CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.807708
Energy at 298.15K	-49.817615
HF Energy	-49.807708
Nuclear repulsion energy	182.945265

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 B3LYP/CEP-31G*

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	3122	3015	0.00	473.96	0.00	0.00
2	A_1g	1014	979	0.00	69.36	0.00	0.00
3	A_2u	3078	2973	0.00	0.00	0.00	0.00
4	A_2u	1042	1006	0.00	0.00	0.00	0.00
5	E_g	1121	1082	0.00	3.61	0.75	0.86
5	E_g	1121	1082	0.00	3.61	0.75	0.86
6	E_g	909	878	0.00	23.93	0.75	0.86
6	E_g	909	878	0.00	23.93	0.75	0.86
7	E_u	1166	1126	0.00	0.00	0.00	0.00
7	E_u	1166	1126	0.00	0.00	0.00	0.00
8	E_u	614	593	0.00	0.00	0.00	0.00
8	E_u	614	593	0.00	0.00	0.00	0.00
9	T_1g	1148	1109	0.00	0.00	0.00	0.00
9	T_1g	1148	1109	0.00	0.00	0.00	0.00
9	T_1g	1148	1109	0.00	0.00	0.00	0.00
10	T_1u	3101	2995	144.48	0.00	0.00	0.00
10	T_1u	3101	2995	144.48	0.00	0.00	0.00
10	T_1u	3101	2995	144.48	0.00	0.00	0.00
11	T_1u	1265	1221	3.82	0.00	0.00	0.00
11	T_1u	1265	1221	3.82	0.00	0.00	0.00
11	T_1u	1265	1221	3.82	0.00	0.00	0.00
12	T_1u	861	832	14.99	0.00	0.00	0.00
12	T_1u	861	832	14.99	0.00	0.00	0.00
12	T_1u	861	832	14.99	0.00	0.00	0.00
13	T_2g	3091	2985	0.00	163.83	0.75	0.86
13	T_2g	3091	2985	0.00	163.83	0.75	0.86
13	T_2g	3091	2985	0.00	163.83	0.75	0.86
14	T_2g	1230	1188	0.00	4.83	0.75	0.86
14	T_2g	1230	1188	0.00	4.83	0.75	0.86
14	T_2g	1230	1188	0.00	4.83	0.75	0.86
15	T_2g	832	804	0.00	4.18	0.75	0.86
15	T_2g	832	804	0.00	4.18	0.75	0.86
15	T_2g	832	804	0.00	4.18	0.75	0.86
16	T_2g	675	652	0.00	5.50	0.75	0.86
16	T_2g	675	652	0.00	5.50	0.75	0.86
16	T_2g	675	652	0.00	5.50	0.75	0.86
17	T_2u	1082	1045	0.00	0.00	0.00	0.00
17	T_2u	1082	1045	0.00	0.00	0.00	0.00
17	T_2u	1082	1045	0.00	0.00	0.00	0.00
18	T_2u	832	804	0.00	0.00	0.00	0.00
18	T_2u	832	804	0.00	0.00	0.00	0.00
18	T_2u	832	804	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29114.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 28116.1 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 B3LYP/CEP-31G*

A	B	C
0.10996	0.10996	0.10996

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.792	0.792
C2	-0.792	0.792	0.792
C3	0.792	0.792	-0.792
C4	-0.792	0.792	-0.792
C5	0.792	-0.792	0.792
C6	-0.792	-0.792	0.792
C7	0.792	-0.792	-0.792
C8	-0.792	-0.792	-0.792
H9	1.427	1.427	1.427
H10	-1.427	1.427	1.427
H11	1.427	1.427	-1.427
H12	-1.427	1.427	-1.427
H13	1.427	-1.427	1.427
H14	-1.427	-1.427	1.427
H15	1.427	-1.427	-1.427
H16	-1.427	-1.427	-1.427

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5843	1.5843	2.2405	1.5843	2.2405	2.2405	2.7441	1.0994	2.3937	2.3937	3.2017	2.3937	3.2017	3.2017	3.8435
C2	1.5843		2.2405	1.5843	2.2405	1.5843	2.7441	2.2405	2.3937	1.0994	3.2017	2.3937	3.2017	2.3937	3.8435	3.2017
C3	1.5843	2.2405		1.5843	2.2405	2.7441	1.5843	2.2405	2.3937	3.2017	1.0994	2.3937	3.2017	3.8435	2.3937	3.2017
C4	2.2405	1.5843	1.5843		2.7441	2.2405	2.2405	1.5843	3.2017	2.3937	2.3937	1.0994	3.8435	3.2017	3.2017	2.3937
C5	1.5843	2.2405	2.2405	2.7441		1.5843	1.5843	2.2405	2.3937	3.2017	3.2017	3.8435	1.0994	2.3937	2.3937	3.2017
C6	2.2405	1.5843	2.7441	2.2405	1.5843		2.2405	1.5843	3.2017	2.3937	3.8435	3.2017	2.3937	1.0994	3.2017	2.3937
C7	2.2405	2.7441	1.5843	2.2405	1.5843	2.2405		1.5843	3.2017	3.8435	2.3937	3.2017	2.3937	3.2017	1.0994	2.3937
C8	2.7441	2.2405	2.2405	1.5843	2.2405	1.5843	1.5843		3.8435	3.2017	3.2017	2.3937	3.2017	2.3937	2.3937	1.0994
H9	1.0994	2.3937	2.3937	3.2017	2.3937	3.2017	3.2017	3.8435		2.8538	2.8538	4.0358	2.8538	4.0358	4.0358	4.9429
H10	2.3937	1.0994	3.2017	2.3937	3.2017	2.3937	3.8435	3.2017	2.8538		4.0358	2.8538	4.0358	2.8538	4.9429	4.0358
H11	2.3937	3.2017	1.0994	2.3937	3.2017	3.8435	2.3937	3.2017	2.8538	4.0358		2.8538	4.0358	4.9429	2.8538	4.0358
H12	3.2017	2.3937	2.3937	1.0994	3.8435	3.2017	3.2017	2.3937	4.0358	2.8538	2.8538		4.9429	4.0358	4.0358	2.8538
H13	2.3937	3.2017	3.2017	3.8435	1.0994	2.3937	2.3937	3.2017	2.8538	4.0358	4.0358	4.9429		2.8538	2.8538	4.0358
H14	3.2017	2.3937	3.8435	3.2017	2.3937	1.0994	3.2017	2.3937	4.0358	2.8538	4.9429	4.0358	2.8538		4.0358	2.8538
H15	3.2017	3.8435	2.3937	3.2017	2.3937	3.2017	1.0994	2.3937	4.0358	4.9429	2.8538	4.0358	2.8538	4.0358		2.8538
H16	3.8435	3.2017	3.2017	2.3937	3.2017	2.3937	2.3937	1.0994	4.9429	4.0358	4.0358	2.8538	4.0358	2.8538	2.8538

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 B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.274
3	C	-0.274
4	C	-0.274
5	C	-0.274
6	C	-0.274
7	C	-0.274
8	C	-0.274
9	H	0.274
10	H	0.274
11	H	0.274
12	H	0.274
13	H	0.274
14	H	0.274
15	H	0.274
16	H	0.274

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	-45.907	0.000	0.000
y	0.000	-45.907	0.000
z	0.000	0.000	-45.907

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	10.213	0.000	0.000
y	0.000	10.213	0.000
z	0.000	0.000	10.213

<r²> (average value of r²) Å²

<r²>	137.776
(<r²>)^1/2	11.738

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)