CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-309.198439
Energy at 298.15K	-309.208447
HF Energy	-308.824622
Nuclear repulsion energy	366.926825

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/6-311G**

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	3148	3148	0.00	627.48	0.00	0.00
2	A_1g	1024	1024	0.00	57.75	0.00	0.00
3	A_2u	3113	3113	0.00	0.00	0.00	0.00
4	A_2u	1035	1035	0.00	0.00	0.00	0.00
5	E_g	1121	1121	0.00	0.10	0.75	0.86
5	E_g	1121	1121	0.00	0.10	0.75	0.86
6	E_g	920	920	0.00	30.46	0.75	0.86
6	E_g	920	920	0.00	30.46	0.75	0.86
7	E_u	1169	1169	0.00	0.00	0.00	0.00
7	E_u	1169	1169	0.00	0.00	0.00	0.00
8	E_u	615	615	0.00	0.00	0.00	0.00
8	E_u	615	615	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
10	T_1u	3130	3130	133.28	0.00	0.00	0.00
10	T_1u	3130	3130	133.28	0.00	0.00	0.00
10	T_1u	3130	3130	133.28	0.00	0.00	0.00
11	T_1u	1272	1272	4.68	0.00	0.00	0.00
11	T_1u	1272	1272	4.68	0.00	0.00	0.00
11	T_1u	1272	1272	4.68	0.00	0.00	0.00
12	T_1u	869	869	9.32	0.00	0.00	0.00
12	T_1u	869	869	9.32	0.00	0.00	0.00
12	T_1u	869	869	9.32	0.00	0.00	0.00
13	T_2g	3123	3123	0.00	265.29	0.75	0.86
13	T_2g	3123	3123	0.00	265.29	0.75	0.86
13	T_2g	3123	3123	0.00	265.29	0.75	0.86
14	T_2g	1220	1220	0.00	8.56	0.75	0.86
14	T_2g	1220	1220	0.00	8.56	0.75	0.86
14	T_2g	1220	1220	0.00	8.56	0.75	0.86
15	T_2g	839	839	0.00	5.45	0.75	0.86
15	T_2g	839	839	0.00	5.45	0.75	0.86
15	T_2g	839	839	0.00	5.45	0.75	0.86
16	T_2g	672	672	0.00	0.97	0.75	0.86
16	T_2g	672	672	0.00	0.97	0.75	0.86
16	T_2g	672	672	0.00	0.97	0.75	0.86
17	T_2u	1072	1072	0.00	0.00	0.00	0.00
17	T_2u	1072	1072	0.00	0.00	0.00	0.00
17	T_2u	1072	1072	0.00	0.00	0.00	0.00
18	T_2u	839	839	0.00	0.00	0.00	0.00
18	T_2u	839	839	0.00	0.00	0.00	0.00
18	T_2u	839	839	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29287.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29287.0 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/6-311G**

A	B	C
0.11193	0.11193	0.11193

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
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		1.5704	1.5704	2.2209	1.5704	2.2209	2.2209	2.7200	1.0887	2.3719	2.3719	3.1727	2.3719	3.1727	3.1727	3.8088
C2	1.5704		2.2209	1.5704	2.2209	1.5704	2.7200	2.2209	2.3719	1.0887	3.1727	2.3719	3.1727	2.3719	3.8088	3.1727
C3	1.5704	2.2209		1.5704	2.2209	2.7200	1.5704	2.2209	2.3719	3.1727	1.0887	2.3719	3.1727	3.8088	2.3719	3.1727
C4	2.2209	1.5704	1.5704		2.7200	2.2209	2.2209	1.5704	3.1727	2.3719	2.3719	1.0887	3.8088	3.1727	3.1727	2.3719
C5	1.5704	2.2209	2.2209	2.7200		1.5704	1.5704	2.2209	2.3719	3.1727	3.1727	3.8088	1.0887	2.3719	2.3719	3.1727
C6	2.2209	1.5704	2.7200	2.2209	1.5704		2.2209	1.5704	3.1727	2.3719	3.8088	3.1727	2.3719	1.0887	3.1727	2.3719
C7	2.2209	2.7200	1.5704	2.2209	1.5704	2.2209		1.5704	3.1727	3.8088	2.3719	3.1727	2.3719	3.1727	1.0887	2.3719
C8	2.7200	2.2209	2.2209	1.5704	2.2209	1.5704	1.5704		3.8088	3.1727	3.1727	2.3719	3.1727	2.3719	2.3719	1.0887
H9	1.0887	2.3719	2.3719	3.1727	2.3719	3.1727	3.1727	3.8088		2.8276	2.8276	3.9988	2.8276	3.9988	3.9988	4.8975
H10	2.3719	1.0887	3.1727	2.3719	3.1727	2.3719	3.8088	3.1727	2.8276		3.9988	2.8276	3.9988	2.8276	4.8975	3.9988
H11	2.3719	3.1727	1.0887	2.3719	3.1727	3.8088	2.3719	3.1727	2.8276	3.9988		2.8276	3.9988	4.8975	2.8276	3.9988
H12	3.1727	2.3719	2.3719	1.0887	3.8088	3.1727	3.1727	2.3719	3.9988	2.8276	2.8276		4.8975	3.9988	3.9988	2.8276
H13	2.3719	3.1727	3.1727	3.8088	1.0887	2.3719	2.3719	3.1727	2.8276	3.9988	3.9988	4.8975		2.8276	2.8276	3.9988
H14	3.1727	2.3719	3.8088	3.1727	2.3719	1.0887	3.1727	2.3719	3.9988	2.8276	4.8975	3.9988	2.8276		3.9988	2.8276
H15	3.1727	3.8088	2.3719	3.1727	2.3719	3.1727	1.0887	2.3719	3.9988	4.8975	2.8276	3.9988	2.8276	3.9988		2.8276
H16	3.8088	3.1727	3.1727	2.3719	3.1727	2.3719	2.3719	1.0887	4.8975	3.9988	3.9988	2.8276	3.9988	2.8276	2.8276

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/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	C	-0.087
4	C	-0.087
5	C	-0.087
6	C	-0.087
7	C	-0.087
8	C	-0.087
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087

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	-47.184	0.000	0.000
y	0.000	-47.184	0.000
z	0.000	0.000	-47.184

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	10.527	0.000	0.000
y	0.000	10.527	0.000
z	0.000	0.000	10.527

<r²> (average value of r²) Å²

<r²>	166.225
(<r²>)^1/2	12.893

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)