CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-309.098400
Energy at 298.15K	-309.108417
HF Energy	-308.759584
Nuclear repulsion energy	367.312112

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 B2PLYP/6-31G*

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	3174	3013	0.00	501.02	0.00	0.00
2	A_1g	1031	979	0.00	50.13	0.00	0.00
3	A_2u	3140	2981	0.00	0.00	0.00	0.00
4	A_2u	1040	987	0.00	0.00	0.00	0.00
5	E_g	1138	1081	0.00	1.38	0.75	0.86
5	E_g	1138	1081	0.00	1.38	0.75	0.86
6	E_g	932	885	0.00	37.26	0.75	0.86
6	E_g	932	885	0.00	37.26	0.75	0.86
7	E_u	1178	1118	0.00	0.00	0.00	0.00
7	E_u	1178	1118	0.00	0.00	0.00	0.00
8	E_u	621	589	0.00	0.00	0.00	0.00
8	E_u	621	589	0.00	0.00	0.00	0.00
9	T_1g	1171	1112	0.00	0.00	0.00	0.00
9	T_1g	1171	1112	0.00	0.00	0.00	0.00
9	T_1g	1171	1112	0.00	0.00	0.00	0.00
10	T_1u	3157	2997	124.24	0.00	0.00	0.00
10	T_1u	3157	2997	124.24	0.00	0.00	0.00
10	T_1u	3157	2997	124.24	0.00	0.00	0.00
11	T_1u	1296	1230	2.64	0.00	0.00	0.00
11	T_1u	1296	1230	2.64	0.00	0.00	0.00
11	T_1u	1296	1230	2.64	0.00	0.00	0.00
12	T_1u	877	833	6.80	0.00	0.00	0.00
12	T_1u	877	833	6.80	0.00	0.00	0.00
12	T_1u	877	833	6.80	0.00	0.00	0.00
13	T_2g	3150	2990	0.00	222.57	0.75	0.86
13	T_2g	3150	2990	0.00	222.57	0.75	0.86
13	T_2g	3150	2990	0.00	222.57	0.75	0.86
14	T_2g	1245	1181	0.00	12.14	0.75	0.86
14	T_2g	1245	1181	0.00	12.14	0.75	0.86
14	T_2g	1245	1181	0.00	12.14	0.75	0.86
15	T_2g	851	808	0.00	7.57	0.75	0.86
15	T_2g	851	808	0.00	7.57	0.75	0.86
15	T_2g	851	808	0.00	7.57	0.75	0.86
16	T_2g	679	645	0.00	0.94	0.75	0.86
16	T_2g	679	645	0.00	0.94	0.75	0.86
16	T_2g	679	645	0.00	0.94	0.75	0.86
17	T_2u	1091	1036	0.00	0.00	0.00	0.00
17	T_2u	1091	1036	0.00	0.00	0.00	0.00
17	T_2u	1091	1036	0.00	0.00	0.00	0.00
18	T_2u	855	812	0.00	0.00	0.00	0.00
18	T_2u	855	812	0.00	0.00	0.74	0.85
18	T_2u	855	812	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29622.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 28117.8 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 B2PLYP/6-31G*

A	B	C
0.11219	0.11219	0.11219

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
H9	1.414	1.414	1.414
H10	-1.414	1.414	1.414
H11	1.414	1.414	-1.414
H12	-1.414	1.414	-1.414
H13	1.414	-1.414	1.414
H14	-1.414	-1.414	1.414
H15	1.414	-1.414	-1.414
H16	-1.414	-1.414	-1.414

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5681	1.5681	2.2177	1.5681	2.2177	2.2177	2.7161	1.0907	2.3714	2.3714	3.1713	2.3714	3.1713	3.1713	3.8067
C2	1.5681		2.2177	1.5681	2.2177	1.5681	2.7161	2.2177	2.3714	1.0907	3.1713	2.3714	3.1713	2.3714	3.8067	3.1713
C3	1.5681	2.2177		1.5681	2.2177	2.7161	1.5681	2.2177	2.3714	3.1713	1.0907	2.3714	3.1713	3.8067	2.3714	3.1713
C4	2.2177	1.5681	1.5681		2.7161	2.2177	2.2177	1.5681	3.1713	2.3714	2.3714	1.0907	3.8067	3.1713	3.1713	2.3714
C5	1.5681	2.2177	2.2177	2.7161		1.5681	1.5681	2.2177	2.3714	3.1713	3.1713	3.8067	1.0907	2.3714	2.3714	3.1713
C6	2.2177	1.5681	2.7161	2.2177	1.5681		2.2177	1.5681	3.1713	2.3714	3.8067	3.1713	2.3714	1.0907	3.1713	2.3714
C7	2.2177	2.7161	1.5681	2.2177	1.5681	2.2177		1.5681	3.1713	3.8067	2.3714	3.1713	2.3714	3.1713	1.0907	2.3714
C8	2.7161	2.2177	2.2177	1.5681	2.2177	1.5681	1.5681		3.8067	3.1713	3.1713	2.3714	3.1713	2.3714	2.3714	1.0907
H9	1.0907	2.3714	2.3714	3.1713	2.3714	3.1713	3.1713	3.8067		2.8275	2.8275	3.9987	2.8275	3.9987	3.9987	4.8974
H10	2.3714	1.0907	3.1713	2.3714	3.1713	2.3714	3.8067	3.1713	2.8275		3.9987	2.8275	3.9987	2.8275	4.8974	3.9987
H11	2.3714	3.1713	1.0907	2.3714	3.1713	3.8067	2.3714	3.1713	2.8275	3.9987		2.8275	3.9987	4.8974	2.8275	3.9987
H12	3.1713	2.3714	2.3714	1.0907	3.8067	3.1713	3.1713	2.3714	3.9987	2.8275	2.8275		4.8974	3.9987	3.9987	2.8275
H13	2.3714	3.1713	3.1713	3.8067	1.0907	2.3714	2.3714	3.1713	2.8275	3.9987	3.9987	4.8974		2.8275	2.8275	3.9987
H14	3.1713	2.3714	3.8067	3.1713	2.3714	1.0907	3.1713	2.3714	3.9987	2.8275	4.8974	3.9987	2.8275		3.9987	2.8275
H15	3.1713	3.8067	2.3714	3.1713	2.3714	3.1713	1.0907	2.3714	3.9987	4.8974	2.8275	3.9987	2.8275	3.9987		2.8275
H16	3.8067	3.1713	3.1713	2.3714	3.1713	2.3714	2.3714	1.0907	4.8974	3.9987	3.9987	2.8275	3.9987	2.8275	2.8275

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 B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	C	-0.135
4	C	-0.135
5	C	-0.135
6	C	-0.135
7	C	-0.135
8	C	-0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135

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	-46.425	0.000	0.000
y	0.000	-46.425	0.000
z	0.000	0.000	-46.425

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	9.792	0.000	0.000
y	0.000	9.792	0.000
z	0.000	0.000	9.792

<r²> (average value of r²) Å²

<r²>	165.489
(<r²>)^1/2	12.864

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)