CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-308.536602
Energy at 298.15K	-308.546659
HF Energy	-307.412505
Nuclear repulsion energy	364.767655

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3173	3036	0.00
2	A_1g	1036	991	0.00
3	A_2u	3138	3002	0.00
4	A_2u	1043	998	0.00
5	E_g	1143	1093	0.00
5	E_g	1143	1093	0.00
6	E_g	920	880	0.00
6	E_g	920	880	0.00
7	E_u	1169	1118	0.00
7	E_u	1169	1118	0.00
8	E_u	624	597	0.00
8	E_u	624	597	0.00
9	T_1g	1162	1112	0.00
9	T_1g	1162	1112	0.00
9	T_1g	1162	1112	0.00
10	T_1u	3155	3018	99.85
10	T_1u	3155	3018	99.85
10	T_1u	3155	3018	99.85
11	T_1u	1284	1228	2.69
11	T_1u	1284	1228	2.69
11	T_1u	1284	1228	2.69
12	T_1u	874	836	8.10
12	T_1u	874	836	8.10
12	T_1u	874	836	8.10
13	T_2g	3147	3010	0.00
13	T_2g	3147	3010	0.00
13	T_2g	3147	3010	0.00
14	T_2g	1247	1193	0.00
14	T_2g	1247	1193	0.00
14	T_2g	1247	1193	0.00
15	T_2g	846	809	0.00
15	T_2g	846	809	0.00
15	T_2g	846	809	0.00
16	T_2g	674	644	0.00
16	T_2g	674	644	0.00
16	T_2g	674	644	0.00
17	T_2u	1102	1054	0.00
17	T_2u	1102	1054	0.00
17	T_2u	1102	1054	0.00
18	T_2u	842	806	0.00
18	T_2u	842	806	0.00
18	T_2u	842	806	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29546.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28267.5 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 CCD/cc-pVDZ

A	B	C
0.11066	0.11066	0.11066

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.789	0.789
C2	-0.789	0.789	0.789
C3	0.789	0.789	-0.789
C4	-0.789	0.789	-0.789
C5	0.789	-0.789	0.789
C6	-0.789	-0.789	0.789
C7	0.789	-0.789	-0.789
C8	-0.789	-0.789	-0.789
H9	1.425	1.425	1.425
H10	-1.425	1.425	1.425
H11	1.425	1.425	-1.425
H12	-1.425	1.425	-1.425
H13	1.425	-1.425	1.425
H14	-1.425	-1.425	1.425
H15	1.425	-1.425	-1.425
H16	-1.425	-1.425	-1.425

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5785	1.5785	2.2324	1.5785	2.2324	2.2324	2.7341	1.1008	2.3895	2.3895	3.1950	2.3895	3.1950	3.1950	3.8349
C2	1.5785		2.2324	1.5785	2.2324	1.5785	2.7341	2.2324	2.3895	1.1008	3.1950	2.3895	3.1950	2.3895	3.8349	3.1950
C3	1.5785	2.2324		1.5785	2.2324	2.7341	1.5785	2.2324	2.3895	3.1950	1.1008	2.3895	3.1950	3.8349	2.3895	3.1950
C4	2.2324	1.5785	1.5785		2.7341	2.2324	2.2324	1.5785	3.1950	2.3895	2.3895	1.1008	3.8349	3.1950	3.1950	2.3895
C5	1.5785	2.2324	2.2324	2.7341		1.5785	1.5785	2.2324	2.3895	3.1950	3.1950	3.8349	1.1008	2.3895	2.3895	3.1950
C6	2.2324	1.5785	2.7341	2.2324	1.5785		2.2324	1.5785	3.1950	2.3895	3.8349	3.1950	2.3895	1.1008	3.1950	2.3895
C7	2.2324	2.7341	1.5785	2.2324	1.5785	2.2324		1.5785	3.1950	3.8349	2.3895	3.1950	2.3895	3.1950	1.1008	2.3895
C8	2.7341	2.2324	2.2324	1.5785	2.2324	1.5785	1.5785		3.8349	3.1950	3.1950	2.3895	3.1950	2.3895	2.3895	1.1008
H9	1.1008	2.3895	2.3895	3.1950	2.3895	3.1950	3.1950	3.8349		2.8496	2.8496	4.0300	2.8496	4.0300	4.0300	4.9357
H10	2.3895	1.1008	3.1950	2.3895	3.1950	2.3895	3.8349	3.1950	2.8496		4.0300	2.8496	4.0300	2.8496	4.9357	4.0300
H11	2.3895	3.1950	1.1008	2.3895	3.1950	3.8349	2.3895	3.1950	2.8496	4.0300		2.8496	4.0300	4.9357	2.8496	4.0300
H12	3.1950	2.3895	2.3895	1.1008	3.8349	3.1950	3.1950	2.3895	4.0300	2.8496	2.8496		4.9357	4.0300	4.0300	2.8496
H13	2.3895	3.1950	3.1950	3.8349	1.1008	2.3895	2.3895	3.1950	2.8496	4.0300	4.0300	4.9357		2.8496	2.8496	4.0300
H14	3.1950	2.3895	3.8349	3.1950	2.3895	1.1008	3.1950	2.3895	4.0300	2.8496	4.9357	4.0300	2.8496		4.0300	2.8496
H15	3.1950	3.8349	2.3895	3.1950	2.3895	3.1950	1.1008	2.3895	4.0300	4.9357	2.8496	4.0300	2.8496	4.0300		2.8496
H16	3.8349	3.1950	3.1950	2.3895	3.1950	2.3895	2.3895	1.1008	4.9357	4.0300	4.0300	2.8496	4.0300	2.8496	2.8496

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: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)