CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-309.478529
Energy at 298.15K	-309.488632
HF Energy	-309.478529
Nuclear repulsion energy	368.694407

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 mPW1PW91/6-311G**

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	3155	3018	0.00	624.26	0.00	0.00
2	A_1g	1044	999	0.00	56.33	0.00	0.00
3	A_2u	3119	2983	0.00	0.00	0.00	0.00
4	A_2u	1043	998	0.00	0.00	0.00	0.00
5	E_g	1137	1088	0.00	0.00	0.75	0.86
5	E_g	1137	1088	0.00	0.00	0.75	0.86
6	E_g	933	893	0.00	28.95	0.75	0.86
6	E_g	933	893	0.00	28.95	0.75	0.86
7	E_u	1182	1131	0.00	0.00	0.00	0.00
7	E_u	1182	1131	0.00	0.00	0.00	0.00
8	E_u	623	596	0.00	0.00	0.00	0.00
8	E_u	623	596	0.00	0.00	0.00	0.00
9	T_1g	1167	1117	0.00	0.00	0.00	0.00
9	T_1g	1167	1117	0.00	0.00	0.00	0.00
9	T_1g	1167	1117	0.00	0.00	0.00	0.00
10	T_1u	3136	3000	130.28	0.00	0.00	0.00
10	T_1u	3136	3000	130.28	0.00	0.00	0.00
10	T_1u	3136	3000	130.28	0.00	0.00	0.00
11	T_1u	1283	1227	6.33	0.00	0.00	0.00
11	T_1u	1283	1227	6.33	0.00	0.00	0.00
11	T_1u	1283	1227	6.33	0.00	0.00	0.00
12	T_1u	886	847	10.84	0.00	0.00	0.00
12	T_1u	886	847	10.84	0.00	0.00	0.00
12	T_1u	886	847	10.84	0.00	0.00	0.00
13	T_2g	3129	2993	0.00	259.03	0.75	0.86
13	T_2g	3129	2993	0.00	259.03	0.75	0.86
13	T_2g	3129	2993	0.00	259.03	0.75	0.86
14	T_2g	1239	1185	0.00	7.50	0.75	0.86
14	T_2g	1239	1185	0.00	7.50	0.75	0.86
14	T_2g	1239	1185	0.00	7.50	0.75	0.86
15	T_2g	857	820	0.00	5.47	0.75	0.86
15	T_2g	857	820	0.00	5.47	0.75	0.86
15	T_2g	857	820	0.00	5.47	0.75	0.86
16	T_2g	680	650	0.00	1.12	0.75	0.86
16	T_2g	680	650	0.00	1.12	0.75	0.86
16	T_2g	680	650	0.00	1.12	0.75	0.86
17	T_2u	1092	1045	0.00	0.00	0.00	0.00
17	T_2u	1092	1045	0.00	0.00	0.00	0.00
17	T_2u	1092	1045	0.00	0.00	0.00	0.00
18	T_2u	856	819	0.00	0.00	0.00	0.00
18	T_2u	856	819	0.00	0.00	0.00	0.00
18	T_2u	856	819	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29540.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28261.5 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 mPW1PW91/6-311G**

A	B	C
0.11305	0.11305	0.11305

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5618	1.5618	2.2088	1.5618	2.2088	2.2088	2.7052	1.0885	2.3637	2.3637	3.1606	2.3637	3.1606	3.1606	3.7937
C2	1.5618		2.2088	1.5618	2.2088	1.5618	2.7052	2.2088	2.3637	1.0885	3.1606	2.3637	3.1606	2.3637	3.7937	3.1606
C3	1.5618	2.2088		1.5618	2.2088	2.7052	1.5618	2.2088	2.3637	3.1606	1.0885	2.3637	3.1606	3.7937	2.3637	3.1606
C4	2.2088	1.5618	1.5618		2.7052	2.2088	2.2088	1.5618	3.1606	2.3637	2.3637	1.0885	3.7937	3.1606	3.1606	2.3637
C5	1.5618	2.2088	2.2088	2.7052		1.5618	1.5618	2.2088	2.3637	3.1606	3.1606	3.7937	1.0885	2.3637	2.3637	3.1606
C6	2.2088	1.5618	2.7052	2.2088	1.5618		2.2088	1.5618	3.1606	2.3637	3.7937	3.1606	2.3637	1.0885	3.1606	2.3637
C7	2.2088	2.7052	1.5618	2.2088	1.5618	2.2088		1.5618	3.1606	3.7937	2.3637	3.1606	2.3637	3.1606	1.0885	2.3637
C8	2.7052	2.2088	2.2088	1.5618	2.2088	1.5618	1.5618		3.7937	3.1606	3.1606	2.3637	3.1606	2.3637	2.3637	1.0885
H9	1.0885	2.3637	2.3637	3.1606	2.3637	3.1606	3.1606	3.7937		2.8187	2.8187	3.9862	2.8187	3.9862	3.9862	4.8821
H10	2.3637	1.0885	3.1606	2.3637	3.1606	2.3637	3.7937	3.1606	2.8187		3.9862	2.8187	3.9862	2.8187	4.8821	3.9862
H11	2.3637	3.1606	1.0885	2.3637	3.1606	3.7937	2.3637	3.1606	2.8187	3.9862		2.8187	3.9862	4.8821	2.8187	3.9862
H12	3.1606	2.3637	2.3637	1.0885	3.7937	3.1606	3.1606	2.3637	3.9862	2.8187	2.8187		4.8821	3.9862	3.9862	2.8187
H13	2.3637	3.1606	3.1606	3.7937	1.0885	2.3637	2.3637	3.1606	2.8187	3.9862	3.9862	4.8821		2.8187	2.8187	3.9862
H14	3.1606	2.3637	3.7937	3.1606	2.3637	1.0885	3.1606	2.3637	3.9862	2.8187	4.8821	3.9862	2.8187		3.9862	2.8187
H15	3.1606	3.7937	2.3637	3.1606	2.3637	3.1606	1.0885	2.3637	3.9862	4.8821	2.8187	3.9862	2.8187	3.9862		2.8187
H16	3.7937	3.1606	3.1606	2.3637	3.1606	2.3637	2.3637	1.0885	4.8821	3.9862	3.9862	2.8187	3.9862	2.8187	2.8187

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 mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.085
3	C	-0.085
4	C	-0.085
5	C	-0.085
6	C	-0.085
7	C	-0.085
8	C	-0.085
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.085

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	-46.429	0.000	0.000
y	0.000	-46.429	0.000
z	0.000	0.000	-46.429

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	10.436	0.000	0.000
y	0.000	10.436	0.000
z	0.000	0.000	10.436

<r²> (average value of r²) Å²

<r²>	164.486
(<r²>)^1/2	12.825

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)