	638	0.00	0.00	0.00	0.00
9	T_1g	1307	1180	0.00	0.00	0.00	0.00
9	T_1g	1307	1180	0.00	0.00	0.00	0.00
9	T_1g	1307	1180	0.00	0.00	0.00	0.00
10	T_1u	3334	3009	90.03	0.00	0.00	0.00
10	T_1u	3334	3009	90.03	0.00	0.00	0.00
10	T_1u	3334	3009	90.03	0.00	0.00	0.00
11	T_1u	1374	1241	6.15	0.00	0.00	0.00
11	T_1u	1374	1241	6.15	0.00	0.00	0.00
11	T_1u	1374	1241	6.15	0.00	0.00	0.00
12	T_1u	927	837	15.17	0.00	0.00	0.00
12	T_1u	927	837	15.17	0.00	0.00	0.00
12	T_1u	927	837	15.17	0.00	0.00	0.00
13	T_2g	3323	2999	0.00	179.99	0.75	0.86
13	T_2g	3323	2999	0.00	179.99	0.75	0.86
13	T_2g	3323	2999	0.00	179.99	0.75	0.86
14	T_2g	1357	1225	0.00	10.21	0.75	0.86
14	T_2g	1357	1225	0.00	10.21	0.75	0.86
14	T_2g	1357	1225	0.00	10.21	0.75	0.86
15	T_2g	920	830	0.00	11.25	0.75	0.86
15	T_2g	920	830	0.00	11.25	0.75	0.86
15	T_2g	920	830	0.00	11.25	0.75	0.86
16	T_2g	779	703	0.00	1.36	0.75	0.86
16	T_2g	779	703	0.00	1.36	0.75	0.86
16	T_2g	779	703	0.00	1.36	0.75	0.86
17	T_2u	1202	1085	0.00	0.00	0.00	0.00
17	T_2u	1202	1085	0.00	0.00	0.00	0.00
17	T_2u	1202	1085	0.00	0.00	0.00	0.00
18	T_2u	916	826	0.00	0.00	0.00	0.00
18	T_2u	916	826	0.00	0.00	0.00	0.00
18	T_2u	916	826	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31890.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 28784.6 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 HF/3-21G*

A	B	C
0.11080	0.11080	0.11080

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

Geometric Data calculated at HF/3-21G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.791	0.791
C2	-0.791	0.791	0.791
C3	0.791	0.791	-0.791
C4	-0.791	0.791	-0.791
C5	0.791	-0.791	0.791
C6	-0.791	-0.791	0.791
C7	0.791	-0.791	-0.791
C8	-0.791	-0.791	-0.791
H9	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5814	1.5814	2.2365	1.5814	2.2365	2.2365	2.7391	1.0741	2.3698	2.3698	3.1746	2.3698	3.1746	3.1746	3.8132
C2	1.5814		2.2365	1.5814	2.2365	1.5814	2.7391	2.2365	2.3698	1.0741	3.1746	2.3698	3.1746	2.3698	3.8132	3.1746
C3	1.5814	2.2365		1.5814	2.2365	2.7391	1.5814	2.2365	2.3698	3.1746	1.0741	2.3698	3.1746	3.8132	2.3698	3.1746
C4	2.2365	1.5814	1.5814		2.7391	2.2365	2.2365	1.5814	3.1746	2.3698	2.3698	1.0741	3.8132	3.1746	3.1746	2.3698
C5	1.5814	2.2365	2.2365	2.7391		1.5814	1.5814	2.2365	2.3698	3.1746	3.1746	3.8132	1.0741	2.3698	2.3698	3.1746
C6	2.2365	1.5814	2.7391	2.2365	1.5814		2.2365	1.5814	3.1746	2.3698	3.8132	3.1746	2.3698	1.0741	3.1746	2.3698
C7	2.2365	2.7391	1.5814	2.2365	1.5814	2.2365		1.5814	3.1746	3.8132	2.3698	3.1746	2.3698	3.1746	1.0741	2.3698
C8	2.7391	2.2365	2.2365	1.5814	2.2365	1.5814	1.5814		3.8132	3.1746	3.1746	2.3698	3.1746	2.3698	2.3698	1.0741
H9	1.0741	2.3698	2.3698	3.1746	2.3698	3.1746	3.1746	3.8132		2.8217	2.8217	3.9904	2.8217	3.9904	3.9904	4.8873
H10	2.3698	1.0741	3.1746	2.3698	3.1746	2.3698	3.8132	3.1746	2.8217		3.9904	2.8217	3.9904	2.8217	4.8873	3.9904
H11	2.3698	3.1746	1.0741	2.3698	3.1746	3.8132	2.3698	3.1746	2.8217	3.9904		2.8217	3.9904	4.8873	2.8217	3.9904
H12	3.1746	2.3698	2.3698	1.0741	3.8132	3.1746	3.1746	2.3698	3.9904	2.8217	2.8217		4.8873	3.9904	3.9904	2.8217
H13	2.3698	3.1746	3.1746	3.8132	1.0741	2.3698	2.3698	3.1746	2.8217	3.9904	3.9904	4.8873		2.8217	2.8217	3.9904
H14	3.1746	2.3698	3.8132	3.1746	2.3698	1.0741	3.1746	2.3698	3.9904	2.8217	4.8873	3.9904	2.8217		3.9904	2.8217
H15	3.1746	3.8132	2.3698	3.1746	2.3698	3.1746	1.0741	2.3698	3.9904	4.8873	2.8217	3.9904	2.8217	3.9904		2.8217
H16	3.8132	3.1746	3.1746	2.3698	3.1746	2.3698	2.3698	1.0741	4.8873	3.9904	3.9904	2.8217	3.9904	2.8217	2.8217

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/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.195
3	C	-0.195
4	C	-0.195
5	C	-0.195
6	C	-0.195
7	C	-0.195
8	C	-0.195
9	H	0.195
10	H	0.195
11	H	0.195
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.195

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	-47.346	0.000	0.000
y	0.000	-47.346	0.000
z	0.000	0.000	-47.346

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	9.274	0.000	0.000
y	0.000	9.274	0.000
z	0.000	0.000	9.274

<r²> (average value of r²) Å²

<r²>	167.377
(<r²>)^1/2	12.937

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)