CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-308.523268
Energy at 298.15K	-308.533353
HF Energy	-307.407514
Nuclear repulsion energy	368.600449

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 MP2=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	3225	3014	0.00	457.48	0.00	0.00
2	A_1g	1048	979	0.00	47.85	0.00	0.00
3	A_2u	3193	2983	0.00	0.00	0.71	0.83
4	A_2u	1023	956	0.00	0.00	0.48	0.00
5	E_g	1157	1081	0.00	1.08	0.75	0.86
5	E_g	1157	1081	0.00	1.08	0.75	0.86
6	E_g	952	890	0.00	34.38	0.75	0.86
6	E_g	952	890	0.00	34.38	0.75	0.86
7	E_u	1179	1102	0.00	0.00	0.00	0.00
7	E_u	1179	1102	0.00	0.00	0.00	0.00
8	E_u	611	571	0.00	0.00	0.00	0.00
8	E_u	611	571	0.00	0.00	0.00	0.00
9	T_1g	1192	1113	0.00	0.00	0.00	0.00
9	T_1g	1192	1113	0.00	0.00	0.00	0.00
9	T_1g	1192	1113	0.00	0.00	0.00	0.00
10	T_1u	3209	2999	96.94	0.00	0.00	0.00
10	T_1u	3209	2999	96.94	0.00	0.00	0.00
10	T_1u	3209	2999	96.94	0.00	0.00	0.00
11	T_1u	1311	1225	3.53	0.00	0.00	0.00
11	T_1u	1311	1225	3.53	0.00	0.00	0.00
11	T_1u	1311	1225	3.53	0.00	0.00	0.00
12	T_1u	893	834	6.71	0.00	0.00	0.00
12	T_1u	893	834	6.71	0.00	0.00	0.00
12	T_1u	893	834	6.71	0.00	0.00	0.00
13	T_2g	3202	2992	0.00	195.70	0.75	0.86
13	T_2g	3202	2992	0.00	195.70	0.75	0.86
13	T_2g	3202	2992	0.00	195.70	0.75	0.86
14	T_2g	1254	1172	0.00	11.32	0.75	0.86
14	T_2g	1254	1172	0.00	11.32	0.75	0.86
14	T_2g	1254	1172	0.00	11.32	0.75	0.86
15	T_2g	860	804	0.00	6.92	0.75	0.86
15	T_2g	860	804	0.00	6.92	0.75	0.86
15	T_2g	860	804	0.00	6.92	0.75	0.86
16	T_2g	669	625	0.00	1.07	0.75	0.86
16	T_2g	669	625	0.00	1.07	0.75	0.86
16	T_2g	669	625	0.00	1.07	0.75	0.86
17	T_2u	1107	1034	0.00	0.00	0.00	0.00
17	T_2u	1107	1034	0.00	0.00	0.00	0.00
17	T_2u	1107	1034	0.00	0.00	0.00	0.00
18	T_2u	871	814	0.00	0.00	0.00	0.00
18	T_2u	871	814	0.00	0.00	0.00	0.00
18	T_2u	871	814	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29995.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28027.4 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 MP2=FULL/6-31G**

A	B	C
0.11297	0.11297	0.11297

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5627	1.5627	2.2100	1.5627	2.2100	2.2100	2.7067	1.0864	2.3628	2.3628	3.1599	2.3628	3.1599	3.1599	3.7931
C2	1.5627		2.2100	1.5627	2.2100	1.5627	2.7067	2.2100	2.3628	1.0864	3.1599	2.3628	3.1599	2.3628	3.7931	3.1599
C3	1.5627	2.2100		1.5627	2.2100	2.7067	1.5627	2.2100	2.3628	3.1599	1.0864	2.3628	3.1599	3.7931	2.3628	3.1599
C4	2.2100	1.5627	1.5627		2.7067	2.2100	2.2100	1.5627	3.1599	2.3628	2.3628	1.0864	3.7931	3.1599	3.1599	2.3628
C5	1.5627	2.2100	2.2100	2.7067		1.5627	1.5627	2.2100	2.3628	3.1599	3.1599	3.7931	1.0864	2.3628	2.3628	3.1599
C6	2.2100	1.5627	2.7067	2.2100	1.5627		2.2100	1.5627	3.1599	2.3628	3.7931	3.1599	2.3628	1.0864	3.1599	2.3628
C7	2.2100	2.7067	1.5627	2.2100	1.5627	2.2100		1.5627	3.1599	3.7931	2.3628	3.1599	2.3628	3.1599	1.0864	2.3628
C8	2.7067	2.2100	2.2100	1.5627	2.2100	1.5627	1.5627		3.7931	3.1599	3.1599	2.3628	3.1599	2.3628	2.3628	1.0864
H9	1.0864	2.3628	2.3628	3.1599	2.3628	3.1599	3.1599	3.7931		2.8172	2.8172	3.9841	2.8172	3.9841	3.9841	4.8795
H10	2.3628	1.0864	3.1599	2.3628	3.1599	2.3628	3.7931	3.1599	2.8172		3.9841	2.8172	3.9841	2.8172	4.8795	3.9841
H11	2.3628	3.1599	1.0864	2.3628	3.1599	3.7931	2.3628	3.1599	2.8172	3.9841		2.8172	3.9841	4.8795	2.8172	3.9841
H12	3.1599	2.3628	2.3628	1.0864	3.7931	3.1599	3.1599	2.3628	3.9841	2.8172	2.8172		4.8795	3.9841	3.9841	2.8172
H13	2.3628	3.1599	3.1599	3.7931	1.0864	2.3628	2.3628	3.1599	2.8172	3.9841	3.9841	4.8795		2.8172	2.8172	3.9841
H14	3.1599	2.3628	3.7931	3.1599	2.3628	1.0864	3.1599	2.3628	3.9841	2.8172	4.8795	3.9841	2.8172		3.9841	2.8172
H15	3.1599	3.7931	2.3628	3.1599	2.3628	3.1599	1.0864	2.3628	3.9841	4.8795	2.8172	3.9841	2.8172	3.9841		2.8172
H16	3.7931	3.1599	3.1599	2.3628	3.1599	2.3628	2.3628	1.0864	4.8795	3.9841	3.9841	2.8172	3.9841	2.8172	2.8172

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: MP2=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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)