CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-307.283614
Energy at 298.15K	-307.294191
HF Energy	-307.283614
Nuclear repulsion energy	366.404715

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/SDD

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	3366	3030	0.00	459.49	0.00	0.00
2	A_1g	1071	965	0.00	107.75	0.00	0.00
3	A_2u	3314	2984	0.00	0.00	0.00	0.00
4	A_2u	1180	1063	0.00	0.00	0.00	0.00
5	E_g	1238	1115	0.00	6.07	0.75	0.86
5	E_g	1238	1115	0.00	6.07	0.75	0.86
6	E_g	997	898	0.00	38.67	0.75	0.86
6	E_g	997	898	0.00	38.67	0.75	0.86
7	E_u	1329	1197	0.00	0.00	0.00	0.00
7	E_u	1329	1197	0.00	0.00	0.00	0.00
8	E_u	695	626	0.00	0.00	0.00	0.00
8	E_u	695	626	0.00	0.00	0.00	0.00
9	T_1g	1305	1175	0.00	0.00	0.00	0.00
9	T_1g	1305	1175	0.00	0.00	0.00	0.00
9	T_1g	1305	1175	0.00	0.00	0.00	0.00
10	T_1u	3338	3005	138.90	0.00	0.00	0.00
10	T_1u	3338	3005	138.90	0.00	0.00	0.00
10	T_1u	3338	3005	138.90	0.00	0.00	0.00
11	T_1u	1391	1253	4.55	0.00	0.00	0.00
11	T_1u	1391	1253	4.55	0.00	0.00	0.00
11	T_1u	1391	1253	4.55	0.00	0.00	0.00
12	T_1u	928	835	22.03	0.00	0.00	0.00
12	T_1u	928	835	22.03	0.00	0.00	0.00
12	T_1u	928	835	22.03	0.00	0.00	0.00
13	T_2g	3325	2994	0.00	159.07	0.75	0.86
13	T_2g	3325	2994	0.00	159.07	0.75	0.86
13	T_2g	3325	2994	0.00	159.07	0.75	0.86
14	T_2g	1369	1233	0.00	7.77	0.75	0.86
14	T_2g	1369	1233	0.00	7.77	0.75	0.86
14	T_2g	1369	1233	0.00	7.77	0.75	0.86
15	T_2g	917	826	0.00	5.83	0.75	0.86
15	T_2g	917	826	0.00	5.83	0.75	0.86
15	T_2g	917	826	0.00	5.83	0.75	0.86
16	T_2g	771	694	0.00	4.09	0.75	0.86
16	T_2g	771	694	0.00	4.09	0.75	0.86
16	T_2g	771	694	0.00	4.09	0.75	0.86
17	T_2u	1213	1092	0.00	0.00	0.00	0.00
17	T_2u	1213	1092	0.00	0.00	0.00	0.00
17	T_2u	1213	1092	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31944.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 28762.4 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/SDD

A	B	C
0.11149	0.11149	0.11149

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

Geometric Data calculated at HF/SDD

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5759	1.5759	2.2286	1.5759	2.2286	2.2286	2.7295	1.0753	2.3657	2.3657	3.1680	2.3657	3.1680	3.1680	3.8048
C2	1.5759		2.2286	1.5759	2.2286	1.5759	2.7295	2.2286	2.3657	1.0753	3.1680	2.3657	3.1680	2.3657	3.8048	3.1680
C3	1.5759	2.2286		1.5759	2.2286	2.7295	1.5759	2.2286	2.3657	3.1680	1.0753	2.3657	3.1680	3.8048	2.3657	3.1680
C4	2.2286	1.5759	1.5759		2.7295	2.2286	2.2286	1.5759	3.1680	2.3657	2.3657	1.0753	3.8048	3.1680	3.1680	2.3657
C5	1.5759	2.2286	2.2286	2.7295		1.5759	1.5759	2.2286	2.3657	3.1680	3.1680	3.8048	1.0753	2.3657	2.3657	3.1680
C6	2.2286	1.5759	2.7295	2.2286	1.5759		2.2286	1.5759	3.1680	2.3657	3.8048	3.1680	2.3657	1.0753	3.1680	2.3657
C7	2.2286	2.7295	1.5759	2.2286	1.5759	2.2286		1.5759	3.1680	3.8048	2.3657	3.1680	2.3657	3.1680	1.0753	2.3657
C8	2.7295	2.2286	2.2286	1.5759	2.2286	1.5759	1.5759		3.8048	3.1680	3.1680	2.3657	3.1680	2.3657	2.3657	1.0753
H9	1.0753	2.3657	2.3657	3.1680	2.3657	3.1680	3.1680	3.8048		2.8175	2.8175	3.9846	2.8175	3.9846	3.9846	4.8801
H10	2.3657	1.0753	3.1680	2.3657	3.1680	2.3657	3.8048	3.1680	2.8175		3.9846	2.8175	3.9846	2.8175	4.8801	3.9846
H11	2.3657	3.1680	1.0753	2.3657	3.1680	3.8048	2.3657	3.1680	2.8175	3.9846		2.8175	3.9846	4.8801	2.8175	3.9846
H12	3.1680	2.3657	2.3657	1.0753	3.8048	3.1680	3.1680	2.3657	3.9846	2.8175	2.8175		4.8801	3.9846	3.9846	2.8175
H13	2.3657	3.1680	3.1680	3.8048	1.0753	2.3657	2.3657	3.1680	2.8175	3.9846	3.9846	4.8801		2.8175	2.8175	3.9846
H14	3.1680	2.3657	3.8048	3.1680	2.3657	1.0753	3.1680	2.3657	3.9846	2.8175	4.8801	3.9846	2.8175		3.9846	2.8175
H15	3.1680	3.8048	2.3657	3.1680	2.3657	3.1680	1.0753	2.3657	3.9846	4.8801	2.8175	3.9846	2.8175	3.9846		2.8175
H16	3.8048	3.1680	3.1680	2.3657	3.1680	2.3657	2.3657	1.0753	4.8801	3.9846	3.9846	2.8175	3.9846	2.8175	2.8175

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/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.241
3	C	-0.241
4	C	-0.241
5	C	-0.241
6	C	-0.241
7	C	-0.241
8	C	-0.241
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241
13	H	0.241
14	H	0.241
15	H	0.241
16	H	0.241

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	-47.786	0.000	0.000
y	0.000	-47.786	0.000
z	0.000	0.000	-47.786

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	9.657	0.000	0.000
y	0.000	9.657	0.000
z	0.000	0.000	9.657

<r²> (average value of r²) Å²

<r²>	166.878
(<r²>)^1/2	12.918

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₈H₈ (cubane)