CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-309.139838
Energy at 298.15K	-309.149905
HF Energy	-308.772931
Nuclear repulsion energy	367.570760

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 B2PLYP=FULL/6-31G**

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	3180	3180	0.00	503.03	0.00	0.00
2	A_1g	1030	1030	0.00	50.84	0.00	0.00
3	A_2u	3147	3147	0.00	0.00	0.00	0.00
4	A_2u	1043	1043	0.00	0.00	0.00	0.00
5	E_g	1139	1139	0.00	1.39	0.75	0.86
5	E_g	1139	1139	0.00	1.39	0.75	0.86
6	E_g	933	933	0.00	37.59	0.75	0.86
6	E_g	933	933	0.00	37.59	0.75	0.86
7	E_u	1193	1193	0.00	0.00	0.00	0.00
7	E_u	1193	1193	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	1180	1180	0.00	0.00	0.00	0.00
9	T_1g	1180	1180	0.00	0.00	0.00	0.00
9	T_1g	1180	1180	0.00	0.00	0.00	0.00
10	T_1u	3163	3163	120.24	0.00	0.00	0.00
10	T_1u	3163	3163	120.24	0.00	0.00	0.00
10	T_1u	3163	3163	120.24	0.00	0.00	0.00
11	T_1u	1296	1296	2.17	0.00	0.00	0.00
11	T_1u	1296	1296	2.17	0.00	0.00	0.00
11	T_1u	1296	1296	2.17	0.00	0.00	0.00
12	T_1u	879	879	6.36	0.00	0.00	0.00
12	T_1u	879	879	6.36	0.00	0.00	0.00
12	T_1u	879	879	6.36	0.00	0.00	0.00
13	T_2g	3156	3156	0.00	219.40	0.75	0.86
13	T_2g	3156	3156	0.00	219.40	0.75	0.86
13	T_2g	3156	3156	0.00	219.40	0.75	0.86
14	T_2g	1249	1249	0.00	12.22	0.75	0.86
14	T_2g	1249	1249	0.00	12.22	0.75	0.86
14	T_2g	1249	1249	0.00	12.22	0.75	0.86
15	T_2g	852	852	0.00	7.57	0.75	0.86
15	T_2g	852	852	0.00	7.57	0.75	0.86
15	T_2g	852	852	0.00	7.57	0.75	0.86
16	T_2g	682	682	0.00	0.96	0.75	0.86
16	T_2g	682	682	0.00	0.96	0.75	0.86
16	T_2g	682	682	0.00	0.96	0.75	0.86
17	T_2u	1094	1094	0.00	0.00	0.00	0.00
17	T_2u	1094	1094	0.00	0.00	0.00	0.00
17	T_2u	1094	1094	0.00	0.00	0.00	0.00
18	T_2u	857	857	0.00	0.00	0.00	0.00
18	T_2u	857	857	0.00	0.00	0.00	0.00
18	T_2u	857	857	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29699.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29699.6 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 B2PLYP=FULL/6-31G**

A	B	C
0.11233	0.11233	0.11233

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

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	1.412	1.412	1.412
H10	-1.412	1.412	1.412
H11	1.412	1.412	-1.412
H12	-1.412	1.412	-1.412
H13	1.412	-1.412	1.412
H14	-1.412	-1.412	1.412
H15	1.412	-1.412	-1.412
H16	-1.412	-1.412	-1.412

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5673	1.5673	2.2166	1.5673	2.2166	2.2166	2.7147	1.0883	2.3687	2.3687	3.1681	2.3687	3.1681	3.1681	3.8031
C2	1.5673		2.2166	1.5673	2.2166	1.5673	2.7147	2.2166	2.3687	1.0883	3.1681	2.3687	3.1681	2.3687	3.8031	3.1681
C3	1.5673	2.2166		1.5673	2.2166	2.7147	1.5673	2.2166	2.3687	3.1681	1.0883	2.3687	3.1681	3.8031	2.3687	3.1681
C4	2.2166	1.5673	1.5673		2.7147	2.2166	2.2166	1.5673	3.1681	2.3687	2.3687	1.0883	3.8031	3.1681	3.1681	2.3687
C5	1.5673	2.2166	2.2166	2.7147		1.5673	1.5673	2.2166	2.3687	3.1681	3.1681	3.8031	1.0883	2.3687	2.3687	3.1681
C6	2.2166	1.5673	2.7147	2.2166	1.5673		2.2166	1.5673	3.1681	2.3687	3.8031	3.1681	2.3687	1.0883	3.1681	2.3687
C7	2.2166	2.7147	1.5673	2.2166	1.5673	2.2166		1.5673	3.1681	3.8031	2.3687	3.1681	2.3687	3.1681	1.0883	2.3687
C8	2.7147	2.2166	2.2166	1.5673	2.2166	1.5673	1.5673		3.8031	3.1681	3.1681	2.3687	3.1681	2.3687	2.3687	1.0883
H9	1.0883	2.3687	2.3687	3.1681	2.3687	3.1681	3.1681	3.8031		2.8241	2.8241	3.9938	2.8241	3.9938	3.9938	4.8914
H10	2.3687	1.0883	3.1681	2.3687	3.1681	2.3687	3.8031	3.1681	2.8241		3.9938	2.8241	3.9938	2.8241	4.8914	3.9938
H11	2.3687	3.1681	1.0883	2.3687	3.1681	3.8031	2.3687	3.1681	2.8241	3.9938		2.8241	3.9938	4.8914	2.8241	3.9938
H12	3.1681	2.3687	2.3687	1.0883	3.8031	3.1681	3.1681	2.3687	3.9938	2.8241	2.8241		4.8914	3.9938	3.9938	2.8241
H13	2.3687	3.1681	3.1681	3.8031	1.0883	2.3687	2.3687	3.1681	2.8241	3.9938	3.9938	4.8914		2.8241	2.8241	3.9938
H14	3.1681	2.3687	3.8031	3.1681	2.3687	1.0883	3.1681	2.3687	3.9938	2.8241	4.8914	3.9938	2.8241		3.9938	2.8241
H15	3.1681	3.8031	2.3687	3.1681	2.3687	3.1681	1.0883	2.3687	3.9938	4.8914	2.8241	3.9938	2.8241	3.9938		2.8241
H16	3.8031	3.1681	3.1681	2.3687	3.1681	2.3687	2.3687	1.0883	4.8914	3.9938	3.9938	2.8241	3.9938	2.8241	2.8241

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

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)