CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-307.425967
Energy at 298.15K	-307.436484
HF Energy	-307.425967
Nuclear repulsion energy	368.687208

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-pVDZ

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	3280	2991	0.00	638.13	0.00	0.00
2	A_1g	1085	989	0.00	92.80	0.00	0.00
3	A_2u	3238	2953	0.00	0.00	0.00	0.00
4	A_2u	1144	1044	0.00	0.00	0.00	0.00
5	E_g	1226	1118	0.00	1.42	0.75	0.86
5	E_g	1226	1118	0.00	1.42	0.75	0.86
6	E_g	972	887	0.00	24.09	0.75	0.86
6	E_g	972	887	0.00	24.09	0.75	0.86
7	E_u	1272	1160	0.00	0.00	0.00	0.00
7	E_u	1272	1160	0.00	0.00	0.00	0.00
8	E_u	676	616	0.00	0.00	0.00	0.00
8	E_u	676	616	0.00	0.00	0.00	0.00
9	T_1g	1258	1147	0.00	0.00	0.75	0.86
9	T_1g	1258	1147	0.00	0.00	0.75	0.86
9	T_1g	1258	1147	0.00	0.00	0.75	0.86
10	T_1u	3259	2972	156.32	0.00	0.00	0.00
10	T_1u	3259	2972	156.32	0.00	0.00	0.00
10	T_1u	3259	2972	156.32	0.00	0.00	0.00
11	T_1u	1386	1264	1.58	0.00	0.00	0.00
11	T_1u	1386	1264	1.58	0.00	0.00	0.00
11	T_1u	1386	1264	1.58	0.00	0.00	0.00
12	T_1u	926	845	11.49	0.00	0.00	0.00
12	T_1u	926	845	11.49	0.00	0.00	0.00
12	T_1u	926	845	11.49	0.00	0.00	0.00
13	T_2g	3248	2962	0.00	229.14	0.75	0.86
13	T_2g	3248	2962	0.00	229.15	0.75	0.86
13	T_2g	3248	2962	0.00	229.14	0.75	0.86
14	T_2g	1355	1236	0.00	4.57	0.75	0.86
14	T_2g	1355	1236	0.00	4.57	0.75	0.86
14	T_2g	1355	1236	0.00	4.57	0.75	0.86
15	T_2g	910	830	0.00	2.65	0.75	0.86
15	T_2g	910	830	0.00	2.65	0.75	0.86
15	T_2g	910	830	0.00	2.65	0.75	0.86
16	T_2g	730	665	0.00	0.31	0.75	0.86
16	T_2g	730	665	0.00	0.31	0.75	0.86
16	T_2g	730	665	0.00	0.31	0.75	0.86
17	T_2u	1192	1087	0.00	0.00	0.00	0.00
17	T_2u	1192	1087	0.00	0.00	0.00	0.00
17	T_2u	1192	1087	0.00	0.00	0.00	0.00
18	T_2u	898	819	0.00	0.00	0.00	0.00
18	T_2u	898	819	0.00	0.00	0.00	0.00
18	T_2u	898	819	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31259.6 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 28508.7 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-pVDZ

A	B	C
0.11302	0.11302	0.11302

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.408	1.408	1.408
H10	-1.408	1.408	1.408
H11	1.408	1.408	-1.408
H12	-1.408	1.408	-1.408
H13	1.408	-1.408	1.408
H14	-1.408	-1.408	1.408
H15	1.408	-1.408	-1.408
H16	-1.408	-1.408	-1.408

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5625	1.5625	2.2098	1.5625	2.2098	2.2098	2.7064	1.0854	2.3617	2.3617	3.1587	2.3617	3.1587	3.1587	3.7917
C2	1.5625		2.2098	1.5625	2.2098	1.5625	2.7064	2.2098	2.3617	1.0854	3.1587	2.3617	3.1587	2.3617	3.7917	3.1587
C3	1.5625	2.2098		1.5625	2.2098	2.7064	1.5625	2.2098	2.3617	3.1587	1.0854	2.3617	3.1587	3.7917	2.3617	3.1587
C4	2.2098	1.5625	1.5625		2.7064	2.2098	2.2098	1.5625	3.1587	2.3617	2.3617	1.0854	3.7917	3.1587	3.1587	2.3617
C5	1.5625	2.2098	2.2098	2.7064		1.5625	1.5625	2.2098	2.3617	3.1587	3.1587	3.7917	1.0854	2.3617	2.3617	3.1587
C6	2.2098	1.5625	2.7064	2.2098	1.5625		2.2098	1.5625	3.1587	2.3617	3.7917	3.1587	2.3617	1.0854	3.1587	2.3617
C7	2.2098	2.7064	1.5625	2.2098	1.5625	2.2098		1.5625	3.1587	3.7917	2.3617	3.1587	2.3617	3.1587	1.0854	2.3617
C8	2.7064	2.2098	2.2098	1.5625	2.2098	1.5625	1.5625		3.7917	3.1587	3.1587	2.3617	3.1587	2.3617	2.3617	1.0854
H9	1.0854	2.3617	2.3617	3.1587	2.3617	3.1587	3.1587	3.7917		2.8158	2.8158	3.9821	2.8158	3.9821	3.9821	4.8771
H10	2.3617	1.0854	3.1587	2.3617	3.1587	2.3617	3.7917	3.1587	2.8158		3.9821	2.8158	3.9821	2.8158	4.8771	3.9821
H11	2.3617	3.1587	1.0854	2.3617	3.1587	3.7917	2.3617	3.1587	2.8158	3.9821		2.8158	3.9821	4.8771	2.8158	3.9821
H12	3.1587	2.3617	2.3617	1.0854	3.7917	3.1587	3.1587	2.3617	3.9821	2.8158	2.8158		4.8771	3.9821	3.9821	2.8158
H13	2.3617	3.1587	3.1587	3.7917	1.0854	2.3617	2.3617	3.1587	2.8158	3.9821	3.9821	4.8771		2.8158	2.8158	3.9821
H14	3.1587	2.3617	3.7917	3.1587	2.3617	1.0854	3.1587	2.3617	3.9821	2.8158	4.8771	3.9821	2.8158		3.9821	2.8158
H15	3.1587	3.7917	2.3617	3.1587	2.3617	3.1587	1.0854	2.3617	3.9821	4.8771	2.8158	3.9821	2.8158	3.9821		2.8158
H16	3.7917	3.1587	3.1587	2.3617	3.1587	2.3617	2.3617	1.0854	4.8771	3.9821	3.9821	2.8158	3.9821	2.8158	2.8158

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-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.340
2	C	0.340
3	C	0.340
4	C	0.340
5	C	0.340
6	C	0.340
7	C	0.340
8	C	0.340
9	H	-0.340
10	H	-0.340
11	H	-0.340
12	H	-0.340
13	H	-0.340
14	H	-0.340
15	H	-0.340
16	H	-0.340

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	-47.136	0.000	0.000
y	0.000	-47.136	0.000
z	0.000	0.000	-47.136

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	10.854	0.000	0.000
y	0.000	10.854	0.000
z	0.000	0.000	10.854

<r²> (average value of r²) Å²

<r²>	164.907
(<r²>)^1/2	12.842

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)