CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-308.501134
Energy at 298.15K	-308.511290
HF Energy	-307.392936
Nuclear repulsion energy	367.543432

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3202	3004	0.00
2	A_1g	1050	985	0.00
3	A_2u	3169	2974	0.00
4	A_2u	1070	1004	0.00
5	E_g	1170	1098	0.00
5	E_g	1170	1098	0.00
6	E_g	951	893	0.00
6	E_g	951	893	0.00
7	E_u	1193	1119	0.00
7	E_u	1193	1119	0.00
8	E_u	633	594	0.00
8	E_u	633	594	0.00
9	T_1g	1195	1121	0.00
9	T_1g	1195	1121	0.00
9	T_1g	1195	1121	0.00
10	T_1u	3185	2988	97.87
10	T_1u	3185	2988	97.87
10	T_1u	3185	2988	97.87
11	T_1u	1318	1236	4.54
11	T_1u	1318	1236	4.54
11	T_1u	1318	1236	4.54
12	T_1u	894	839	8.53
12	T_1u	894	839	8.53
12	T_1u	894	839	8.53
13	T_2g	3177	2981	0.00
13	T_2g	3177	2981	0.00
13	T_2g	3177	2981	0.00
14	T_2g	1270	1192	0.00
14	T_2g	1270	1192	0.00
14	T_2g	1270	1192	0.00
15	T_2g	870	817	0.00
15	T_2g	870	817	0.00
15	T_2g	870	817	0.00
16	T_2g	694	651	0.00
16	T_2g	694	651	0.00
16	T_2g	694	651	0.00
17	T_2u	1127	1057	0.00
17	T_2u	1127	1057	0.00
17	T_2u	1127	1057	0.00
18	T_2u	876	822	0.00
18	T_2u	876	822	0.00
18	T_2u	876	822	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30099.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 28242.3 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 MP3=FULL/6-31G*

A	B	C
0.11234	0.11234	0.11234

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

Geometric Data calculated at MP3=FULL/6-31G*

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	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5669	1.5669	2.2159	1.5669	2.2159	2.2159	2.7139	1.0913	2.3707	2.3707	3.1701	2.3707	3.1701	3.1701	3.8052
C2	1.5669		2.2159	1.5669	2.2159	1.5669	2.7139	2.2159	2.3707	1.0913	3.1701	2.3707	3.1701	2.3707	3.8052	3.1701
C3	1.5669	2.2159		1.5669	2.2159	2.7139	1.5669	2.2159	2.3707	3.1701	1.0913	2.3707	3.1701	3.8052	2.3707	3.1701
C4	2.2159	1.5669	1.5669		2.7139	2.2159	2.2159	1.5669	3.1701	2.3707	2.3707	1.0913	3.8052	3.1701	3.1701	2.3707
C5	1.5669	2.2159	2.2159	2.7139		1.5669	1.5669	2.2159	2.3707	3.1701	3.1701	3.8052	1.0913	2.3707	2.3707	3.1701
C6	2.2159	1.5669	2.7139	2.2159	1.5669		2.2159	1.5669	3.1701	2.3707	3.8052	3.1701	2.3707	1.0913	3.1701	2.3707
C7	2.2159	2.7139	1.5669	2.2159	1.5669	2.2159		1.5669	3.1701	3.8052	2.3707	3.1701	2.3707	3.1701	1.0913	2.3707
C8	2.7139	2.2159	2.2159	1.5669	2.2159	1.5669	1.5669		3.8052	3.1701	3.1701	2.3707	3.1701	2.3707	2.3707	1.0913
H9	1.0913	2.3707	2.3707	3.1701	2.3707	3.1701	3.1701	3.8052		2.8270	2.8270	3.9979	2.8270	3.9979	3.9979	4.8964
H10	2.3707	1.0913	3.1701	2.3707	3.1701	2.3707	3.8052	3.1701	2.8270		3.9979	2.8270	3.9979	2.8270	4.8964	3.9979
H11	2.3707	3.1701	1.0913	2.3707	3.1701	3.8052	2.3707	3.1701	2.8270	3.9979		2.8270	3.9979	4.8964	2.8270	3.9979
H12	3.1701	2.3707	2.3707	1.0913	3.8052	3.1701	3.1701	2.3707	3.9979	2.8270	2.8270		4.8964	3.9979	3.9979	2.8270
H13	2.3707	3.1701	3.1701	3.8052	1.0913	2.3707	2.3707	3.1701	2.8270	3.9979	3.9979	4.8964		2.8270	2.8270	3.9979
H14	3.1701	2.3707	3.8052	3.1701	2.3707	1.0913	3.1701	2.3707	3.9979	2.8270	4.8964	3.9979	2.8270		3.9979	2.8270
H15	3.1701	3.8052	2.3707	3.1701	2.3707	3.1701	1.0913	2.3707	3.9979	4.8964	2.8270	3.9979	2.8270	3.9979		2.8270
H16	3.8052	3.1701	3.1701	2.3707	3.1701	2.3707	2.3707	1.0913	4.8964	3.9979	3.9979	2.8270	3.9979	2.8270	2.8270

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: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)