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	-309.126833
Energy at 298.15K	-309.136875
HF Energy	-308.772879
Nuclear repulsion energy	367.423152

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	3179	3179	0.00	503.85	0.00	0.00
2	A_1g	1030	1030	0.00	50.99	0.00	0.00
3	A_2u	3145	3145	0.00	0.00	0.00	0.00
4	A_2u	1036	1036	0.00	0.00	0.00	0.00
5	E_g	1137	1137	0.00	1.37	0.75	0.86
5	E_g	1137	1137	0.00	1.37	0.75	0.86
6	E_g	932	932	0.00	37.70	0.75	0.86
6	E_g	932	932	0.00	37.70	0.75	0.86
7	E_u	1181	1181	0.00	0.00	0.00	0.00
7	E_u	1181	1181	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
9	T_1g	1175	1175	0.00	0.00	0.00	0.00
9	T_1g	1175	1175	0.00	0.00	0.00	0.00
9	T_1g	1175	1175	0.00	0.00	0.00	0.00
10	T_1u	3162	3162	120.68	0.00	0.00	0.00
10	T_1u	3162	3162	120.68	0.00	0.00	0.00
10	T_1u	3162	3162	120.68	0.00	0.00	0.00
11	T_1u	1295	1295	2.11	0.00	0.00	0.00
11	T_1u	1295	1295	2.11	0.00	0.00	0.00
11	T_1u	1295	1295	2.11	0.00	0.00	0.00
12	T_1u	877	877	6.34	0.00	0.00	0.00
12	T_1u	877	877	6.34	0.00	0.00	0.00
12	T_1u	877	877	6.34	0.00	0.00	0.00
13	T_2g	3155	3155	0.00	219.92	0.75	0.86
13	T_2g	3155	3155	0.00	219.92	0.75	0.86
13	T_2g	3155	3155	0.00	219.92	0.75	0.86
14	T_2g	1244	1244	0.00	12.29	0.75	0.86
14	T_2g	1244	1244	0.00	12.29	0.75	0.86
14	T_2g	1244	1244	0.00	12.29	0.75	0.86
15	T_2g	851	851	0.00	7.57	0.75	0.86
15	T_2g	851	851	0.00	7.57	0.75	0.86
15	T_2g	851	851	0.00	7.57	0.75	0.86
16	T_2g	677	677	0.00	0.94	0.75	0.86
16	T_2g	677	677	0.00	0.94	0.75	0.86
16	T_2g	677	677	0.00	0.94	0.75	0.86
17	T_2u	1091	1091	0.00	0.00	0.00	0.00
17	T_2u	1091	1091	0.00	0.00	0.00	0.00
17	T_2u	1091	1091	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29635.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29635.8 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
0.11224	0.11224	0.11224

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	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5680	1.5680	2.2175	1.5680	2.2175	2.2175	2.7158	1.0887	2.3696	2.3696	3.1693	2.3696	3.1693	3.1693	3.8045
C2	1.5680		2.2175	1.5680	2.2175	1.5680	2.7158	2.2175	2.3696	1.0887	3.1693	2.3696	3.1693	2.3696	3.8045	3.1693
C3	1.5680	2.2175		1.5680	2.2175	2.7158	1.5680	2.2175	2.3696	3.1693	1.0887	2.3696	3.1693	3.8045	2.3696	3.1693
C4	2.2175	1.5680	1.5680		2.7158	2.2175	2.2175	1.5680	3.1693	2.3696	2.3696	1.0887	3.8045	3.1693	3.1693	2.3696
C5	1.5680	2.2175	2.2175	2.7158		1.5680	1.5680	2.2175	2.3696	3.1693	3.1693	3.8045	1.0887	2.3696	2.3696	3.1693
C6	2.2175	1.5680	2.7158	2.2175	1.5680		2.2175	1.5680	3.1693	2.3696	3.8045	3.1693	2.3696	1.0887	3.1693	2.3696
C7	2.2175	2.7158	1.5680	2.2175	1.5680	2.2175		1.5680	3.1693	3.8045	2.3696	3.1693	2.3696	3.1693	1.0887	2.3696
C8	2.7158	2.2175	2.2175	1.5680	2.2175	1.5680	1.5680		3.8045	3.1693	3.1693	2.3696	3.1693	2.3696	2.3696	1.0887
H9	1.0887	2.3696	2.3696	3.1693	2.3696	3.1693	3.1693	3.8045		2.8251	2.8251	3.9953	2.8251	3.9953	3.9953	4.8932
H10	2.3696	1.0887	3.1693	2.3696	3.1693	2.3696	3.8045	3.1693	2.8251		3.9953	2.8251	3.9953	2.8251	4.8932	3.9953
H11	2.3696	3.1693	1.0887	2.3696	3.1693	3.8045	2.3696	3.1693	2.8251	3.9953		2.8251	3.9953	4.8932	2.8251	3.9953
H12	3.1693	2.3696	2.3696	1.0887	3.8045	3.1693	3.1693	2.3696	3.9953	2.8251	2.8251		4.8932	3.9953	3.9953	2.8251
H13	2.3696	3.1693	3.1693	3.8045	1.0887	2.3696	2.3696	3.1693	2.8251	3.9953	3.9953	4.8932		2.8251	2.8251	3.9953
H14	3.1693	2.3696	3.8045	3.1693	2.3696	1.0887	3.1693	2.3696	3.9953	2.8251	4.8932	3.9953	2.8251		3.9953	2.8251
H15	3.1693	3.8045	2.3696	3.1693	2.3696	3.1693	1.0887	2.3696	3.9953	4.8932	2.8251	3.9953	2.8251	3.9953		2.8251
H16	3.8045	3.1693	3.1693	2.3696	3.1693	2.3696	2.3696	1.0887	4.8932	3.9953	3.9953	2.8251	3.9953	2.8251	2.8251

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	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	C	-0.086
8	C	-0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086

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	-46.474	0.000	0.000
y	0.000	-46.474	0.000
z	0.000	0.000	-46.474

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	9.858	0.000	0.000
y	0.000	9.858	0.000
z	0.000	0.000	9.858

<r²> (average value of r²) Å²

<r²>	165.424
(<r²>)^1/2	12.862

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)