CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-306.459373
Energy at 298.15K	-306.469251
HF Energy	-305.690125
Nuclear repulsion energy	359.189645

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3169	3046	0.00
2	A_1g	977	939	0.00
3	A_2u	3125	3003	0.00
4	A_2u	1052	1011	0.00
5	E_g	1124	1080	0.00
5	E_g	1124	1080	0.00
6	E_g	910	874	0.00
6	E_g	910	874	0.00
7	E_u	1145	1100	0.00
7	E_u	1145	1100	0.00
8	E_u	603	580	0.00
8	E_u	603	580	0.00
9	T_1g	1180	1134	0.00
9	T_1g	1180	1134	0.00
9	T_1g	1180	1134	0.00
10	T_1u	3145	3023	78.07
10	T_1u	3145	3023	78.07
10	T_1u	3145	3023	78.07
11	T_1u	1260	1211	5.80
11	T_1u	1260	1211	5.80
11	T_1u	1260	1211	5.80
12	T_1u	840	808	9.67
12	T_1u	840	808	9.67
12	T_1u	840	808	9.67
13	T_2g	3134	3012	0.00
13	T_2g	3134	3012	0.00
13	T_2g	3134	3012	0.00
14	T_2g	1205	1158	0.00
14	T_2g	1205	1158	0.00
14	T_2g	1205	1158	0.00
15	T_2g	820	788	0.00
15	T_2g	820	788	0.00
15	T_2g	820	788	0.00
16	T_2g	669	643	0.00
16	T_2g	669	643	0.00
16	T_2g	669	643	0.00
17	T_2u	1076	1034	0.00
17	T_2u	1076	1034	0.00
17	T_2u	1076	1034	0.00
18	T_2u	829	796	0.00
18	T_2u	829	796	0.00
18	T_2u	829	796	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29177.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 28042.1 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 QCISD/3-21G*

A	B	C
0.10709	0.10709	0.10709

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

Geometric Data calculated at QCISD/3-21G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.804	0.804
C2	-0.804	0.804	0.804
C3	0.804	0.804	-0.804
C4	-0.804	0.804	-0.804
C5	0.804	-0.804	0.804
C6	-0.804	-0.804	0.804
C7	0.804	-0.804	-0.804
C8	-0.804	-0.804	-0.804
H9	1.434	1.434	1.434
H10	-1.434	1.434	1.434
H11	1.434	1.434	-1.434
H12	-1.434	1.434	-1.434
H13	1.434	-1.434	1.434
H14	-1.434	-1.434	1.434
H15	1.434	-1.434	-1.434
H16	-1.434	-1.434	-1.434

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6090	1.6090	2.2754	1.6090	2.2754	2.2754	2.7868	1.0903	2.4090	2.4090	3.2276	2.4090	3.2276	3.2276	3.8771
C2	1.6090		2.2754	1.6090	2.2754	1.6090	2.7868	2.2754	2.4090	1.0903	3.2276	2.4090	3.2276	2.4090	3.8771	3.2276
C3	1.6090	2.2754		1.6090	2.2754	2.7868	1.6090	2.2754	2.4090	3.2276	1.0903	2.4090	3.2276	3.8771	2.4090	3.2276
C4	2.2754	1.6090	1.6090		2.7868	2.2754	2.2754	1.6090	3.2276	2.4090	2.4090	1.0903	3.8771	3.2276	3.2276	2.4090
C5	1.6090	2.2754	2.2754	2.7868		1.6090	1.6090	2.2754	2.4090	3.2276	3.2276	3.8771	1.0903	2.4090	2.4090	3.2276
C6	2.2754	1.6090	2.7868	2.2754	1.6090		2.2754	1.6090	3.2276	2.4090	3.8771	3.2276	2.4090	1.0903	3.2276	2.4090
C7	2.2754	2.7868	1.6090	2.2754	1.6090	2.2754		1.6090	3.2276	3.8771	2.4090	3.2276	2.4090	3.2276	1.0903	2.4090
C8	2.7868	2.2754	2.2754	1.6090	2.2754	1.6090	1.6090		3.8771	3.2276	3.2276	2.4090	3.2276	2.4090	2.4090	1.0903
H9	1.0903	2.4090	2.4090	3.2276	2.4090	3.2276	3.2276	3.8771		2.8679	2.8679	4.0559	2.8679	4.0559	4.0559	4.9674
H10	2.4090	1.0903	3.2276	2.4090	3.2276	2.4090	3.8771	3.2276	2.8679		4.0559	2.8679	4.0559	2.8679	4.9674	4.0559
H11	2.4090	3.2276	1.0903	2.4090	3.2276	3.8771	2.4090	3.2276	2.8679	4.0559		2.8679	4.0559	4.9674	2.8679	4.0559
H12	3.2276	2.4090	2.4090	1.0903	3.8771	3.2276	3.2276	2.4090	4.0559	2.8679	2.8679		4.9674	4.0559	4.0559	2.8679
H13	2.4090	3.2276	3.2276	3.8771	1.0903	2.4090	2.4090	3.2276	2.8679	4.0559	4.0559	4.9674		2.8679	2.8679	4.0559
H14	3.2276	2.4090	3.8771	3.2276	2.4090	1.0903	3.2276	2.4090	4.0559	2.8679	4.9674	4.0559	2.8679		4.0559	2.8679
H15	3.2276	3.8771	2.4090	3.2276	2.4090	3.2276	1.0903	2.4090	4.0559	4.9674	2.8679	4.0559	2.8679	4.0559		2.8679
H16	3.8771	3.2276	3.2276	2.4090	3.2276	2.4090	2.4090	1.0903	4.9674	4.0559	4.0559	2.8679	4.0559	2.8679	2.8679

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: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)