CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-308.232846
Energy at 298.15K	-308.243199
HF Energy	-307.393820
Nuclear repulsion energy	369.859258

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3282	3032	0.00
2	A_1g	1086	1003	0.00
3	A_2u	3246	2999	0.00
4	A_2u	1093	1009	0.00
5	E_g	1215	1123	0.00
5	E_g	1215	1123	0.00
6	E_g	979	905	0.00
6	E_g	979	905	0.00
7	E_u	1223	1130	0.00
7	E_u	1223	1130	0.00
8	E_u	652	602	0.00
8	E_u	652	602	0.00
9	T_1g	1234	1140	0.00
9	T_1g	1234	1140	0.00
9	T_1g	1234	1140	0.00
10	T_1u	3264	3015	109.53
10	T_1u	3264	3015	109.53
10	T_1u	3264	3015	109.53
11	T_1u	1370	1266	3.34
11	T_1u	1370	1266	3.34
11	T_1u	1370	1266	3.34
12	T_1u	925	854	9.13
12	T_1u	925	854	9.13
12	T_1u	925	854	9.13
13	T_2g	3256	3007	0.00
13	T_2g	3256	3007	0.00
13	T_2g	3256	3007	0.00
14	T_2g	1324	1223	0.00
14	T_2g	1324	1223	0.00
14	T_2g	1324	1223	0.00
15	T_2g	904	835	0.00
15	T_2g	904	835	0.00
15	T_2g	904	835	0.00
16	T_2g	711	657	0.00
16	T_2g	711	657	0.00
16	T_2g	711	657	0.00
17	T_2u	1173	1084	0.00
17	T_2u	1173	1084	0.00
17	T_2u	1173	1084	0.00
18	T_2u	905	836	0.00
18	T_2u	905	836	0.00
18	T_2u	905	836	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31022.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 28655.2 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 CID/6-31G*

A	B	C
0.11376	0.11376	0.11376

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

Geometric Data calculated at CID/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	0.779	0.779
C2	-0.779	0.779	0.779
C3	0.779	0.779	-0.779
C4	-0.779	0.779	-0.779
C5	0.779	-0.779	0.779
C6	-0.779	-0.779	0.779
C7	0.779	-0.779	-0.779
C8	-0.779	-0.779	-0.779
H9	1.405	1.405	1.405
H10	-1.405	1.405	1.405
H11	1.405	1.405	-1.405
H12	-1.405	1.405	-1.405
H13	1.405	-1.405	1.405
H14	-1.405	-1.405	1.405
H15	1.405	-1.405	-1.405
H16	-1.405	-1.405	-1.405

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5570	1.5570	2.2020	1.5570	2.2020	2.2020	2.6969	1.0845	2.3559	2.3559	3.1503	2.3559	3.1503	3.1503	3.7814
C2	1.5570		2.2020	1.5570	2.2020	1.5570	2.6969	2.2020	2.3559	1.0845	3.1503	2.3559	3.1503	2.3559	3.7814	3.1503
C3	1.5570	2.2020		1.5570	2.2020	2.6969	1.5570	2.2020	2.3559	3.1503	1.0845	2.3559	3.1503	3.7814	2.3559	3.1503
C4	2.2020	1.5570	1.5570		2.6969	2.2020	2.2020	1.5570	3.1503	2.3559	2.3559	1.0845	3.7814	3.1503	3.1503	2.3559
C5	1.5570	2.2020	2.2020	2.6969		1.5570	1.5570	2.2020	2.3559	3.1503	3.1503	3.7814	1.0845	2.3559	2.3559	3.1503
C6	2.2020	1.5570	2.6969	2.2020	1.5570		2.2020	1.5570	3.1503	2.3559	3.7814	3.1503	2.3559	1.0845	3.1503	2.3559
C7	2.2020	2.6969	1.5570	2.2020	1.5570	2.2020		1.5570	3.1503	3.7814	2.3559	3.1503	2.3559	3.1503	1.0845	2.3559
C8	2.6969	2.2020	2.2020	1.5570	2.2020	1.5570	1.5570		3.7814	3.1503	3.1503	2.3559	3.1503	2.3559	2.3559	1.0845
H9	1.0845	2.3559	2.3559	3.1503	2.3559	3.1503	3.1503	3.7814		2.8093	2.8093	3.9729	2.8093	3.9729	3.9729	4.8658
H10	2.3559	1.0845	3.1503	2.3559	3.1503	2.3559	3.7814	3.1503	2.8093		3.9729	2.8093	3.9729	2.8093	4.8658	3.9729
H11	2.3559	3.1503	1.0845	2.3559	3.1503	3.7814	2.3559	3.1503	2.8093	3.9729		2.8093	3.9729	4.8658	2.8093	3.9729
H12	3.1503	2.3559	2.3559	1.0845	3.7814	3.1503	3.1503	2.3559	3.9729	2.8093	2.8093		4.8658	3.9729	3.9729	2.8093
H13	2.3559	3.1503	3.1503	3.7814	1.0845	2.3559	2.3559	3.1503	2.8093	3.9729	3.9729	4.8658		2.8093	2.8093	3.9729
H14	3.1503	2.3559	3.7814	3.1503	2.3559	1.0845	3.1503	2.3559	3.9729	2.8093	4.8658	3.9729	2.8093		3.9729	2.8093
H15	3.1503	3.7814	2.3559	3.1503	2.3559	3.1503	1.0845	2.3559	3.9729	4.8658	2.8093	3.9729	2.8093	3.9729		2.8093
H16	3.7814	3.1503	3.1503	2.3559	3.1503	2.3559	2.3559	1.0845	4.8658	3.9729	3.9729	2.8093	3.9729	2.8093	2.8093

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: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)