CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-309.309918
Energy at 298.15K	-309.319679
HF Energy	-309.309918
Nuclear repulsion energy	363.759534

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 BLYP/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	3055	3031	0.00	581.68	0.00	0.00
2	A_1g	979	971	0.00	49.43	0.00	0.00
3	A_2u	3020	2997	0.00	0.00	0.00	0.00
4	A_2u	1009	1001	0.00	0.00	0.00	0.00
5	E_g	1071	1063	0.00	4.56	0.75	0.86
5	E_g	1071	1063	0.00	4.56	0.75	0.86
6	E_g	888	881	0.00	41.23	0.75	0.86
6	E_g	888	881	0.00	41.23	0.75	0.86
7	E_u	1155	1146	0.00	0.00	0.00	0.00
7	E_u	1155	1146	0.00	0.00	0.00	0.00
8	E_u	604	600	0.00	0.00	0.00	0.00
8	E_u	604	600	0.00	0.00	0.00	0.00
9	T_1g	1123	1114	0.00	0.00	0.00	0.00
9	T_1g	1123	1114	0.00	0.00	0.00	0.00
9	T_1g	1123	1114	0.00	0.00	0.00	0.00
10	T_1u	3036	3013	157.15	0.00	0.00	0.00
10	T_1u	3036	3013	157.15	0.00	0.00	0.00
10	T_1u	3036	3013	157.15	0.00	0.00	0.00
11	T_1u	1234	1224	1.04	0.00	0.00	0.00
11	T_1u	1234	1224	1.04	0.00	0.00	0.00
11	T_1u	1234	1224	1.04	0.00	0.00	0.00
12	T_1u	835	829	4.45	0.00	0.00	0.00
12	T_1u	835	829	4.45	0.00	0.00	0.00
12	T_1u	835	829	4.45	0.00	0.00	0.00
13	T_2g	3030	3007	0.00	258.58	0.75	0.86
13	T_2g	3030	3007	0.00	258.58	0.75	0.86
13	T_2g	3030	3007	0.00	258.58	0.75	0.86
14	T_2g	1188	1179	0.00	14.79	0.75	0.86
14	T_2g	1188	1179	0.00	14.79	0.75	0.86
14	T_2g	1188	1179	0.00	14.79	0.75	0.86
15	T_2g	810	804	0.00	7.75	0.75	0.86
15	T_2g	810	804	0.00	7.75	0.75	0.86
15	T_2g	810	804	0.00	7.75	0.75	0.86
16	T_2g	663	658	0.00	0.76	0.75	0.86
16	T_2g	663	658	0.00	0.76	0.75	0.86
16	T_2g	663	658	0.00	0.76	0.75	0.86
17	T_2u	1029	1021	0.00	0.00	0.00	0.00
17	T_2u	1029	1021	0.00	0.00	0.00	0.00
17	T_2u	1029	1021	0.00	0.00	0.00	0.00
18	T_2u	813	807	0.00	0.00	0.00	0.00
18	T_2u	813	807	0.00	0.00	0.00	0.00
18	T_2u	813	807	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28390.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 28171.3 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 BLYP/6-31G**

A	B	C
0.11001	0.11001	0.11001

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

Geometric Data calculated at BLYP/6-31G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.792	0.792
C2	-0.792	0.792	0.792
C3	0.792	0.792	-0.792
C4	-0.792	0.792	-0.792
C5	0.792	-0.792	0.792
C6	-0.792	-0.792	0.792
C7	0.792	-0.792	-0.792
C8	-0.792	-0.792	-0.792
H9	1.426	1.426	1.426
H10	-1.426	1.426	1.426
H11	1.426	1.426	-1.426
H12	-1.426	1.426	-1.426
H13	1.426	-1.426	1.426
H14	-1.426	-1.426	1.426
H15	1.426	-1.426	-1.426
H16	-1.426	-1.426	-1.426

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5841	1.5841	2.2402	1.5841	2.2402	2.2402	2.7437	1.0984	2.3926	2.3926	3.2005	2.3926	3.2005	3.2005	3.8420
C2	1.5841		2.2402	1.5841	2.2402	1.5841	2.7437	2.2402	2.3926	1.0984	3.2005	2.3926	3.2005	2.3926	3.8420	3.2005
C3	1.5841	2.2402		1.5841	2.2402	2.7437	1.5841	2.2402	2.3926	3.2005	1.0984	2.3926	3.2005	3.8420	2.3926	3.2005
C4	2.2402	1.5841	1.5841		2.7437	2.2402	2.2402	1.5841	3.2005	2.3926	2.3926	1.0984	3.8420	3.2005	3.2005	2.3926
C5	1.5841	2.2402	2.2402	2.7437		1.5841	1.5841	2.2402	2.3926	3.2005	3.2005	3.8420	1.0984	2.3926	2.3926	3.2005
C6	2.2402	1.5841	2.7437	2.2402	1.5841		2.2402	1.5841	3.2005	2.3926	3.8420	3.2005	2.3926	1.0984	3.2005	2.3926
C7	2.2402	2.7437	1.5841	2.2402	1.5841	2.2402		1.5841	3.2005	3.8420	2.3926	3.2005	2.3926	3.2005	1.0984	2.3926
C8	2.7437	2.2402	2.2402	1.5841	2.2402	1.5841	1.5841		3.8420	3.2005	3.2005	2.3926	3.2005	2.3926	2.3926	1.0984
H9	1.0984	2.3926	2.3926	3.2005	2.3926	3.2005	3.2005	3.8420		2.8523	2.8523	4.0338	2.8523	4.0338	4.0338	4.9404
H10	2.3926	1.0984	3.2005	2.3926	3.2005	2.3926	3.8420	3.2005	2.8523		4.0338	2.8523	4.0338	2.8523	4.9404	4.0338
H11	2.3926	3.2005	1.0984	2.3926	3.2005	3.8420	2.3926	3.2005	2.8523	4.0338		2.8523	4.0338	4.9404	2.8523	4.0338
H12	3.2005	2.3926	2.3926	1.0984	3.8420	3.2005	3.2005	2.3926	4.0338	2.8523	2.8523		4.9404	4.0338	4.0338	2.8523
H13	2.3926	3.2005	3.2005	3.8420	1.0984	2.3926	2.3926	3.2005	2.8523	4.0338	4.0338	4.9404		2.8523	2.8523	4.0338
H14	3.2005	2.3926	3.8420	3.2005	2.3926	1.0984	3.2005	2.3926	4.0338	2.8523	4.9404	4.0338	2.8523		4.0338	2.8523
H15	3.2005	3.8420	2.3926	3.2005	2.3926	3.2005	1.0984	2.3926	4.0338	4.9404	2.8523	4.0338	2.8523	4.0338		2.8523
H16	3.8420	3.2005	3.2005	2.3926	3.2005	2.3926	2.3926	1.0984	4.9404	4.0338	4.0338	2.8523	4.0338	2.8523	2.8523

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 BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	-0.038
3	C	-0.038
4	C	-0.038
5	C	-0.038
6	C	-0.038
7	C	-0.038
8	C	-0.038
9	H	0.038
10	H	0.038
11	H	0.038
12	H	0.038
13	H	0.038
14	H	0.038
15	H	0.038
16	H	0.038

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	-46.531	0.000	0.000
y	0.000	-46.531	0.000
z	0.000	0.000	-46.531

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	10.299	0.000	0.000
y	0.000	10.299	0.000
z	0.000	0.000	10.299

<r²> (average value of r²) Å²

<r²>	168.210
(<r²>)^1/2	12.970

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: BLYP/6-31G**

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)