CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-307.494077
Energy at 298.15K	-307.504605
HF Energy	-307.494077
Nuclear repulsion energy	370.037622

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/Def2TZVPP

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	3279	2972	0.00	601.12	0.00	0.00
2	A_1g	1084	983	0.00	79.18	0.00	0.00
3	A_2u	3238	2935	0.00	0.00	0.00	0.00
4	A_2u	1144	1037	0.00	0.00	0.00	0.00
5	E_g	1229	1114	0.00	0.98	0.75	0.86
5	E_g	1229	1114	0.00	0.98	0.75	0.86
6	E_g	979	887	0.00	26.65	0.75	0.86
6	E_g	979	887	0.00	26.65	0.75	0.86
7	E_u	1298	1177	0.00	0.00	0.00	0.00
7	E_u	1298	1177	0.00	0.00	0.00	0.00
8	E_u	684	620	0.00	0.00	0.00	0.00
8	E_u	684	620	0.00	0.00	0.00	0.00
9	T_1g	1279	1160	0.00	0.00	0.00	0.00
9	T_1g	1279	1160	0.00	0.00	0.00	0.00
9	T_1g	1279	1160	0.00	0.00	0.00	0.00
10	T_1u	3258	2953	151.50	0.00	0.00	0.00
10	T_1u	3258	2953	151.50	0.00	0.00	0.00
10	T_1u	3258	2953	151.50	0.00	0.00	0.00
11	T_1u	1396	1265	1.90	0.00	0.00	0.00
11	T_1u	1396	1265	1.90	0.00	0.00	0.00
11	T_1u	1396	1265	1.90	0.00	0.00	0.00
12	T_1u	930	843	11.33	0.00	0.00	0.00
12	T_1u	930	843	11.33	0.00	0.00	0.00
12	T_1u	930	843	11.33	0.00	0.00	0.00
13	T_2g	3248	2944	0.00	220.27	0.75	0.86
13	T_2g	3248	2944	0.00	220.27	0.75	0.86
13	T_2g	3248	2944	0.00	220.27	0.75	0.86
14	T_2g	1363	1236	0.00	6.19	0.75	0.86
14	T_2g	1363	1236	0.00	6.19	0.75	0.86
14	T_2g	1363	1236	0.00	6.19	0.75	0.86
15	T_2g	916	830	0.00	3.85	0.75	0.86
15	T_2g	916	830	0.00	3.85	0.75	0.86
15	T_2g	916	830	0.00	3.85	0.75	0.86
16	T_2g	737	668	0.00	1.29	0.75	0.86
16	T_2g	737	668	0.00	1.29	0.75	0.86
16	T_2g	737	668	0.00	1.29	0.75	0.86
17	T_2u	1194	1083	0.00	0.00	0.00	0.00
17	T_2u	1194	1083	0.00	0.00	0.00	0.00
17	T_2u	1194	1083	0.00	0.00	0.00	0.00
18	T_2u	906	821	0.00	0.00	0.00	0.00
18	T_2u	906	821	0.00	0.00	0.00	0.00
18	T_2u	906	821	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31402.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28463.0 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/Def2TZVPP

A	B	C
0.11383	0.11383	0.11383

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

Geometric Data calculated at HF/Def2TZVPP

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	2.2026	1.5575	2.2026	2.2026	2.6976	1.0784	2.3512	2.3512	3.1454	2.3512	3.1454	3.1454	3.7760
C2	1.5575		2.2026	1.5575	2.2026	1.5575	2.6976	2.2026	2.3512	1.0784	3.1454	2.3512	3.1454	2.3512	3.7760	3.1454
C3	1.5575	2.2026		1.5575	2.2026	2.6976	1.5575	2.2026	2.3512	3.1454	1.0784	2.3512	3.1454	3.7760	2.3512	3.1454
C4	2.2026	1.5575	1.5575		2.6976	2.2026	2.2026	1.5575	3.1454	2.3512	2.3512	1.0784	3.7760	3.1454	3.1454	2.3512
C5	1.5575	2.2026	2.2026	2.6976		1.5575	1.5575	2.2026	2.3512	3.1454	3.1454	3.7760	1.0784	2.3512	2.3512	3.1454
C6	2.2026	1.5575	2.6976	2.2026	1.5575		2.2026	1.5575	3.1454	2.3512	3.7760	3.1454	2.3512	1.0784	3.1454	2.3512
C7	2.2026	2.6976	1.5575	2.2026	1.5575	2.2026		1.5575	3.1454	3.7760	2.3512	3.1454	2.3512	3.1454	1.0784	2.3512
C8	2.6976	2.2026	2.2026	1.5575	2.2026	1.5575	1.5575		3.7760	3.1454	3.1454	2.3512	3.1454	2.3512	2.3512	1.0784
H9	1.0784	2.3512	2.3512	3.1454	2.3512	3.1454	3.1454	3.7760		2.8027	2.8027	3.9637	2.8027	3.9637	3.9637	4.8545
H10	2.3512	1.0784	3.1454	2.3512	3.1454	2.3512	3.7760	3.1454	2.8027		3.9637	2.8027	3.9637	2.8027	4.8545	3.9637
H11	2.3512	3.1454	1.0784	2.3512	3.1454	3.7760	2.3512	3.1454	2.8027	3.9637		2.8027	3.9637	4.8545	2.8027	3.9637
H12	3.1454	2.3512	2.3512	1.0784	3.7760	3.1454	3.1454	2.3512	3.9637	2.8027	2.8027		4.8545	3.9637	3.9637	2.8027
H13	2.3512	3.1454	3.1454	3.7760	1.0784	2.3512	2.3512	3.1454	2.8027	3.9637	3.9637	4.8545		2.8027	2.8027	3.9637
H14	3.1454	2.3512	3.7760	3.1454	2.3512	1.0784	3.1454	2.3512	3.9637	2.8027	4.8545	3.9637	2.8027		3.9637	2.8027
H15	3.1454	3.7760	2.3512	3.1454	2.3512	3.1454	1.0784	2.3512	3.9637	4.8545	2.8027	3.9637	2.8027	3.9637		2.8027
H16	3.7760	3.1454	3.1454	2.3512	3.1454	2.3512	2.3512	1.0784	4.8545	3.9637	3.9637	2.8027	3.9637	2.8027	2.8027

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/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.123
4	C	-0.123
5	C	-0.123
6	C	-0.123
7	C	-0.123
8	C	-0.123
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123

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	-46.925	0.000	0.000
y	0.000	-46.925	0.000
z	0.000	0.000	-46.925

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	10.510	0.000	0.000
y	0.000	10.510	0.000
z	0.000	0.000	10.510

<r²> (average value of r²) Å²

<r²>	163.765
(<r²>)^1/2	12.797

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)