CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.727154
Energy at 298.15K	-49.737163
HF Energy	-49.727154
Nuclear repulsion energy	181.853143

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/CEP-121G

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	3120	3041	0.00	626.86	0.00	0.00
2	A_1g	993	968	0.00	88.93	0.00	0.00
3	A_2u	3071	2992	0.00	0.00	0.00	0.00
4	A_2u	1052	1025	0.00	0.00	0.00	0.00
5	E_g	1101	1073	0.00	0.01	0.75	0.86
5	E_g	1101	1073	0.00	0.01	0.75	0.86
6	E_g	913	890	0.00	40.67	0.75	0.86
6	E_g	913	890	0.00	40.67	0.75	0.86
7	E_u	1186	1156	0.00	0.00	0.00	0.00
7	E_u	1186	1156	0.00	0.00	0.00	0.00
8	E_u	621	605	0.00	0.00	0.00	0.00
8	E_u	621	605	0.00	0.00	0.00	0.00
9	T_1g	1159	1130	0.00	0.00	0.00	0.00
9	T_1g	1159	1130	0.00	0.00	0.00	0.00
9	T_1g	1159	1130	0.00	0.00	0.00	0.00
10	T_1u	3092	3013	194.40	0.00	0.00	0.00
10	T_1u	3092	3013	194.40	0.00	0.00	0.00
10	T_1u	3092	3013	194.40	0.00	0.00	0.00
11	T_1u	1249	1217	6.05	0.00	0.00	0.00
11	T_1u	1249	1217	6.05	0.00	0.00	0.00
11	T_1u	1249	1217	6.05	0.00	0.00	0.00
12	T_1u	849	827	15.69	0.00	0.00	0.00
12	T_1u	849	827	15.69	0.00	0.00	0.00
12	T_1u	849	827	15.69	0.00	0.00	0.00
13	T_2g	3081	3003	0.00	269.30	0.75	0.86
13	T_2g	3081	3003	0.00	269.30	0.75	0.86
13	T_2g	3081	3003	0.00	269.30	0.75	0.86
14	T_2g	1211	1180	0.00	10.53	0.75	0.86
14	T_2g	1211	1180	0.00	10.53	0.75	0.86
14	T_2g	1211	1180	0.00	10.53	0.75	0.86
15	T_2g	822	801	0.00	7.14	0.75	0.86
15	T_2g	822	801	0.00	7.14	0.75	0.86
15	T_2g	822	801	0.00	7.14	0.75	0.86
16	T_2g	692	674	0.00	1.60	0.75	0.86
16	T_2g	692	674	0.00	1.60	0.75	0.86
16	T_2g	692	674	0.00	1.60	0.75	0.86
17	T_2u	1062	1035	0.00	0.00	0.00	0.00
17	T_2u	1062	1035	0.00	0.00	0.00	0.00
17	T_2u	1062	1035	0.00	0.00	0.00	0.00
18	T_2u	831	810	0.00	0.00	0.00	0.00
18	T_2u	831	810	0.00	0.00	0.00	0.00
18	T_2u	831	810	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29010.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 28270.5 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 B3LYP/CEP-121G

A	B	C
0.10839	0.10839	0.10839

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.799	0.799
C2	-0.799	0.799	0.799
C3	0.799	0.799	-0.799
C4	-0.799	0.799	-0.799
C5	0.799	-0.799	0.799
C6	-0.799	-0.799	0.799
C7	0.799	-0.799	-0.799
C8	-0.799	-0.799	-0.799
H9	1.430	1.430	1.430
H10	-1.430	1.430	1.430
H11	1.430	1.430	-1.430
H12	-1.430	1.430	-1.430
H13	1.430	-1.430	1.430
H14	-1.430	-1.430	1.430
H15	1.430	-1.430	-1.430
H16	-1.430	-1.430	-1.430

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5980	1.5980	2.2599	1.5980	2.2599	2.2599	2.7678	1.0923	2.4004	2.4004	3.2142	2.4004	3.2142	3.2142	3.8601
C2	1.5980		2.2599	1.5980	2.2599	1.5980	2.7678	2.2599	2.4004	1.0923	3.2142	2.4004	3.2142	2.4004	3.8601	3.2142
C3	1.5980	2.2599		1.5980	2.2599	2.7678	1.5980	2.2599	2.4004	3.2142	1.0923	2.4004	3.2142	3.8601	2.4004	3.2142
C4	2.2599	1.5980	1.5980		2.7678	2.2599	2.2599	1.5980	3.2142	2.4004	2.4004	1.0923	3.8601	3.2142	3.2142	2.4004
C5	1.5980	2.2599	2.2599	2.7678		1.5980	1.5980	2.2599	2.4004	3.2142	3.2142	3.8601	1.0923	2.4004	2.4004	3.2142
C6	2.2599	1.5980	2.7678	2.2599	1.5980		2.2599	1.5980	3.2142	2.4004	3.8601	3.2142	2.4004	1.0923	3.2142	2.4004
C7	2.2599	2.7678	1.5980	2.2599	1.5980	2.2599		1.5980	3.2142	3.8601	2.4004	3.2142	2.4004	3.2142	1.0923	2.4004
C8	2.7678	2.2599	2.2599	1.5980	2.2599	1.5980	1.5980		3.8601	3.2142	3.2142	2.4004	3.2142	2.4004	2.4004	1.0923
H9	1.0923	2.4004	2.4004	3.2142	2.4004	3.2142	3.2142	3.8601		2.8592	2.8592	4.0436	2.8592	4.0436	4.0436	4.9523
H10	2.4004	1.0923	3.2142	2.4004	3.2142	2.4004	3.8601	3.2142	2.8592		4.0436	2.8592	4.0436	2.8592	4.9523	4.0436
H11	2.4004	3.2142	1.0923	2.4004	3.2142	3.8601	2.4004	3.2142	2.8592	4.0436		2.8592	4.0436	4.9523	2.8592	4.0436
H12	3.2142	2.4004	2.4004	1.0923	3.8601	3.2142	3.2142	2.4004	4.0436	2.8592	2.8592		4.9523	4.0436	4.0436	2.8592
H13	2.4004	3.2142	3.2142	3.8601	1.0923	2.4004	2.4004	3.2142	2.8592	4.0436	4.0436	4.9523		2.8592	2.8592	4.0436
H14	3.2142	2.4004	3.8601	3.2142	2.4004	1.0923	3.2142	2.4004	4.0436	2.8592	4.9523	4.0436	2.8592		4.0436	2.8592
H15	3.2142	3.8601	2.4004	3.2142	2.4004	3.2142	1.0923	2.4004	4.0436	4.9523	2.8592	4.0436	2.8592	4.0436		2.8592
H16	3.8601	3.2142	3.2142	2.4004	3.2142	2.4004	2.4004	1.0923	4.9523	4.0436	4.0436	2.8592	4.0436	2.8592	2.8592

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/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	C	-0.186
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	C	-0.186
8	C	-0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.186
14	H	0.186
15	H	0.186
16	H	0.186

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	-47.056	0.000	0.000
y	0.000	-47.056	0.000
z	0.000	0.000	-47.056

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	10.850	0.000	0.000
y	0.000	10.850	0.000
z	0.000	0.000	10.850

<r²> (average value of r²) Å²

<r²>	139.728
(<r²>)^1/2	11.821

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₈ (cubane)