CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-309.566710
Energy at 298.15K	-309.576718
HF Energy	-309.566710
Nuclear repulsion energy	367.600171

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/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	3130	3130	0.00	697.21	0.00	0.00
2	A_1g	1018	1018	0.00	67.23	0.00	0.00
3	A_2u	3094	3094	0.00	0.00	0.00	0.00
4	A_2u	1054	1054	0.00	0.00	0.00	0.00
5	E_g	1113	1113	0.00	0.00	0.75	0.86
5	E_g	1113	1113	0.00	0.00	0.75	0.86
6	E_g	912	912	0.00	26.24	0.75	0.86
6	E_g	912	912	0.00	26.24	0.75	0.86
7	E_u	1186	1186	0.00	0.00	0.00	0.00
7	E_u	1186	1186	0.00	0.00	0.00	0.00
8	E_u	623	623	0.00	0.00	0.00	0.00
8	E_u	623	623	0.00	0.00	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.00	0.00
10	T_1u	3111	3111	132.30	0.00	0.00	0.00
10	T_1u	3111	3111	132.30	0.00	0.00	0.00
10	T_1u	3111	3111	132.30	0.00	0.00	0.00
11	T_1u	1269	1269	4.22	0.00	0.00	0.00
11	T_1u	1269	1269	4.22	0.00	0.00	0.00
11	T_1u	1269	1269	4.22	0.00	0.00	0.00
12	T_1u	865	865	9.65	0.00	0.00	0.00
12	T_1u	865	865	9.65	0.00	0.00	0.00
12	T_1u	865	865	9.65	0.00	0.00	0.00
13	T_2g	3104	3104	0.00	254.68	0.75	0.86
13	T_2g	3104	3104	0.00	254.68	0.75	0.86
13	T_2g	3104	3104	0.00	254.68	0.75	0.86
14	T_2g	1221	1221	0.00	6.55	0.75	0.86
14	T_2g	1221	1221	0.00	6.55	0.75	0.86
14	T_2g	1221	1221	0.00	6.55	0.75	0.86
15	T_2g	839	839	0.00	3.42	0.75	0.86
15	T_2g	839	839	0.00	3.42	0.75	0.86
15	T_2g	839	839	0.00	3.42	0.75	0.86
16	T_2g	683	683	0.00	0.99	0.75	0.86
16	T_2g	683	683	0.00	0.99	0.75	0.86
16	T_2g	683	683	0.00	0.99	0.75	0.86
17	T_2u	1068	1068	0.00	0.00	0.00	0.00
17	T_2u	1068	1068	0.00	0.00	0.00	0.00
17	T_2u	1068	1068	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29227.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29227.4 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/Def2TZVPP

A	B	C
0.11234	0.11234	0.11234

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
H9	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5676	1.5676	2.2169	1.5676	2.2169	2.2169	2.7151	1.0866	2.3674	2.3674	3.1668	2.3674	3.1668	3.1668	3.8017
C2	1.5676		2.2169	1.5676	2.2169	1.5676	2.7151	2.2169	2.3674	1.0866	3.1668	2.3674	3.1668	2.3674	3.8017	3.1668
C3	1.5676	2.2169		1.5676	2.2169	2.7151	1.5676	2.2169	2.3674	3.1668	1.0866	2.3674	3.1668	3.8017	2.3674	3.1668
C4	2.2169	1.5676	1.5676		2.7151	2.2169	2.2169	1.5676	3.1668	2.3674	2.3674	1.0866	3.8017	3.1668	3.1668	2.3674
C5	1.5676	2.2169	2.2169	2.7151		1.5676	1.5676	2.2169	2.3674	3.1668	3.1668	3.8017	1.0866	2.3674	2.3674	3.1668
C6	2.2169	1.5676	2.7151	2.2169	1.5676		2.2169	1.5676	3.1668	2.3674	3.8017	3.1668	2.3674	1.0866	3.1668	2.3674
C7	2.2169	2.7151	1.5676	2.2169	1.5676	2.2169		1.5676	3.1668	3.8017	2.3674	3.1668	2.3674	3.1668	1.0866	2.3674
C8	2.7151	2.2169	2.2169	1.5676	2.2169	1.5676	1.5676		3.8017	3.1668	3.1668	2.3674	3.1668	2.3674	2.3674	1.0866
H9	1.0866	2.3674	2.3674	3.1668	2.3674	3.1668	3.1668	3.8017		2.8222	2.8222	3.9913	2.8222	3.9913	3.9913	4.8883
H10	2.3674	1.0866	3.1668	2.3674	3.1668	2.3674	3.8017	3.1668	2.8222		3.9913	2.8222	3.9913	2.8222	4.8883	3.9913
H11	2.3674	3.1668	1.0866	2.3674	3.1668	3.8017	2.3674	3.1668	2.8222	3.9913		2.8222	3.9913	4.8883	2.8222	3.9913
H12	3.1668	2.3674	2.3674	1.0866	3.8017	3.1668	3.1668	2.3674	3.9913	2.8222	2.8222		4.8883	3.9913	3.9913	2.8222
H13	2.3674	3.1668	3.1668	3.8017	1.0866	2.3674	2.3674	3.1668	2.8222	3.9913	3.9913	4.8883		2.8222	2.8222	3.9913
H14	3.1668	2.3674	3.8017	3.1668	2.3674	1.0866	3.1668	2.3674	3.9913	2.8222	4.8883	3.9913	2.8222		3.9913	2.8222
H15	3.1668	3.8017	2.3674	3.1668	2.3674	3.1668	1.0866	2.3674	3.9913	4.8883	2.8222	3.9913	2.8222	3.9913		2.8222
H16	3.8017	3.1668	3.1668	2.3674	3.1668	2.3674	2.3674	1.0866	4.8883	3.9913	3.9913	2.8222	3.9913	2.8222	2.8222

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/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	-47.079	0.000	0.000
y	0.000	-47.079	0.000
z	0.000	0.000	-47.079

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	11.178	0.000	0.000
y	0.000	11.178	0.000
z	0.000	0.000	11.178

<r²> (average value of r²) Å²

<r²>	165.658
(<r²>)^1/2	12.871

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)