CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-309.498216
Energy at 298.15K	-309.508300
HF Energy	-309.498216
Nuclear repulsion energy	368.904437

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/TZVP

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	3160	3015	0.00	657.86	0.00	0.00
2	A_1g	1041	993	0.00	62.47	0.00	0.00
3	A_2u	3124	2980	0.00	0.00	0.00	0.00
4	A_2u	1032	985	0.00	0.00	0.00	0.00
5	E_g	1137	1085	0.00	0.12	0.75	0.86
5	E_g	1137	1085	0.00	0.12	0.75	0.86
6	E_g	932	889	0.00	28.52	0.75	0.86
6	E_g	932	889	0.00	28.52	0.75	0.86
7	E_u	1189	1134	0.00	0.00	0.00	0.00
7	E_u	1189	1134	0.00	0.00	0.00	0.00
8	E_u	621	593	0.00	0.00	0.00	0.00
8	E_u	621	593	0.00	0.00	0.00	0.00
9	T_1g	1172	1118	0.00	0.00	0.00	0.00
9	T_1g	1172	1118	0.00	0.00	0.00	0.00
9	T_1g	1172	1118	0.00	0.00	0.00	0.00
10	T_1u	3142	2997	118.97	0.00	0.00	0.00
10	T_1u	3142	2997	118.97	0.00	0.00	0.00
10	T_1u	3142	2997	118.97	0.00	0.00	0.00
11	T_1u	1284	1225	6.90	0.00	0.00	0.00
11	T_1u	1284	1225	6.90	0.00	0.00	0.00
11	T_1u	1284	1225	6.90	0.00	0.00	0.00
12	T_1u	882	842	12.17	0.00	0.00	0.00
12	T_1u	882	842	12.17	0.00	0.00	0.00
12	T_1u	882	842	12.17	0.00	0.00	0.00
13	T_2g	3134	2990	0.00	238.19	0.75	0.86
13	T_2g	3134	2990	0.00	238.19	0.75	0.86
13	T_2g	3134	2990	0.00	238.19	0.75	0.86
14	T_2g	1238	1181	0.00	6.63	0.75	0.86
14	T_2g	1238	1181	0.00	6.63	0.75	0.86
14	T_2g	1238	1181	0.00	6.63	0.75	0.86
15	T_2g	855	815	0.00	4.65	0.75	0.86
15	T_2g	855	815	0.00	4.65	0.75	0.86
15	T_2g	855	815	0.00	4.65	0.75	0.86
16	T_2g	671	640	0.00	1.59	0.75	0.86
16	T_2g	671	640	0.00	1.59	0.75	0.86
16	T_2g	671	640	0.00	1.59	0.75	0.86
17	T_2u	1090	1040	0.00	0.00	0.00	0.00
17	T_2u	1090	1040	0.00	0.00	0.00	0.00
17	T_2u	1090	1040	0.00	0.00	0.00	0.00
18	T_2u	856	817	0.00	0.00	0.00	0.00
18	T_2u	856	817	0.00	0.00	0.00	0.00
18	T_2u	856	817	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29543.0 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 28184.0 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 mPW1PW91/TZVP

A	B	C
0.11317	0.11317	0.11317

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

Geometric Data calculated at mPW1PW91/TZVP

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	1.408	1.408	1.408
H10	-1.408	1.408	1.408
H11	1.408	1.408	-1.408
H12	-1.408	1.408	-1.408
H13	1.408	-1.408	1.408
H14	-1.408	-1.408	1.408
H15	1.408	-1.408	-1.408
H16	-1.408	-1.408	-1.408

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5611	1.5611	2.2077	1.5611	2.2077	2.2077	2.7038	1.0873	2.3620	2.3620	3.1585	2.3620	3.1585	3.1585	3.7912
C2	1.5611		2.2077	1.5611	2.2077	1.5611	2.7038	2.2077	2.3620	1.0873	3.1585	2.3620	3.1585	2.3620	3.7912	3.1585
C3	1.5611	2.2077		1.5611	2.2077	2.7038	1.5611	2.2077	2.3620	3.1585	1.0873	2.3620	3.1585	3.7912	2.3620	3.1585
C4	2.2077	1.5611	1.5611		2.7038	2.2077	2.2077	1.5611	3.1585	2.3620	2.3620	1.0873	3.7912	3.1585	3.1585	2.3620
C5	1.5611	2.2077	2.2077	2.7038		1.5611	1.5611	2.2077	2.3620	3.1585	3.1585	3.7912	1.0873	2.3620	2.3620	3.1585
C6	2.2077	1.5611	2.7038	2.2077	1.5611		2.2077	1.5611	3.1585	2.3620	3.7912	3.1585	2.3620	1.0873	3.1585	2.3620
C7	2.2077	2.7038	1.5611	2.2077	1.5611	2.2077		1.5611	3.1585	3.7912	2.3620	3.1585	2.3620	3.1585	1.0873	2.3620
C8	2.7038	2.2077	2.2077	1.5611	2.2077	1.5611	1.5611		3.7912	3.1585	3.1585	2.3620	3.1585	2.3620	2.3620	1.0873
H9	1.0873	2.3620	2.3620	3.1585	2.3620	3.1585	3.1585	3.7912		2.8166	2.8166	3.9833	2.8166	3.9833	3.9833	4.8785
H10	2.3620	1.0873	3.1585	2.3620	3.1585	2.3620	3.7912	3.1585	2.8166		3.9833	2.8166	3.9833	2.8166	4.8785	3.9833
H11	2.3620	3.1585	1.0873	2.3620	3.1585	3.7912	2.3620	3.1585	2.8166	3.9833		2.8166	3.9833	4.8785	2.8166	3.9833
H12	3.1585	2.3620	2.3620	1.0873	3.7912	3.1585	3.1585	2.3620	3.9833	2.8166	2.8166		4.8785	3.9833	3.9833	2.8166
H13	2.3620	3.1585	3.1585	3.7912	1.0873	2.3620	2.3620	3.1585	2.8166	3.9833	3.9833	4.8785		2.8166	2.8166	3.9833
H14	3.1585	2.3620	3.7912	3.1585	2.3620	1.0873	3.1585	2.3620	3.9833	2.8166	4.8785	3.9833	2.8166		3.9833	2.8166
H15	3.1585	3.7912	2.3620	3.1585	2.3620	3.1585	1.0873	2.3620	3.9833	4.8785	2.8166	3.9833	2.8166	3.9833		2.8166
H16	3.7912	3.1585	3.1585	2.3620	3.1585	2.3620	2.3620	1.0873	4.8785	3.9833	3.9833	2.8166	3.9833	2.8166	2.8166

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/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.144
4	C	-0.144
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144

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	-46.469	0.000	0.000
y	0.000	-46.469	0.000
z	0.000	0.000	-46.469

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	10.670	0.000	0.000
y	0.000	10.670	0.000
z	0.000	0.000	10.670

<r²> (average value of r²) Å²

<r²>	164.352
(<r²>)^1/2	12.820

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: mPW1PW91/TZVP

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)