CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-309.356394
Energy at 298.15K	-309.366469
HF Energy	-309.356394
Nuclear repulsion energy	369.656586

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 B1B95/6-31+G**

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	3169	3032	0.00	745.22	0.00	0.00
2	A_1g	1048	1003	0.00	61.83	0.00	0.00
3	A_2u	3131	2995	0.00	0.00	0.00	0.00
4	A_2u	1010	966	0.00	0.00	0.00	0.00
5	E_g	1149	1099	0.00	0.39	0.75	0.86
5	E_g	1149	1099	0.00	0.39	0.75	0.86
6	E_g	940	899	0.00	29.03	0.75	0.86
6	E_g	940	899	0.00	29.03	0.75	0.86
7	E_u	1188	1137	0.00	0.00	0.00	0.00
7	E_u	1188	1137	0.00	0.00	0.00	0.00
8	E_u	618	591	0.00	0.00	0.00	0.00
8	E_u	618	591	0.00	0.00	0.00	0.00
9	T_1g	1169	1118	0.00	0.00	0.00	0.00
9	T_1g	1169	1118	0.00	0.00	0.00	0.00
9	T_1g	1169	1118	0.00	0.00	0.00	0.00
10	T_1u	3151	3014	135.88	0.00	0.00	0.00
10	T_1u	3151	3014	135.88	0.00	0.00	0.00
10	T_1u	3151	3014	135.88	0.00	0.00	0.00
11	T_1u	1291	1235	6.37	0.00	0.00	0.00
11	T_1u	1291	1235	6.37	0.00	0.00	0.00
11	T_1u	1291	1235	6.37	0.00	0.00	0.00
12	T_1u	894	855	11.44	0.00	0.00	0.00
12	T_1u	894	855	11.44	0.00	0.00	0.00
12	T_1u	894	855	11.44	0.00	0.00	0.00
13	T_2g	3142	3006	0.00	270.89	0.75	0.86
13	T_2g	3142	3006	0.00	270.89	0.75	0.86
13	T_2g	3142	3006	0.00	270.89	0.75	0.86
14	T_2g	1248	1194	0.00	6.14	0.75	0.86
14	T_2g	1248	1194	0.00	6.14	0.75	0.86
14	T_2g	1248	1194	0.00	6.14	0.75	0.86
15	T_2g	862	824	0.00	3.44	0.75	0.86
15	T_2g	862	824	0.00	3.44	0.75	0.86
15	T_2g	862	824	0.00	3.44	0.75	0.86
16	T_2g	666	637	0.00	1.88	0.75	0.86
16	T_2g	666	637	0.00	1.88	0.75	0.86
16	T_2g	666	637	0.00	1.88	0.75	0.86
17	T_2u	1104	1056	0.00	0.00	0.00	0.00
17	T_2u	1104	1056	0.00	0.00	0.00	0.00
17	T_2u	1104	1056	0.00	0.00	0.00	0.00
18	T_2u	864	827	0.00	0.00	0.00	0.00
18	T_2u	864	827	0.00	0.00	0.00	0.00
18	T_2u	864	827	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29659.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 28372.0 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 B1B95/6-31+G**

A	B	C
0.11367	0.11367	0.11367

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

Geometric Data calculated at B1B95/6-31+G**

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	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5570	1.5570	2.2020	1.5570	2.2020	2.2020	2.6969	1.0891	2.3598	2.3598	3.1546	2.3598	3.1546	3.1546	3.7860
C2	1.5570		2.2020	1.5570	2.2020	1.5570	2.6969	2.2020	2.3598	1.0891	3.1546	2.3598	3.1546	2.3598	3.7860	3.1546
C3	1.5570	2.2020		1.5570	2.2020	2.6969	1.5570	2.2020	2.3598	3.1546	1.0891	2.3598	3.1546	3.7860	2.3598	3.1546
C4	2.2020	1.5570	1.5570		2.6969	2.2020	2.2020	1.5570	3.1546	2.3598	2.3598	1.0891	3.7860	3.1546	3.1546	2.3598
C5	1.5570	2.2020	2.2020	2.6969		1.5570	1.5570	2.2020	2.3598	3.1546	3.1546	3.7860	1.0891	2.3598	2.3598	3.1546
C6	2.2020	1.5570	2.6969	2.2020	1.5570		2.2020	1.5570	3.1546	2.3598	3.7860	3.1546	2.3598	1.0891	3.1546	2.3598
C7	2.2020	2.6969	1.5570	2.2020	1.5570	2.2020		1.5570	3.1546	3.7860	2.3598	3.1546	2.3598	3.1546	1.0891	2.3598
C8	2.6969	2.2020	2.2020	1.5570	2.2020	1.5570	1.5570		3.7860	3.1546	3.1546	2.3598	3.1546	2.3598	2.3598	1.0891
H9	1.0891	2.3598	2.3598	3.1546	2.3598	3.1546	3.1546	3.7860		2.8147	2.8147	3.9805	2.8147	3.9805	3.9805	4.8751
H10	2.3598	1.0891	3.1546	2.3598	3.1546	2.3598	3.7860	3.1546	2.8147		3.9805	2.8147	3.9805	2.8147	4.8751	3.9805
H11	2.3598	3.1546	1.0891	2.3598	3.1546	3.7860	2.3598	3.1546	2.8147	3.9805		2.8147	3.9805	4.8751	2.8147	3.9805
H12	3.1546	2.3598	2.3598	1.0891	3.7860	3.1546	3.1546	2.3598	3.9805	2.8147	2.8147		4.8751	3.9805	3.9805	2.8147
H13	2.3598	3.1546	3.1546	3.7860	1.0891	2.3598	2.3598	3.1546	2.8147	3.9805	3.9805	4.8751		2.8147	2.8147	3.9805
H14	3.1546	2.3598	3.7860	3.1546	2.3598	1.0891	3.1546	2.3598	3.9805	2.8147	4.8751	3.9805	2.8147		3.9805	2.8147
H15	3.1546	3.7860	2.3598	3.1546	2.3598	3.1546	1.0891	2.3598	3.9805	4.8751	2.8147	3.9805	2.8147	3.9805		2.8147
H16	3.7860	3.1546	3.1546	2.3598	3.1546	2.3598	2.3598	1.0891	4.8751	3.9805	3.9805	2.8147	3.9805	2.8147	2.8147

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 B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.132
4	C	-0.132
5	C	-0.132
6	C	-0.132
7	C	-0.132
8	C	-0.132
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.132

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	-46.605	0.000	0.000
y	0.000	-46.605	0.000
z	0.000	0.000	-46.605

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	10.782	0.000	0.000
y	0.000	10.782	0.000
z	0.000	0.000	10.782

<r²> (average value of r²) Å²

<r²>	163.920
(<r²>)^1/2	12.803

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)