CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-309.460386
Energy at 298.15K	-309.470392
HF Energy	-309.460386
Nuclear repulsion energy	366.779593

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 B3LYP/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	3145	3020	0.00	526.44	0.00	0.00
2	A_1g	1021	981	0.00	50.04	0.00	0.00
3	A_2u	3110	2986	0.00	0.00	0.00	0.00
4	A_2u	1047	1005	0.00	0.00	0.00	0.00
5	E_g	1125	1080	0.00	1.69	0.75	0.86
5	E_g	1125	1080	0.00	1.69	0.75	0.86
6	E_g	921	885	0.00	38.77	0.75	0.86
6	E_g	921	885	0.00	38.77	0.75	0.86
7	E_u	1196	1149	0.00	0.00	0.00	0.00
7	E_u	1196	1149	0.00	0.00	0.00	0.00
8	E_u	627	602	0.00	0.00	0.00	0.00
8	E_u	627	602	0.00	0.00	0.00	0.00
9	T_1g	1165	1119	0.00	0.00	0.00	0.00
9	T_1g	1165	1119	0.00	0.00	0.00	0.00
9	T_1g	1165	1119	0.00	0.00	0.00	0.00
10	T_1u	3127	3003	140.61	0.00	0.00	0.00
10	T_1u	3127	3003	140.61	0.00	0.00	0.00
10	T_1u	3127	3003	140.61	0.00	0.00	0.00
11	T_1u	1285	1234	1.96	0.00	0.00	0.00
11	T_1u	1285	1234	1.96	0.00	0.00	0.00
11	T_1u	1285	1234	1.96	0.00	0.00	0.00
12	T_1u	870	836	6.06	0.00	0.00	0.00
12	T_1u	870	836	6.06	0.00	0.00	0.00
12	T_1u	870	836	6.06	0.00	0.00	0.00
13	T_2g	3120	2996	0.00	236.44	0.75	0.86
13	T_2g	3120	2996	0.00	236.44	0.75	0.86
13	T_2g	3120	2996	0.00	236.44	0.75	0.86
14	T_2g	1243	1193	0.00	12.48	0.75	0.86
14	T_2g	1243	1193	0.00	12.48	0.75	0.86
14	T_2g	1243	1193	0.00	12.48	0.75	0.86
15	T_2g	847	814	0.00	7.94	0.75	0.86
15	T_2g	847	814	0.00	7.94	0.75	0.86
15	T_2g	847	814	0.00	7.94	0.75	0.86
16	T_2g	686	659	0.00	0.88	0.75	0.86
16	T_2g	686	659	0.00	0.88	0.75	0.86
16	T_2g	686	659	0.00	0.88	0.75	0.86
17	T_2u	1083	1040	0.00	0.00	0.00	0.00
17	T_2u	1083	1040	0.00	0.00	0.00	0.00
17	T_2u	1083	1040	0.00	0.00	0.00	0.00
18	T_2u	849	815	0.00	0.00	0.00	0.00
18	T_2u	849	815	0.00	0.00	0.00	0.00
18	T_2u	849	815	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29442.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 28273.8 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 B3LYP/6-31G*

A	B	C
0.11186	0.11186	0.11186

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

Geometric Data calculated at B3LYP/6-31G*

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	1.416	1.416	1.416
H10	-1.416	1.416	1.416
H11	1.416	1.416	-1.416
H12	-1.416	1.416	-1.416
H13	1.416	-1.416	1.416
H14	-1.416	-1.416	1.416
H15	1.416	-1.416	-1.416
H16	-1.416	-1.416	-1.416

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5705	1.5705	2.2210	1.5705	2.2210	2.2210	2.7201	1.0919	2.3746	2.3746	3.1757	2.3746	3.1757	3.1757	3.8120
C2	1.5705		2.2210	1.5705	2.2210	1.5705	2.7201	2.2210	2.3746	1.0919	3.1757	2.3746	3.1757	2.3746	3.8120	3.1757
C3	1.5705	2.2210		1.5705	2.2210	2.7201	1.5705	2.2210	2.3746	3.1757	1.0919	2.3746	3.1757	3.8120	2.3746	3.1757
C4	2.2210	1.5705	1.5705		2.7201	2.2210	2.2210	1.5705	3.1757	2.3746	2.3746	1.0919	3.8120	3.1757	3.1757	2.3746
C5	1.5705	2.2210	2.2210	2.7201		1.5705	1.5705	2.2210	2.3746	3.1757	3.1757	3.8120	1.0919	2.3746	2.3746	3.1757
C6	2.2210	1.5705	2.7201	2.2210	1.5705		2.2210	1.5705	3.1757	2.3746	3.8120	3.1757	2.3746	1.0919	3.1757	2.3746
C7	2.2210	2.7201	1.5705	2.2210	1.5705	2.2210		1.5705	3.1757	3.8120	2.3746	3.1757	2.3746	3.1757	1.0919	2.3746
C8	2.7201	2.2210	2.2210	1.5705	2.2210	1.5705	1.5705		3.8120	3.1757	3.1757	2.3746	3.1757	2.3746	2.3746	1.0919
H9	1.0919	2.3746	2.3746	3.1757	2.3746	3.1757	3.1757	3.8120		2.8313	2.8313	4.0040	2.8313	4.0040	4.0040	4.9039
H10	2.3746	1.0919	3.1757	2.3746	3.1757	2.3746	3.8120	3.1757	2.8313		4.0040	2.8313	4.0040	2.8313	4.9039	4.0040
H11	2.3746	3.1757	1.0919	2.3746	3.1757	3.8120	2.3746	3.1757	2.8313	4.0040		2.8313	4.0040	4.9039	2.8313	4.0040
H12	3.1757	2.3746	2.3746	1.0919	3.8120	3.1757	3.1757	2.3746	4.0040	2.8313	2.8313		4.9039	4.0040	4.0040	2.8313
H13	2.3746	3.1757	3.1757	3.8120	1.0919	2.3746	2.3746	3.1757	2.8313	4.0040	4.0040	4.9039		2.8313	2.8313	4.0040
H14	3.1757	2.3746	3.8120	3.1757	2.3746	1.0919	3.1757	2.3746	4.0040	2.8313	4.9039	4.0040	2.8313		4.0040	2.8313
H15	3.1757	3.8120	2.3746	3.1757	2.3746	3.1757	1.0919	2.3746	4.0040	4.9039	2.8313	4.0040	2.8313	4.0040		2.8313
H16	3.8120	3.1757	3.1757	2.3746	3.1757	2.3746	2.3746	1.0919	4.9039	4.0040	4.0040	2.8313	4.0040	2.8313	2.8313

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 B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.112
3	C	-0.112
4	C	-0.112
5	C	-0.112
6	C	-0.112
7	C	-0.112
8	C	-0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112

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	-46.219	0.000	0.000
y	0.000	-46.219	0.000
z	0.000	0.000	-46.219

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	9.897	0.000	0.000
y	0.000	9.897	0.000
z	0.000	0.000	9.897

<r²> (average value of r²) Å²

<r²>	165.755
(<r²>)^1/2	12.875

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/6-31G*

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)