CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-309.321869
Energy at 298.15K	-309.331900
HF Energy	-308.846687
Nuclear repulsion energy	368.008980

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/6-311+G(3df,2p)

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	3148	3148	0.00	725.74	0.00	0.00
2	A_1g	1024	1024	0.00	73.45	0.00	0.00
3	A_2u	3113	3113	0.00	0.00	0.05	0.10
4	A_2u	1043	1043	0.00	0.00	0.05	0.09
5	E_g	1119	1119	0.00	0.18	0.75	0.86
5	E_g	1119	1119	0.00	0.18	0.75	0.86
6	E_g	921	921	0.00	21.95	0.75	0.86
6	E_g	921	921	0.00	21.95	0.75	0.86
7	E_u	1188	1188	0.00	0.00	0.00	0.00
7	E_u	1188	1188	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.73	0.84
8	E_u	619	619	0.00	0.00	0.64	0.78
9	T_1g	1172	1172	0.00	0.00	0.40	0.57
9	T_1g	1172	1172	0.00	0.00	0.75	0.86
9	T_1g	1172	1172	0.00	0.00	0.75	0.86
10	T_1u	3131	3131	122.83	0.00	0.46	0.63
10	T_1u	3131	3131	122.83	0.00	0.45	0.62
10	T_1u	3131	3131	122.83	0.00	0.61	0.76
11	T_1u	1273	1273	4.22	0.00	0.50	0.67
11	T_1u	1273	1273	4.22	0.00	0.75	0.86
11	T_1u	1273	1273	4.22	0.00	0.47	0.64
12	T_1u	871	871	9.89	0.00	0.00	0.00
12	T_1u	871	871	9.89	0.00	0.53	0.69
12	T_1u	871	871	9.89	0.00	0.48	0.64
13	T_2g	3123	3123	0.00	250.89	0.75	0.86
13	T_2g	3123	3123	0.00	250.89	0.75	0.86
13	T_2g	3123	3123	0.00	250.89	0.75	0.86
14	T_2g	1223	1223	0.00	6.05	0.75	0.86
14	T_2g	1223	1223	0.00	6.05	0.75	0.86
14	T_2g	1223	1223	0.00	6.05	0.75	0.86
15	T_2g	841	841	0.00	1.57	0.75	0.86
15	T_2g	841	841	0.00	1.57	0.75	0.86
15	T_2g	841	841	0.00	1.57	0.75	0.86
16	T_2g	677	677	0.00	0.72	0.75	0.86
16	T_2g	677	677	0.00	0.72	0.75	0.86
16	T_2g	677	677	0.00	0.72	0.75	0.86
17	T_2u	1070	1070	0.00	0.00	0.75	0.86
17	T_2u	1070	1070	0.00	0.00	0.49	0.66
17	T_2u	1070	1070	0.00	0.00	0.44	0.61
18	T_2u	841	841	0.00	0.00	0.53	0.69
18	T_2u	841	841	0.00	0.00	0.75	0.86
18	T_2u	841	841	0.00	0.00	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 29341.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29341.8 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/6-311+G(3df,2p)

A	B	C
0.11259	0.11259	0.11259

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

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.410	1.410	1.410
H10	-1.410	1.410	1.410
H11	1.410	1.410	-1.410
H12	-1.410	1.410	-1.410
H13	1.410	-1.410	1.410
H14	-1.410	-1.410	1.410
H15	1.410	-1.410	-1.410
H16	-1.410	-1.410	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5658	1.5658	2.2143	1.5658	2.2143	2.2143	2.7120	1.0857	2.3650	2.3650	3.1635	2.3650	3.1635	3.1635	3.7977
C2	1.5658		2.2143	1.5658	2.2143	1.5658	2.7120	2.2143	2.3650	1.0857	3.1635	2.3650	3.1635	2.3650	3.7977	3.1635
C3	1.5658	2.2143		1.5658	2.2143	2.7120	1.5658	2.2143	2.3650	3.1635	1.0857	2.3650	3.1635	3.7977	2.3650	3.1635
C4	2.2143	1.5658	1.5658		2.7120	2.2143	2.2143	1.5658	3.1635	2.3650	2.3650	1.0857	3.7977	3.1635	3.1635	2.3650
C5	1.5658	2.2143	2.2143	2.7120		1.5658	1.5658	2.2143	2.3650	3.1635	3.1635	3.7977	1.0857	2.3650	2.3650	3.1635
C6	2.2143	1.5658	2.7120	2.2143	1.5658		2.2143	1.5658	3.1635	2.3650	3.7977	3.1635	2.3650	1.0857	3.1635	2.3650
C7	2.2143	2.7120	1.5658	2.2143	1.5658	2.2143		1.5658	3.1635	3.7977	2.3650	3.1635	2.3650	3.1635	1.0857	2.3650
C8	2.7120	2.2143	2.2143	1.5658	2.2143	1.5658	1.5658		3.7977	3.1635	3.1635	2.3650	3.1635	2.3650	2.3650	1.0857
H9	1.0857	2.3650	2.3650	3.1635	2.3650	3.1635	3.1635	3.7977		2.8194	2.8194	3.9872	2.8194	3.9872	3.9872	4.8833
H10	2.3650	1.0857	3.1635	2.3650	3.1635	2.3650	3.7977	3.1635	2.8194		3.9872	2.8194	3.9872	2.8194	4.8833	3.9872
H11	2.3650	3.1635	1.0857	2.3650	3.1635	3.7977	2.3650	3.1635	2.8194	3.9872		2.8194	3.9872	4.8833	2.8194	3.9872
H12	3.1635	2.3650	2.3650	1.0857	3.7977	3.1635	3.1635	2.3650	3.9872	2.8194	2.8194		4.8833	3.9872	3.9872	2.8194
H13	2.3650	3.1635	3.1635	3.7977	1.0857	2.3650	2.3650	3.1635	2.8194	3.9872	3.9872	4.8833		2.8194	2.8194	3.9872
H14	3.1635	2.3650	3.7977	3.1635	2.3650	1.0857	3.1635	2.3650	3.9872	2.8194	4.8833	3.9872	2.8194		3.9872	2.8194
H15	3.1635	3.7977	2.3650	3.1635	2.3650	3.1635	1.0857	2.3650	3.9872	4.8833	2.8194	3.9872	2.8194	3.9872		2.8194
H16	3.7977	3.1635	3.1635	2.3650	3.1635	2.3650	2.3650	1.0857	4.8833	3.9872	3.9872	2.8194	3.9872	2.8194	2.8194

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/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)