CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-307.504008
Energy at 298.15K	-307.514550
HF Energy	-307.504008
Nuclear repulsion energy	370.126318

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 HF/cc-pVQZ

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	3276	2976	0.00	614.67	0.00	0.00
2	A_1g	1084	984	0.00	80.16	0.00	0.00
3	A_2u	3235	2939	0.00	0.00	0.00	0.00
4	A_2u	1146	1041	0.00	0.00	0.00	0.00
5	E_g	1229	1117	0.00	0.98	0.75	0.86
5	E_g	1229	1117	0.00	0.98	0.75	0.86
6	E_g	979	889	0.00	24.95	0.75	0.86
6	E_g	979	889	0.00	24.95	0.75	0.86
7	E_u	1300	1181	0.00	0.00	0.00	0.00
7	E_u	1300	1181	0.00	0.00	0.00	0.00
8	E_u	684	621	0.00	0.00	0.00	0.00
8	E_u	684	621	0.00	0.00	0.00	0.00
9	T_1g	1280	1163	0.00	0.00	0.00	0.00
9	T_1g	1280	1163	0.00	0.00	0.00	0.00
9	T_1g	1280	1163	0.00	0.00	0.00	0.00
10	T_1u	3255	2957	152.05	0.00	0.00	0.00
10	T_1u	3255	2957	152.05	0.00	0.00	0.00
10	T_1u	3255	2957	152.05	0.00	0.00	0.00
11	T_1u	1397	1269	1.88	0.00	0.00	0.00
11	T_1u	1397	1269	1.88	0.00	0.00	0.00
11	T_1u	1397	1269	1.88	0.00	0.00	0.00
12	T_1u	930	845	11.23	0.00	0.00	0.00
12	T_1u	930	845	11.23	0.00	0.00	0.00
12	T_1u	930	845	11.23	0.00	0.00	0.00
13	T_2g	3246	2948	0.00	223.62	0.75	0.86
13	T_2g	3246	2948	0.00	223.62	0.75	0.86
13	T_2g	3246	2948	0.00	223.62	0.75	0.86
14	T_2g	1364	1239	0.00	6.49	0.75	0.86
14	T_2g	1364	1239	0.00	6.49	0.75	0.86
14	T_2g	1364	1239	0.00	6.49	0.75	0.86
15	T_2g	916	832	0.00	3.03	0.75	0.86
15	T_2g	916	832	0.00	3.03	0.75	0.86
15	T_2g	916	832	0.00	3.03	0.75	0.86
16	T_2g	737	670	0.00	0.89	0.75	0.86
16	T_2g	737	670	0.00	0.89	0.75	0.86
16	T_2g	737	670	0.00	0.89	0.75	0.86
17	T_2u	1194	1085	0.00	0.00	0.00	0.00
17	T_2u	1194	1085	0.00	0.00	0.00	0.00
17	T_2u	1194	1085	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31401.1 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 28524.8 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 HF/cc-pVQZ

A	B	C
0.11388	0.11388	0.11388

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	0.779	0.779
C2	-0.779	0.779	0.779
C3	0.779	0.779	-0.779
C4	-0.779	0.779	-0.779
C5	0.779	-0.779	0.779
C6	-0.779	-0.779	0.779
C7	0.779	-0.779	-0.779
C8	-0.779	-0.779	-0.779
H9	1.401	1.401	1.401
H10	-1.401	1.401	1.401
H11	1.401	1.401	-1.401
H12	-1.401	1.401	-1.401
H13	1.401	-1.401	1.401
H14	-1.401	-1.401	1.401
H15	1.401	-1.401	-1.401
H16	-1.401	-1.401	-1.401

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5571	1.5571	2.2021	1.5571	2.2021	2.2021	2.6970	1.0779	2.3505	2.3505	3.1445	2.3505	3.1445	3.1445	3.7750
C2	1.5571		2.2021	1.5571	2.2021	1.5571	2.6970	2.2021	2.3505	1.0779	3.1445	2.3505	3.1445	2.3505	3.7750	3.1445
C3	1.5571	2.2021		1.5571	2.2021	2.6970	1.5571	2.2021	2.3505	3.1445	1.0779	2.3505	3.1445	3.7750	2.3505	3.1445
C4	2.2021	1.5571	1.5571		2.6970	2.2021	2.2021	1.5571	3.1445	2.3505	2.3505	1.0779	3.7750	3.1445	3.1445	2.3505
C5	1.5571	2.2021	2.2021	2.6970		1.5571	1.5571	2.2021	2.3505	3.1445	3.1445	3.7750	1.0779	2.3505	2.3505	3.1445
C6	2.2021	1.5571	2.6970	2.2021	1.5571		2.2021	1.5571	3.1445	2.3505	3.7750	3.1445	2.3505	1.0779	3.1445	2.3505
C7	2.2021	2.6970	1.5571	2.2021	1.5571	2.2021		1.5571	3.1445	3.7750	2.3505	3.1445	2.3505	3.1445	1.0779	2.3505
C8	2.6970	2.2021	2.2021	1.5571	2.2021	1.5571	1.5571		3.7750	3.1445	3.1445	2.3505	3.1445	2.3505	2.3505	1.0779
H9	1.0779	2.3505	2.3505	3.1445	2.3505	3.1445	3.1445	3.7750		2.8018	2.8018	3.9624	2.8018	3.9624	3.9624	4.8529
H10	2.3505	1.0779	3.1445	2.3505	3.1445	2.3505	3.7750	3.1445	2.8018		3.9624	2.8018	3.9624	2.8018	4.8529	3.9624
H11	2.3505	3.1445	1.0779	2.3505	3.1445	3.7750	2.3505	3.1445	2.8018	3.9624		2.8018	3.9624	4.8529	2.8018	3.9624
H12	3.1445	2.3505	2.3505	1.0779	3.7750	3.1445	3.1445	2.3505	3.9624	2.8018	2.8018		4.8529	3.9624	3.9624	2.8018
H13	2.3505	3.1445	3.1445	3.7750	1.0779	2.3505	2.3505	3.1445	2.8018	3.9624	3.9624	4.8529		2.8018	2.8018	3.9624
H14	3.1445	2.3505	3.7750	3.1445	2.3505	1.0779	3.1445	2.3505	3.9624	2.8018	4.8529	3.9624	2.8018		3.9624	2.8018
H15	3.1445	3.7750	2.3505	3.1445	2.3505	3.1445	1.0779	2.3505	3.9624	4.8529	2.8018	3.9624	2.8018	3.9624		2.8018
H16	3.7750	3.1445	3.1445	2.3505	3.1445	2.3505	2.3505	1.0779	4.8529	3.9624	3.9624	2.8018	3.9624	2.8018	2.8018

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 HF/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.207
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	C	-0.207
8	C	-0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.207

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	-46.898	0.000	0.000
y	0.000	-46.898	0.000
z	0.000	0.000	-46.898

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	10.588	0.000	0.000
y	0.000	10.588	0.000
z	0.000	0.000	10.588

<r²> (average value of r²) Å²

<r²>	163.682
(<r²>)^1/2	12.794

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/cc-pVQZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)