CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-309.479913
Energy at 298.15K	-309.489910
HF Energy	-309.479913
Nuclear repulsion energy	366.560774

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 B3LYP/6-31+G**

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	3135	3023	0.00	760.70	0.00	0.00
2	A_1g	1015	978	0.00	65.86	0.00	0.00
3	A_2u	3099	2988	0.00	0.00	0.00	0.00
4	A_2u	1038	1001	0.00	0.00	0.00	0.00
5	E_g	1117	1077	0.00	0.08	0.75	0.86
5	E_g	1117	1077	0.00	0.08	0.75	0.86
6	E_g	916	884	0.00	30.37	0.75	0.86
6	E_g	916	884	0.00	30.37	0.75	0.86
7	E_u	1189	1147	0.00	0.00	0.00	0.00
7	E_u	1189	1147	0.00	0.00	0.00	0.00
8	E_u	620	598	0.00	0.00	0.00	0.00
8	E_u	620	598	0.00	0.00	0.00	0.00
9	T_1g	1163	1121	0.00	0.00	0.00	0.00
9	T_1g	1163	1121	0.00	0.00	0.00	0.00
9	T_1g	1163	1121	0.00	0.00	0.00	0.00
10	T_1u	3117	3005	151.57	0.00	0.00	0.00
10	T_1u	3117	3005	151.57	0.00	0.00	0.00
10	T_1u	3117	3005	151.57	0.00	0.00	0.00
11	T_1u	1272	1226	4.83	0.00	0.00	0.00
11	T_1u	1272	1226	4.83	0.00	0.00	0.00
11	T_1u	1272	1226	4.83	0.00	0.00	0.00
12	T_1u	866	835	10.06	0.00	0.00	0.00
12	T_1u	866	835	10.06	0.00	0.00	0.00
12	T_1u	866	835	10.06	0.00	0.00	0.00
13	T_2g	3109	2998	0.00	284.83	0.75	0.86
13	T_2g	3109	2998	0.00	284.83	0.75	0.86
13	T_2g	3109	2998	0.00	284.83	0.75	0.86
14	T_2g	1229	1185	0.00	6.82	0.75	0.86
14	T_2g	1229	1185	0.00	6.82	0.75	0.86
14	T_2g	1229	1185	0.00	6.82	0.75	0.86
15	T_2g	840	810	0.00	3.21	0.75	0.86
15	T_2g	840	810	0.00	3.21	0.75	0.86
15	T_2g	840	810	0.00	3.21	0.75	0.86
16	T_2g	681	657	0.00	1.68	0.75	0.86
16	T_2g	681	657	0.00	1.68	0.75	0.86
16	T_2g	681	657	0.00	1.68	0.75	0.86
17	T_2u	1074	1036	0.00	0.00	0.00	0.00
17	T_2u	1074	1036	0.00	0.00	0.00	0.00
17	T_2u	1074	1036	0.00	0.00	0.00	0.00
18	T_2u	842	811	0.00	0.00	0.00	0.00
18	T_2u	842	811	0.00	0.00	0.00	0.00
18	T_2u	842	811	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29271.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 28223.5 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 B3LYP/6-31+G**

A	B	C
0.11172	0.11172	0.11172

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.786	0.786
C2	-0.786	0.786	0.786
C3	0.786	0.786	-0.786
C4	-0.786	0.786	-0.786
C5	0.786	-0.786	0.786
C6	-0.786	-0.786	0.786
C7	0.786	-0.786	-0.786
C8	-0.786	-0.786	-0.786
H9	1.416	1.416	1.416
H10	-1.416	1.416	1.416
H11	1.416	1.416	-1.416
H12	-1.416	1.416	-1.416
H13	1.416	-1.416	1.416
H14	-1.416	-1.416	1.416
H15	1.416	-1.416	-1.416
H16	-1.416	-1.416	-1.416

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5716	1.5716	2.2226	1.5716	2.2226	2.2226	2.7221	1.0916	2.3754	2.3754	3.1770	2.3754	3.1770	3.1770	3.8137
C2	1.5716		2.2226	1.5716	2.2226	1.5716	2.7221	2.2226	2.3754	1.0916	3.1770	2.3754	3.1770	2.3754	3.8137	3.1770
C3	1.5716	2.2226		1.5716	2.2226	2.7221	1.5716	2.2226	2.3754	3.1770	1.0916	2.3754	3.1770	3.8137	2.3754	3.1770
C4	2.2226	1.5716	1.5716		2.7221	2.2226	2.2226	1.5716	3.1770	2.3754	2.3754	1.0916	3.8137	3.1770	3.1770	2.3754
C5	1.5716	2.2226	2.2226	2.7221		1.5716	1.5716	2.2226	2.3754	3.1770	3.1770	3.8137	1.0916	2.3754	2.3754	3.1770
C6	2.2226	1.5716	2.7221	2.2226	1.5716		2.2226	1.5716	3.1770	2.3754	3.8137	3.1770	2.3754	1.0916	3.1770	2.3754
C7	2.2226	2.7221	1.5716	2.2226	1.5716	2.2226		1.5716	3.1770	3.8137	2.3754	3.1770	2.3754	3.1770	1.0916	2.3754
C8	2.7221	2.2226	2.2226	1.5716	2.2226	1.5716	1.5716		3.8137	3.1770	3.1770	2.3754	3.1770	2.3754	2.3754	1.0916
H9	1.0916	2.3754	2.3754	3.1770	2.3754	3.1770	3.1770	3.8137		2.8321	2.8321	4.0052	2.8321	4.0052	4.0052	4.9053
H10	2.3754	1.0916	3.1770	2.3754	3.1770	2.3754	3.8137	3.1770	2.8321		4.0052	2.8321	4.0052	2.8321	4.9053	4.0052
H11	2.3754	3.1770	1.0916	2.3754	3.1770	3.8137	2.3754	3.1770	2.8321	4.0052		2.8321	4.0052	4.9053	2.8321	4.0052
H12	3.1770	2.3754	2.3754	1.0916	3.8137	3.1770	3.1770	2.3754	4.0052	2.8321	2.8321		4.9053	4.0052	4.0052	2.8321
H13	2.3754	3.1770	3.1770	3.8137	1.0916	2.3754	2.3754	3.1770	2.8321	4.0052	4.0052	4.9053		2.8321	2.8321	4.0052
H14	3.1770	2.3754	3.8137	3.1770	2.3754	1.0916	3.1770	2.3754	4.0052	2.8321	4.9053	4.0052	2.8321		4.0052	2.8321
H15	3.1770	3.8137	2.3754	3.1770	2.3754	3.1770	1.0916	2.3754	4.0052	4.9053	2.8321	4.0052	2.8321	4.0052		2.8321
H16	3.8137	3.1770	3.1770	2.3754	3.1770	2.3754	2.3754	1.0916	4.9053	4.0052	4.0052	2.8321	4.0052	2.8321	2.8321

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
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	C	-0.109
8	C	-0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.233	0.000	0.000
y	0.000	-47.233	0.000
z	0.000	0.000	-47.233

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.094	0.000	0.000
y	0.000	11.094	0.000
z	0.000	0.000	11.094

<r²> (average value of r²) Å²

<r²>	166.543
(<r²>)^1/2	12.905

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)