CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-307.487695
Energy at 298.15K	-307.498206
HF Energy	-307.487695
Nuclear repulsion energy	370.017979

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/daug-cc-pVTZ

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	3275	2962	0.00	629.82	0.00	0.00
2	A_1g	1084	980	0.00	83.91	0.00	0.00
3	A_2u	3234	2925	0.00	0.00	0.00	0.00
4	A_2u	1144	1035	0.00	0.00	0.00	0.00
5	E_g	1228	1111	0.00	1.13	0.75	0.86
5	E_g	1228	1111	0.00	1.13	0.75	0.86
6	E_g	978	885	0.00	23.03	0.75	0.86
6	E_g	978	885	0.00	23.03	0.75	0.86
7	E_u	1297	1174	0.00	0.00	0.00	0.00
7	E_u	1297	1174	0.00	0.00	0.00	0.00
8	E_u	683	618	0.00	0.00	0.00	0.00
8	E_u	683	618	0.00	0.00	0.00	0.00
9	T_1g	1278	1156	0.00	0.00	0.75	0.86
9	T_1g	1278	1156	0.00	0.00	0.75	0.86
9	T_1g	1278	1156	0.00	0.00	0.75	0.86
10	T_1u	3254	2943	151.76	0.00	0.00	0.00
10	T_1u	3254	2943	151.76	0.00	0.00	0.00
10	T_1u	3254	2943	151.76	0.00	0.00	0.00
11	T_1u	1395	1262	1.85	0.00	0.00	0.00
11	T_1u	1395	1262	1.85	0.00	0.00	0.00
11	T_1u	1395	1262	1.85	0.00	0.00	0.00
12	T_1u	930	841	11.26	0.00	0.00	0.00
12	T_1u	930	841	11.26	0.00	0.00	0.00
12	T_1u	930	841	11.26	0.00	0.00	0.00
13	T_2g	3244	2934	0.00	220.94	0.75	0.86
13	T_2g	3244	2934	0.00	220.94	0.75	0.86
13	T_2g	3244	2934	0.00	220.94	0.75	0.86
14	T_2g	1362	1232	0.00	6.12	0.75	0.86
14	T_2g	1362	1232	0.00	6.12	0.75	0.86
14	T_2g	1362	1232	0.00	6.12	0.75	0.86
15	T_2g	915	828	0.00	2.34	0.75	0.86
15	T_2g	915	828	0.00	2.34	0.75	0.86
15	T_2g	915	828	0.00	2.34	0.75	0.86
16	T_2g	736	666	0.00	0.77	0.75	0.86
16	T_2g	736	666	0.00	0.77	0.75	0.86
16	T_2g	736	666	0.00	0.77	0.75	0.86
17	T_2u	1193	1079	0.00	0.00	0.00	0.00
17	T_2u	1193	1079	0.00	0.00	0.00	0.00
17	T_2u	1193	1079	0.00	0.00	0.00	0.00
18	T_2u	905	819	0.00	0.00	0.00	0.00
18	T_2u	905	819	0.00	0.00	0.00	0.00
18	T_2u	905	819	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31370.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 28377.6 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/daug-cc-pVTZ

A	B	C
0.11381	0.11381	0.11381

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

Geometric Data calculated at HF/daug-cc-pVTZ

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		1.5575	1.5575	2.2027	1.5575	2.2027	2.2027	2.6977	1.0785	2.3513	2.3513	3.1455	2.3513	3.1455	3.1455	3.7762
C2	1.5575		2.2027	1.5575	2.2027	1.5575	2.6977	2.2027	2.3513	1.0785	3.1455	2.3513	3.1455	2.3513	3.7762	3.1455
C3	1.5575	2.2027		1.5575	2.2027	2.6977	1.5575	2.2027	2.3513	3.1455	1.0785	2.3513	3.1455	3.7762	2.3513	3.1455
C4	2.2027	1.5575	1.5575		2.6977	2.2027	2.2027	1.5575	3.1455	2.3513	2.3513	1.0785	3.7762	3.1455	3.1455	2.3513
C5	1.5575	2.2027	2.2027	2.6977		1.5575	1.5575	2.2027	2.3513	3.1455	3.1455	3.7762	1.0785	2.3513	2.3513	3.1455
C6	2.2027	1.5575	2.6977	2.2027	1.5575		2.2027	1.5575	3.1455	2.3513	3.7762	3.1455	2.3513	1.0785	3.1455	2.3513
C7	2.2027	2.6977	1.5575	2.2027	1.5575	2.2027		1.5575	3.1455	3.7762	2.3513	3.1455	2.3513	3.1455	1.0785	2.3513
C8	2.6977	2.2027	2.2027	1.5575	2.2027	1.5575	1.5575		3.7762	3.1455	3.1455	2.3513	3.1455	2.3513	2.3513	1.0785
H9	1.0785	2.3513	2.3513	3.1455	2.3513	3.1455	3.1455	3.7762		2.8029	2.8029	3.9638	2.8029	3.9638	3.9638	4.8547
H10	2.3513	1.0785	3.1455	2.3513	3.1455	2.3513	3.7762	3.1455	2.8029		3.9638	2.8029	3.9638	2.8029	4.8547	3.9638
H11	2.3513	3.1455	1.0785	2.3513	3.1455	3.7762	2.3513	3.1455	2.8029	3.9638		2.8029	3.9638	4.8547	2.8029	3.9638
H12	3.1455	2.3513	2.3513	1.0785	3.7762	3.1455	3.1455	2.3513	3.9638	2.8029	2.8029		4.8547	3.9638	3.9638	2.8029
H13	2.3513	3.1455	3.1455	3.7762	1.0785	2.3513	2.3513	3.1455	2.8029	3.9638	3.9638	4.8547		2.8029	2.8029	3.9638
H14	3.1455	2.3513	3.7762	3.1455	2.3513	1.0785	3.1455	2.3513	3.9638	2.8029	4.8547	3.9638	2.8029		3.9638	2.8029
H15	3.1455	3.7762	2.3513	3.1455	2.3513	3.1455	1.0785	2.3513	3.9638	4.8547	2.8029	3.9638	2.8029	3.9638		2.8029
H16	3.7762	3.1455	3.1455	2.3513	3.1455	2.3513	2.3513	1.0785	4.8547	3.9638	3.9638	2.8029	3.9638	2.8029	2.8029

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/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.627
2	C	-0.627
3	C	-0.627
4	C	-0.627
5	C	-0.627
6	C	-0.627
7	C	-0.627
8	C	-0.627
9	H	0.627
10	H	0.627
11	H	0.627
12	H	0.627
13	H	0.627
14	H	0.627
15	H	0.627
16	H	0.627

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	-46.923	0.000	0.000
y	0.000	-46.923	0.000
z	0.000	0.000	-46.923

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	10.707	0.000	0.000
y	0.000	10.707	0.000
z	0.000	0.000	10.707

<r²> (average value of r²) Å²

<r²>	163.778
(<r²>)^1/2	12.798

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)