CCCBDB calculation results Page

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

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-309.284752
Energy at 298.15K	-309.294756
HF Energy	-308.860574
Nuclear repulsion energy	367.772705

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/Def2TZVPP

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	3156	3156	0.00	676.93	0.00	0.00
2	A_1g	1023	1023	0.00	69.39	0.00	0.00
3	A_2u	3121	3121	0.00	0.00	0.37	0.54
4	A_2u	1046	1046	0.00	0.00	0.37	0.54
5	E_g	1118	1118	0.00	0.04	0.75	0.86
5	E_g	1118	1118	0.00	0.04	0.75	0.86
6	E_g	918	918	0.00	25.15	0.75	0.86
6	E_g	918	918	0.00	25.15	0.75	0.86
7	E_u	1183	1183	0.00	0.00	0.74	0.85
7	E_u	1183	1183	0.00	0.00	0.38	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
9	T_1g	1169	1169	0.00	0.00	0.72	0.84
9	T_1g	1169	1169	0.00	0.00	0.64	0.78
9	T_1g	1169	1169	0.00	0.00	0.61	0.75
10	T_1u	3139	3139	119.74	0.00	0.63	0.77
10	T_1u	3139	3139	119.74	0.00	0.44	0.61
10	T_1u	3139	3139	119.74	0.00	0.73	0.84
11	T_1u	1272	1272	4.05	0.00	0.39	0.56
11	T_1u	1272	1272	4.05	0.00	0.72	0.84
11	T_1u	1272	1272	4.05	0.00	0.45	0.62
12	T_1u	869	869	9.97	0.00	0.67	0.80
12	T_1u	869	869	9.97	0.00	0.61	0.76
12	T_1u	869	869	9.97	0.00	0.47	0.64
13	T_2g	3131	3131	0.00	240.93	0.75	0.86
13	T_2g	3131	3131	0.00	240.93	0.75	0.86
13	T_2g	3131	3131	0.00	240.93	0.75	0.86
14	T_2g	1220	1220	0.00	6.51	0.75	0.86
14	T_2g	1220	1220	0.00	6.51	0.75	0.86
14	T_2g	1220	1220	0.00	6.51	0.75	0.86
15	T_2g	839	839	0.00	3.16	0.75	0.86
15	T_2g	839	839	0.00	3.16	0.75	0.86
15	T_2g	839	839	0.00	3.16	0.75	0.86
16	T_2g	675	675	0.00	1.15	0.75	0.86
16	T_2g	675	675	0.00	1.15	0.75	0.86
16	T_2g	675	675	0.00	1.15	0.75	0.86
17	T_2u	1069	1069	0.00	0.00	0.26	0.41
17	T_2u	1069	1069	0.00	0.00	0.30	0.46
17	T_2u	1069	1069	0.00	0.00	0.73	0.84
18	T_2u	838	838	0.00	0.00	0.75	0.86
18	T_2u	838	838	0.00	0.00	0.75	0.86
18	T_2u	838	838	0.00	0.00	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 29341.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29341.1 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 B2PLYP/Def2TZVPP

A	B	C
0.11244	0.11244	0.11244

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.410	1.410	1.410
H10	-1.410	1.410	1.410
H11	1.410	1.410	-1.410
H12	-1.410	1.410	-1.410
H13	1.410	-1.410	1.410
H14	-1.410	-1.410	1.410
H15	1.410	-1.410	-1.410
H16	-1.410	-1.410	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5670	1.5670	2.2161	1.5670	2.2161	2.2161	2.7141	1.0854	2.3659	2.3659	3.1649	2.3659	3.1649	3.1649	3.7995
C2	1.5670		2.2161	1.5670	2.2161	1.5670	2.7141	2.2161	2.3659	1.0854	3.1649	2.3659	3.1649	2.3659	3.7995	3.1649
C3	1.5670	2.2161		1.5670	2.2161	2.7141	1.5670	2.2161	2.3659	3.1649	1.0854	2.3659	3.1649	3.7995	2.3659	3.1649
C4	2.2161	1.5670	1.5670		2.7141	2.2161	2.2161	1.5670	3.1649	2.3659	2.3659	1.0854	3.7995	3.1649	3.1649	2.3659
C5	1.5670	2.2161	2.2161	2.7141		1.5670	1.5670	2.2161	2.3659	3.1649	3.1649	3.7995	1.0854	2.3659	2.3659	3.1649
C6	2.2161	1.5670	2.7141	2.2161	1.5670		2.2161	1.5670	3.1649	2.3659	3.7995	3.1649	2.3659	1.0854	3.1649	2.3659
C7	2.2161	2.7141	1.5670	2.2161	1.5670	2.2161		1.5670	3.1649	3.7995	2.3659	3.1649	2.3659	3.1649	1.0854	2.3659
C8	2.7141	2.2161	2.2161	1.5670	2.2161	1.5670	1.5670		3.7995	3.1649	3.1649	2.3659	3.1649	2.3659	2.3659	1.0854
H9	1.0854	2.3659	2.3659	3.1649	2.3659	3.1649	3.1649	3.7995		2.8203	2.8203	3.9884	2.8203	3.9884	3.9884	4.8848
H10	2.3659	1.0854	3.1649	2.3659	3.1649	2.3659	3.7995	3.1649	2.8203		3.9884	2.8203	3.9884	2.8203	4.8848	3.9884
H11	2.3659	3.1649	1.0854	2.3659	3.1649	3.7995	2.3659	3.1649	2.8203	3.9884		2.8203	3.9884	4.8848	2.8203	3.9884
H12	3.1649	2.3659	2.3659	1.0854	3.7995	3.1649	3.1649	2.3659	3.9884	2.8203	2.8203		4.8848	3.9884	3.9884	2.8203
H13	2.3659	3.1649	3.1649	3.7995	1.0854	2.3659	2.3659	3.1649	2.8203	3.9884	3.9884	4.8848		2.8203	2.8203	3.9884
H14	3.1649	2.3659	3.7995	3.1649	2.3659	1.0854	3.1649	2.3659	3.9884	2.8203	4.8848	3.9884	2.8203		3.9884	2.8203
H15	3.1649	3.7995	2.3659	3.1649	2.3659	3.1649	1.0854	2.3659	3.9884	4.8848	2.8203	3.9884	2.8203	3.9884		2.8203
H16	3.7995	3.1649	3.1649	2.3659	3.1649	2.3659	2.3659	1.0854	4.8848	3.9884	3.9884	2.8203	3.9884	2.8203	2.8203

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/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.125
4	C	-0.125
5	C	-0.125
6	C	-0.125
7	C	-0.125
8	C	-0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.125

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	-47.212	0.000	0.000
y	0.000	-47.212	0.000
z	0.000	0.000	-47.212

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	11.113	0.000	0.000
y	0.000	11.113	0.000
z	0.000	0.000	11.113

<r²> (average value of r²) Å²

<r²>	165.607
(<r²>)^1/2	12.869

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)