CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-309.551344
Energy at 298.15K	-309.561347
HF Energy	-309.551344
Nuclear repulsion energy	367.145925

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 B3LYPultrafine/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	3132	3017	0.00	676.56	0.00	0.00
2	A_1g	1015	978	0.00	64.78	0.00	0.00
3	A_2u	3097	2983	0.00	0.00	0.00	0.00
4	A_2u	1042	1004	0.00	0.00	0.00	0.00
5	E_g	1114	1073	0.00	0.01	0.75	0.86
5	E_g	1114	1073	0.00	0.01	0.75	0.86
6	E_g	913	879	0.00	29.77	0.75	0.86
6	E_g	913	879	0.00	29.77	0.75	0.86
7	E_u	1185	1142	0.00	0.00	0.00	0.00
7	E_u	1185	1142	0.00	0.00	0.00	0.00
8	E_u	620	598	0.00	0.00	0.00	0.00
8	E_u	620	598	0.00	0.00	0.00	0.00
9	T_1g	1167	1124	0.00	0.00	0.00	0.00
9	T_1g	1167	1124	0.00	0.00	0.00	0.00
9	T_1g	1167	1124	0.00	0.00	0.00	0.00
10	T_1u	3114	3000	132.36	0.00	0.00	0.00
10	T_1u	3114	3000	132.36	0.00	0.00	0.00
10	T_1u	3114	3000	132.36	0.00	0.00	0.00
11	T_1u	1268	1222	5.51	0.00	0.00	0.00
11	T_1u	1268	1222	5.51	0.00	0.00	0.00
11	T_1u	1268	1222	5.51	0.00	0.00	0.00
12	T_1u	862	830	10.86	0.00	0.00	0.00
12	T_1u	862	830	10.86	0.00	0.00	0.00
12	T_1u	862	830	10.86	0.00	0.00	0.00
13	T_2g	3106	2993	0.00	252.10	0.75	0.86
13	T_2g	3106	2993	0.00	252.10	0.75	0.86
13	T_2g	3106	2993	0.00	252.10	0.75	0.86
14	T_2g	1220	1175	0.00	6.48	0.75	0.86
14	T_2g	1220	1175	0.00	6.48	0.75	0.86
14	T_2g	1220	1175	0.00	6.48	0.75	0.86
15	T_2g	837	806	0.00	4.83	0.75	0.86
15	T_2g	837	806	0.00	4.83	0.75	0.86
15	T_2g	837	806	0.00	4.83	0.75	0.86
16	T_2g	675	650	0.00	1.73	0.75	0.86
16	T_2g	675	650	0.00	1.73	0.75	0.86
16	T_2g	675	650	0.00	1.73	0.75	0.86
17	T_2u	1067	1028	0.00	0.00	0.00	0.00
17	T_2u	1067	1028	0.00	0.00	0.00	0.00
17	T_2u	1067	1028	0.00	0.00	0.00	0.00
18	T_2u	837	806	0.00	0.00	0.00	0.00
18	T_2u	837	806	0.00	0.00	0.00	0.00
18	T_2u	837	806	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29203.7 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 28134.8 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 B3LYPultrafine/TZVP

A	B	C
0.11206	0.11206	0.11206

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

Geometric Data calculated at B3LYPultrafine/TZVP

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	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5696	1.5696	2.2197	1.5696	2.2197	2.2197	2.7186	1.0876	2.3702	2.3702	3.1706	2.3702	3.1706	3.1706	3.8062
C2	1.5696		2.2197	1.5696	2.2197	1.5696	2.7186	2.2197	2.3702	1.0876	3.1706	2.3702	3.1706	2.3702	3.8062	3.1706
C3	1.5696	2.2197		1.5696	2.2197	2.7186	1.5696	2.2197	2.3702	3.1706	1.0876	2.3702	3.1706	3.8062	2.3702	3.1706
C4	2.2197	1.5696	1.5696		2.7186	2.2197	2.2197	1.5696	3.1706	2.3702	2.3702	1.0876	3.8062	3.1706	3.1706	2.3702
C5	1.5696	2.2197	2.2197	2.7186		1.5696	1.5696	2.2197	2.3702	3.1706	3.1706	3.8062	1.0876	2.3702	2.3702	3.1706
C6	2.2197	1.5696	2.7186	2.2197	1.5696		2.2197	1.5696	3.1706	2.3702	3.8062	3.1706	2.3702	1.0876	3.1706	2.3702
C7	2.2197	2.7186	1.5696	2.2197	1.5696	2.2197		1.5696	3.1706	3.8062	2.3702	3.1706	2.3702	3.1706	1.0876	2.3702
C8	2.7186	2.2197	2.2197	1.5696	2.2197	1.5696	1.5696		3.8062	3.1706	3.1706	2.3702	3.1706	2.3702	2.3702	1.0876
H9	1.0876	2.3702	2.3702	3.1706	2.3702	3.1706	3.1706	3.8062		2.8255	2.8255	3.9958	2.8255	3.9958	3.9958	4.8938
H10	2.3702	1.0876	3.1706	2.3702	3.1706	2.3702	3.8062	3.1706	2.8255		3.9958	2.8255	3.9958	2.8255	4.8938	3.9958
H11	2.3702	3.1706	1.0876	2.3702	3.1706	3.8062	2.3702	3.1706	2.8255	3.9958		2.8255	3.9958	4.8938	2.8255	3.9958
H12	3.1706	2.3702	2.3702	1.0876	3.8062	3.1706	3.1706	2.3702	3.9958	2.8255	2.8255		4.8938	3.9958	3.9958	2.8255
H13	2.3702	3.1706	3.1706	3.8062	1.0876	2.3702	2.3702	3.1706	2.8255	3.9958	3.9958	4.8938		2.8255	2.8255	3.9958
H14	3.1706	2.3702	3.8062	3.1706	2.3702	1.0876	3.1706	2.3702	3.9958	2.8255	4.8938	3.9958	2.8255		3.9958	2.8255
H15	3.1706	3.8062	2.3702	3.1706	2.3702	3.1706	1.0876	2.3702	3.9958	4.8938	2.8255	3.9958	2.8255	3.9958		2.8255
H16	3.8062	3.1706	3.1706	2.3702	3.1706	2.3702	2.3702	1.0876	4.8938	3.9958	3.9958	2.8255	3.9958	2.8255	2.8255

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 B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	-0.134
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	C	-0.134
8	C	-0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134

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	-47.098	0.000	0.000
y	0.000	-47.098	0.000
z	0.000	0.000	-47.098

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	10.932	0.000	0.000
y	0.000	10.932	0.000
z	0.000	0.000	10.932

<r²> (average value of r²) Å²

<r²>	166.005
(<r²>)^1/2	12.884

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)