CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.445066
Energy at 298.15K	-309.455141
HF Energy	-309.445066
Nuclear repulsion energy	367.953663

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 mPW1PW91/aug-cc-pVDZ

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	3159	3027	0.00	750.32	0.00	0.00
2	A_1g	1045	1001	0.00	72.22	0.00	0.00
3	A_2u	3121	2991	0.00	0.00	0.00	0.00
4	A_2u	1048	1004	0.00	0.00	0.00	0.00
5	E_g	1135	1087	0.00	0.37	0.75	0.86
5	E_g	1135	1087	0.00	0.37	0.75	0.86
6	E_g	923	885	0.00	22.18	0.75	0.86
6	E_g	923	885	0.00	22.18	0.75	0.86
7	E_u	1173	1124	0.00	0.00	0.00	0.00
7	E_u	1173	1124	0.00	0.00	0.00	0.00
8	E_u	615	590	0.00	0.00	0.00	0.00
8	E_u	615	590	0.00	0.00	0.00	0.00
9	T_1g	1158	1110	0.00	0.00	0.00	0.00
9	T_1g	1158	1110	0.00	0.00	0.00	0.00
9	T_1g	1158	1110	0.00	0.00	0.00	0.00
10	T_1u	3141	3010	133.41	0.00	0.00	0.00
10	T_1u	3141	3010	133.41	0.00	0.00	0.00
10	T_1u	3141	3010	133.41	0.00	0.00	0.00
11	T_1u	1277	1223	4.91	0.00	0.00	0.00
11	T_1u	1277	1223	4.91	0.00	0.00	0.00
11	T_1u	1277	1223	4.91	0.00	0.00	0.00
12	T_1u	881	844	11.18	0.00	0.00	0.00
12	T_1u	881	844	11.18	0.00	0.00	0.00
12	T_1u	881	844	11.18	0.00	0.00	0.00
13	T_2g	3133	3002	0.00	255.41	0.75	0.86
13	T_2g	3133	3002	0.00	255.41	0.75	0.86
13	T_2g	3133	3002	0.00	255.41	0.75	0.86
14	T_2g	1236	1184	0.00	5.85	0.75	0.86
14	T_2g	1236	1184	0.00	5.85	0.75	0.86
14	T_2g	1236	1184	0.00	5.85	0.75	0.86
15	T_2g	851	816	0.00	1.88	0.75	0.86
15	T_2g	851	816	0.00	1.88	0.75	0.86
15	T_2g	851	816	0.00	1.88	0.75	0.86
16	T_2g	676	648	0.00	0.50	0.75	0.86
16	T_2g	676	648	0.00	0.50	0.75	0.86
16	T_2g	676	648	0.00	0.50	0.75	0.86
17	T_2u	1089	1044	0.00	0.00	0.00	0.00
17	T_2u	1089	1044	0.00	0.00	0.00	0.00
17	T_2u	1089	1044	0.00	0.00	0.00	0.00
18	T_2u	846	811	0.00	0.00	0.00	0.00
18	T_2u	846	811	0.00	0.00	0.00	0.00
18	T_2u	846	811	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29463.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 28235.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.11262	0.11262	0.11262

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	0.782	0.782
C2	-0.782	0.782	0.782
C3	0.782	0.782	-0.782
C4	-0.782	0.782	-0.782
C5	0.782	-0.782	0.782
C6	-0.782	-0.782	0.782
C7	0.782	-0.782	-0.782
C8	-0.782	-0.782	-0.782
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		1.5643	1.5643	2.2122	1.5643	2.2122	2.2122	2.7094	1.0940	2.3706	2.3706	3.1690	2.3706	3.1690	3.1690	3.8034
C2	1.5643		2.2122	1.5643	2.2122	1.5643	2.7094	2.2122	2.3706	1.0940	3.1690	2.3706	3.1690	2.3706	3.8034	3.1690
C3	1.5643	2.2122		1.5643	2.2122	2.7094	1.5643	2.2122	2.3706	3.1690	1.0940	2.3706	3.1690	3.8034	2.3706	3.1690
C4	2.2122	1.5643	1.5643		2.7094	2.2122	2.2122	1.5643	3.1690	2.3706	2.3706	1.0940	3.8034	3.1690	3.1690	2.3706
C5	1.5643	2.2122	2.2122	2.7094		1.5643	1.5643	2.2122	2.3706	3.1690	3.1690	3.8034	1.0940	2.3706	2.3706	3.1690
C6	2.2122	1.5643	2.7094	2.2122	1.5643		2.2122	1.5643	3.1690	2.3706	3.8034	3.1690	2.3706	1.0940	3.1690	2.3706
C7	2.2122	2.7094	1.5643	2.2122	1.5643	2.2122		1.5643	3.1690	3.8034	2.3706	3.1690	2.3706	3.1690	1.0940	2.3706
C8	2.7094	2.2122	2.2122	1.5643	2.2122	1.5643	1.5643		3.8034	3.1690	3.1690	2.3706	3.1690	2.3706	2.3706	1.0940
H9	1.0940	2.3706	2.3706	3.1690	2.3706	3.1690	3.1690	3.8034		2.8275	2.8275	3.9987	2.8275	3.9987	3.9987	4.8973
H10	2.3706	1.0940	3.1690	2.3706	3.1690	2.3706	3.8034	3.1690	2.8275		3.9987	2.8275	3.9987	2.8275	4.8973	3.9987
H11	2.3706	3.1690	1.0940	2.3706	3.1690	3.8034	2.3706	3.1690	2.8275	3.9987		2.8275	3.9987	4.8973	2.8275	3.9987
H12	3.1690	2.3706	2.3706	1.0940	3.8034	3.1690	3.1690	2.3706	3.9987	2.8275	2.8275		4.8973	3.9987	3.9987	2.8275
H13	2.3706	3.1690	3.1690	3.8034	1.0940	2.3706	2.3706	3.1690	2.8275	3.9987	3.9987	4.8973		2.8275	2.8275	3.9987
H14	3.1690	2.3706	3.8034	3.1690	2.3706	1.0940	3.1690	2.3706	3.9987	2.8275	4.8973	3.9987	2.8275		3.9987	2.8275
H15	3.1690	3.8034	2.3706	3.1690	2.3706	3.1690	1.0940	2.3706	3.9987	4.8973	2.8275	3.9987	2.8275	3.9987		2.8275
H16	3.8034	3.1690	3.1690	2.3706	3.1690	2.3706	2.3706	1.0940	4.8973	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 mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.622
2	C	0.622
3	C	0.622
4	C	0.622
5	C	0.622
6	C	0.622
7	C	0.622
8	C	0.622
9	H	-0.622
10	H	-0.622
11	H	-0.622
12	H	-0.622
13	H	-0.622
14	H	-0.622
15	H	-0.622
16	H	-0.622

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	-46.669	0.000	0.000
y	0.000	-46.669	0.000
z	0.000	0.000	-46.669

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	11.385	0.000	0.000
y	0.000	11.385	0.000
z	0.000	0.000	11.385

<r²> (average value of r²) Å²

<r²>	165.209
(<r²>)^1/2	12.853

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)