CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-308.955443
Energy at 298.15K	-308.965428
HF Energy	-307.487316
Nuclear repulsion energy	369.204861

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/aug-cc-pVTZ

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	3025	0.00	699.87	0.00	0.00
2	A_1g	1043	993	0.00	75.48	0.00	0.00
3	A_2u	3143	2990	0.00	0.00	0.75	0.86
4	A_2u	1017	968	0.00	0.00	0.40	0.57
5	E_g	1123	1069	0.00	0.42	0.75	0.86
5	E_g	1123	1069	0.00	0.42	0.75	0.86
6	E_g	930	884	0.00	18.68	0.75	0.86
6	E_g	930	884	0.00	18.68	0.75	0.86
7	E_u	1140	1085	0.00	0.00	0.68	0.81
7	E_u	1140	1085	0.00	0.00	0.50	0.66
8	E_u	612	582	0.00	0.00	0.53	0.70
8	E_u	612	582	0.00	0.00	0.74	0.85
9	T_1g	1166	1109	0.00	0.00	0.75	0.86
9	T_1g	1166	1109	0.00	0.00	0.73	0.85
9	T_1g	1166	1109	0.00	0.00	0.75	0.86
10	T_1u	3152	2999	91.86	0.00	0.70	0.83
10	T_1u	3152	2999	91.86	0.00	0.59	0.75
10	T_1u	3152	2999	91.86	0.00	0.42	0.59
11	T_1u	1271	1209	5.16	0.00	0.75	0.86
11	T_1u	1271	1209	5.16	0.00	0.59	0.74
11	T_1u	1271	1209	5.16	0.00	0.74	0.85
12	T_1u	880	837	10.72	0.00	0.00	0.00
12	T_1u	880	837	10.72	0.00	0.59	0.74
12	T_1u	880	837	10.72	0.00	0.74	0.85
13	T_2g	3144	2991	0.00	225.53	0.75	0.86
13	T_2g	3144	2991	0.00	225.53	0.75	0.86
13	T_2g	3144	2991	0.00	225.53	0.75	0.86
14	T_2g	1208	1150	0.00	5.79	0.75	0.86
14	T_2g	1208	1150	0.00	5.79	0.75	0.86
14	T_2g	1208	1150	0.00	5.79	0.75	0.86
15	T_2g	844	803	0.00	1.15	0.75	0.86
15	T_2g	844	803	0.00	1.15	0.75	0.86
15	T_2g	844	803	0.00	1.15	0.75	0.86
16	T_2g	646	614	0.00	0.47	0.75	0.86
16	T_2g	646	614	0.00	0.47	0.75	0.86
16	T_2g	646	614	0.00	0.47	0.75	0.86
17	T_2u	1063	1011	0.00	0.00	0.04	0.08
17	T_2u	1063	1011	0.00	0.00	0.54	0.70
17	T_2u	1063	1011	0.00	0.00	0.02	0.04
18	T_2u	842	801	0.00	0.00	0.74	0.85
18	T_2u	842	801	0.00	0.00	0.75	0.86
18	T_2u	842	801	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29319.2 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 27894.3 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.11334	0.11334	0.11334

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.406	1.406	1.406
H10	-1.406	1.406	1.406
H11	1.406	1.406	-1.406
H12	-1.406	1.406	-1.406
H13	1.406	-1.406	1.406
H14	-1.406	-1.406	1.406
H15	1.406	-1.406	-1.406
H16	-1.406	-1.406	-1.406

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5603	1.5603	2.2066	1.5603	2.2066	2.2066	2.7026	1.0839	2.3585	2.3585	3.1543	2.3585	3.1543	3.1543	3.7865
C2	1.5603		2.2066	1.5603	2.2066	1.5603	2.7026	2.2066	2.3585	1.0839	3.1543	2.3585	3.1543	2.3585	3.7865	3.1543
C3	1.5603	2.2066		1.5603	2.2066	2.7026	1.5603	2.2066	2.3585	3.1543	1.0839	2.3585	3.1543	3.7865	2.3585	3.1543
C4	2.2066	1.5603	1.5603		2.7026	2.2066	2.2066	1.5603	3.1543	2.3585	2.3585	1.0839	3.7865	3.1543	3.1543	2.3585
C5	1.5603	2.2066	2.2066	2.7026		1.5603	1.5603	2.2066	2.3585	3.1543	3.1543	3.7865	1.0839	2.3585	2.3585	3.1543
C6	2.2066	1.5603	2.7026	2.2066	1.5603		2.2066	1.5603	3.1543	2.3585	3.7865	3.1543	2.3585	1.0839	3.1543	2.3585
C7	2.2066	2.7026	1.5603	2.2066	1.5603	2.2066		1.5603	3.1543	3.7865	2.3585	3.1543	2.3585	3.1543	1.0839	2.3585
C8	2.7026	2.2066	2.2066	1.5603	2.2066	1.5603	1.5603		3.7865	3.1543	3.1543	2.3585	3.1543	2.3585	2.3585	1.0839
H9	1.0839	2.3585	2.3585	3.1543	2.3585	3.1543	3.1543	3.7865		2.8119	2.8119	3.9766	2.8119	3.9766	3.9766	4.8703
H10	2.3585	1.0839	3.1543	2.3585	3.1543	2.3585	3.7865	3.1543	2.8119		3.9766	2.8119	3.9766	2.8119	4.8703	3.9766
H11	2.3585	3.1543	1.0839	2.3585	3.1543	3.7865	2.3585	3.1543	2.8119	3.9766		2.8119	3.9766	4.8703	2.8119	3.9766
H12	3.1543	2.3585	2.3585	1.0839	3.7865	3.1543	3.1543	2.3585	3.9766	2.8119	2.8119		4.8703	3.9766	3.9766	2.8119
H13	2.3585	3.1543	3.1543	3.7865	1.0839	2.3585	2.3585	3.1543	2.8119	3.9766	3.9766	4.8703		2.8119	2.8119	3.9766
H14	3.1543	2.3585	3.7865	3.1543	2.3585	1.0839	3.1543	2.3585	3.9766	2.8119	4.8703	3.9766	2.8119		3.9766	2.8119
H15	3.1543	3.7865	2.3585	3.1543	2.3585	3.1543	1.0839	2.3585	3.9766	4.8703	2.8119	3.9766	2.8119	3.9766		2.8119
H16	3.7865	3.1543	3.1543	2.3585	3.1543	2.3585	2.3585	1.0839	4.8703	3.9766	3.9766	2.8119	3.9766	2.8119	2.8119

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/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)