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	-309.368071
Energy at 298.15K	-309.378090
HF Energy	-309.368071
Nuclear repulsion energy	363.873481

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	3182	3061	0.00	485.66	0.00	0.00
2	A_1g	1010	972	0.00	64.30	0.00	0.00
3	A_2u	3139	3020	0.00	0.00	0.00	0.00
4	A_2u	1040	1001	0.00	0.00	0.00	0.00
5	E_g	1115	1072	0.00	1.85	0.75	0.86
5	E_g	1115	1072	0.00	1.85	0.75	0.86
6	E_g	926	891	0.00	38.31	0.75	0.86
6	E_g	926	891	0.00	38.31	0.75	0.86
7	E_u	1214	1167	0.00	0.00	0.00	0.00
7	E_u	1214	1167	0.00	0.00	0.00	0.00
8	E_u	626	602	0.00	0.00	0.00	0.00
8	E_u	626	602	0.00	0.00	0.00	0.00
9	T_1g	1181	1136	0.00	0.00	0.00	0.00
9	T_1g	1181	1136	0.00	0.00	0.00	0.00
9	T_1g	1181	1136	0.00	0.00	0.00	0.00
10	T_1u	3158	3038	124.03	0.00	0.00	0.00
10	T_1u	3158	3038	124.03	0.00	0.00	0.00
10	T_1u	3158	3038	124.03	0.00	0.00	0.00
11	T_1u	1270	1222	5.15	0.00	0.00	0.00
11	T_1u	1270	1222	5.15	0.00	0.00	0.00
11	T_1u	1270	1222	5.15	0.00	0.00	0.00
12	T_1u	862	830	10.41	0.00	0.00	0.00
12	T_1u	862	830	10.41	0.00	0.00	0.00
12	T_1u	862	830	10.41	0.00	0.00	0.00
13	T_2g	3148	3029	0.00	221.86	0.75	0.86
13	T_2g	3148	3029	0.00	221.86	0.75	0.86
13	T_2g	3148	3029	0.00	221.86	0.75	0.86
14	T_2g	1226	1179	0.00	13.19	0.75	0.86
14	T_2g	1226	1179	0.00	13.19	0.75	0.86
14	T_2g	1226	1179	0.00	13.19	0.75	0.86
15	T_2g	836	804	0.00	8.75	0.75	0.86
15	T_2g	836	804	0.00	8.75	0.75	0.86
15	T_2g	836	804	0.00	8.75	0.75	0.86
16	T_2g	692	665	0.00	1.22	0.75	0.86
16	T_2g	692	665	0.00	1.22	0.75	0.86
16	T_2g	692	665	0.00	1.22	0.75	0.86
17	T_2u	1073	1032	0.00	0.00	0.00	0.00
17	T_2u	1073	1032	0.00	0.00	0.00	0.00
17	T_2u	1073	1032	0.00	0.00	0.00	0.00
18	T_2u	846	814	0.00	0.00	0.00	0.00
18	T_2u	846	814	0.00	0.00	0.00	0.00
18	T_2u	846	814	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29503.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 28382.3 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 B3LYP/6-31G

A	B	C
0.11000	0.11000	0.11000

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	0.793	0.793	0.793
C2	-0.793	0.793	0.793
C3	0.793	0.793	-0.793
C4	-0.793	0.793	-0.793
C5	0.793	-0.793	0.793
C6	-0.793	-0.793	0.793
C7	0.793	-0.793	-0.793
C8	-0.793	-0.793	-0.793
H9	1.421	1.421	1.421
H10	-1.421	1.421	1.421
H11	1.421	1.421	-1.421
H12	-1.421	1.421	-1.421
H13	1.421	-1.421	1.421
H14	-1.421	-1.421	1.421
H15	1.421	-1.421	-1.421
H16	-1.421	-1.421	-1.421

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5855	1.5855	2.2423	1.5855	2.2423	2.2423	2.7462	1.0889	2.3860	2.3860	3.1938	2.3860	3.1938	3.1938	3.8351
C2	1.5855		2.2423	1.5855	2.2423	1.5855	2.7462	2.2423	2.3860	1.0889	3.1938	2.3860	3.1938	2.3860	3.8351	3.1938
C3	1.5855	2.2423		1.5855	2.2423	2.7462	1.5855	2.2423	2.3860	3.1938	1.0889	2.3860	3.1938	3.8351	2.3860	3.1938
C4	2.2423	1.5855	1.5855		2.7462	2.2423	2.2423	1.5855	3.1938	2.3860	2.3860	1.0889	3.8351	3.1938	3.1938	2.3860
C5	1.5855	2.2423	2.2423	2.7462		1.5855	1.5855	2.2423	2.3860	3.1938	3.1938	3.8351	1.0889	2.3860	2.3860	3.1938
C6	2.2423	1.5855	2.7462	2.2423	1.5855		2.2423	1.5855	3.1938	2.3860	3.8351	3.1938	2.3860	1.0889	3.1938	2.3860
C7	2.2423	2.7462	1.5855	2.2423	1.5855	2.2423		1.5855	3.1938	3.8351	2.3860	3.1938	2.3860	3.1938	1.0889	2.3860
C8	2.7462	2.2423	2.2423	1.5855	2.2423	1.5855	1.5855		3.8351	3.1938	3.1938	2.3860	3.1938	2.3860	2.3860	1.0889
H9	1.0889	2.3860	2.3860	3.1938	2.3860	3.1938	3.1938	3.8351		2.8428	2.8428	4.0204	2.8428	4.0204	4.0204	4.9240
H10	2.3860	1.0889	3.1938	2.3860	3.1938	2.3860	3.8351	3.1938	2.8428		4.0204	2.8428	4.0204	2.8428	4.9240	4.0204
H11	2.3860	3.1938	1.0889	2.3860	3.1938	3.8351	2.3860	3.1938	2.8428	4.0204		2.8428	4.0204	4.9240	2.8428	4.0204
H12	3.1938	2.3860	2.3860	1.0889	3.8351	3.1938	3.1938	2.3860	4.0204	2.8428	2.8428		4.9240	4.0204	4.0204	2.8428
H13	2.3860	3.1938	3.1938	3.8351	1.0889	2.3860	2.3860	3.1938	2.8428	4.0204	4.0204	4.9240		2.8428	2.8428	4.0204
H14	3.1938	2.3860	3.8351	3.1938	2.3860	1.0889	3.1938	2.3860	4.0204	2.8428	4.9240	4.0204	2.8428		4.0204	2.8428
H15	3.1938	3.8351	2.3860	3.1938	2.3860	3.1938	1.0889	2.3860	4.0204	4.9240	2.8428	4.0204	2.8428	4.0204		2.8428
H16	3.8351	3.1938	3.1938	2.3860	3.1938	2.3860	2.3860	1.0889	4.9240	4.0204	4.0204	2.8428	4.0204	2.8428	2.8428

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	-0.115
2	C	-0.115
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	C	-0.115
8	C	-0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.115

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	-46.413	0.000	0.000
y	0.000	-46.413	0.000
z	0.000	0.000	-46.413

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	9.789	0.000	0.000
y	0.000	9.789	0.000
z	0.000	0.000	9.789

<r²> (average value of r²) Å²

<r²>	167.978
(<r²>)^1/2	12.961

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)