CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-307.402226
Energy at 298.15K	-307.412210
HF Energy	-307.402226
Nuclear repulsion energy	361.387051

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 PBEPBEultrafine/3-21G

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	3121	3093	0.00	437.56	0.00	0.00
2	A_1g	997	988	0.00	55.31	0.00	0.00
3	A_2u	3076	3048	0.00	0.00	0.00	0.00
4	A_2u	1060	1051	0.00	0.00	0.00	0.00
5	E_g	1087	1078	0.00	1.57	0.75	0.86
5	E_g	1087	1078	0.00	1.57	0.75	0.86
6	E_g	919	910	0.00	32.37	0.75	0.86
6	E_g	919	910	0.00	32.37	0.75	0.86
7	E_u	1198	1187	0.00	0.00	0.00	0.00
7	E_u	1198	1187	0.00	0.00	0.00	0.00
8	E_u	631	625	0.00	0.00	0.00	0.00
8	E_u	631	625	0.00	0.00	0.00	0.00
9	T_1g	1153	1142	0.00	0.00	0.00	0.00
9	T_1g	1153	1142	0.00	0.00	0.00	0.00
9	T_1g	1153	1142	0.00	0.00	0.00	0.00
10	T_1u	3097	3068	93.93	0.00	0.00	0.00
10	T_1u	3097	3068	93.93	0.00	0.00	0.00
10	T_1u	3097	3068	93.93	0.00	0.00	0.00
11	T_1u	1223	1212	10.64	0.00	0.00	0.00
11	T_1u	1223	1212	10.64	0.00	0.00	0.00
11	T_1u	1223	1212	10.64	0.00	0.00	0.00
12	T_1u	861	853	11.88	0.00	0.00	0.00
12	T_1u	861	853	11.88	0.00	0.00	0.00
12	T_1u	861	853	11.88	0.00	0.00	0.00
13	T_2g	3086	3058	0.00	200.73	0.75	0.86
13	T_2g	3086	3058	0.00	200.73	0.75	0.86
13	T_2g	3086	3058	0.00	200.73	0.75	0.86
14	T_2g	1186	1175	0.00	11.33	0.75	0.86
14	T_2g	1186	1175	0.00	11.33	0.75	0.86
14	T_2g	1186	1175	0.00	11.33	0.75	0.86
15	T_2g	830	823	0.00	9.12	0.75	0.86
15	T_2g	830	823	0.00	9.12	0.75	0.86
15	T_2g	830	823	0.00	9.12	0.75	0.86
16	T_2g	698	692	0.00	1.12	0.75	0.86
16	T_2g	698	692	0.00	1.12	0.75	0.86
16	T_2g	698	692	0.00	1.12	0.75	0.86
17	T_2u	1045	1035	0.00	0.00	0.00	0.00
17	T_2u	1045	1035	0.00	0.00	0.00	0.00
17	T_2u	1045	1035	0.00	0.00	0.00	0.00
18	T_2u	840	832	0.00	0.00	0.00	0.00
18	T_2u	840	832	0.00	0.00	0.00	0.00
18	T_2u	840	832	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28989.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 28725.3 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 PBEPBEultrafine/3-21G

A	B	C
0.10849	0.10849	0.10849

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.798	0.798
C2	-0.798	0.798	0.798
C3	0.798	0.798	-0.798
C4	-0.798	0.798	-0.798
C5	0.798	-0.798	0.798
C6	-0.798	-0.798	0.798
C7	0.798	-0.798	-0.798
C8	-0.798	-0.798	-0.798
H9	1.431	1.431	1.431
H10	-1.431	1.431	1.431
H11	1.431	1.431	-1.431
H12	-1.431	1.431	-1.431
H13	1.431	-1.431	1.431
H14	-1.431	-1.431	1.431
H15	1.431	-1.431	-1.431
H16	-1.431	-1.431	-1.431

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5967	1.5967	2.2581	1.5967	2.2581	2.2581	2.7656	1.0949	2.4015	2.4015	3.2149	2.4015	3.2149	3.2149	3.8605
C2	1.5967		2.2581	1.5967	2.2581	1.5967	2.7656	2.2581	2.4015	1.0949	3.2149	2.4015	3.2149	2.4015	3.8605	3.2149
C3	1.5967	2.2581		1.5967	2.2581	2.7656	1.5967	2.2581	2.4015	3.2149	1.0949	2.4015	3.2149	3.8605	2.4015	3.2149
C4	2.2581	1.5967	1.5967		2.7656	2.2581	2.2581	1.5967	3.2149	2.4015	2.4015	1.0949	3.8605	3.2149	3.2149	2.4015
C5	1.5967	2.2581	2.2581	2.7656		1.5967	1.5967	2.2581	2.4015	3.2149	3.2149	3.8605	1.0949	2.4015	2.4015	3.2149
C6	2.2581	1.5967	2.7656	2.2581	1.5967		2.2581	1.5967	3.2149	2.4015	3.8605	3.2149	2.4015	1.0949	3.2149	2.4015
C7	2.2581	2.7656	1.5967	2.2581	1.5967	2.2581		1.5967	3.2149	3.8605	2.4015	3.2149	2.4015	3.2149	1.0949	2.4015
C8	2.7656	2.2581	2.2581	1.5967	2.2581	1.5967	1.5967		3.8605	3.2149	3.2149	2.4015	3.2149	2.4015	2.4015	1.0949
H9	1.0949	2.4015	2.4015	3.2149	2.4015	3.2149	3.2149	3.8605		2.8610	2.8610	4.0461	2.8610	4.0461	4.0461	4.9554
H10	2.4015	1.0949	3.2149	2.4015	3.2149	2.4015	3.8605	3.2149	2.8610		4.0461	2.8610	4.0461	2.8610	4.9554	4.0461
H11	2.4015	3.2149	1.0949	2.4015	3.2149	3.8605	2.4015	3.2149	2.8610	4.0461		2.8610	4.0461	4.9554	2.8610	4.0461
H12	3.2149	2.4015	2.4015	1.0949	3.8605	3.2149	3.2149	2.4015	4.0461	2.8610	2.8610		4.9554	4.0461	4.0461	2.8610
H13	2.4015	3.2149	3.2149	3.8605	1.0949	2.4015	2.4015	3.2149	2.8610	4.0461	4.0461	4.9554		2.8610	2.8610	4.0461
H14	3.2149	2.4015	3.8605	3.2149	2.4015	1.0949	3.2149	2.4015	4.0461	2.8610	4.9554	4.0461	2.8610		4.0461	2.8610
H15	3.2149	3.8605	2.4015	3.2149	2.4015	3.2149	1.0949	2.4015	4.0461	4.9554	2.8610	4.0461	2.8610	4.0461		2.8610
H16	3.8605	3.2149	3.2149	2.4015	3.2149	2.4015	2.4015	1.0949	4.9554	4.0461	4.0461	2.8610	4.0461	2.8610	2.8610

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 PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156
16	H	0.156

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	-46.416	0.000	0.000
y	0.000	-46.416	0.000
z	0.000	0.000	-46.416

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	9.583	0.000	0.000
y	0.000	9.583	0.000
z	0.000	0.000	9.583

<r²> (average value of r²) Å²

<r²>	169.888
(<r²>)^1/2	13.034

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cubane)