CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-307.787129
Energy at 298.15K	-307.797289
HF Energy	-307.787129
Nuclear repulsion energy	362.697882

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 B3LYPultrafine/3-21G

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	3192	3080	0.00	406.43	0.00	0.00
2	A_1g	1006	971	0.00	58.59	0.00	0.00
3	A_2u	3149	3039	0.00	0.00	0.00	0.00
4	A_2u	1107	1068	0.00	0.00	0.00	0.00
5	E_g	1119	1079	0.00	1.54	0.75	0.86
5	E_g	1119	1079	0.00	1.54	0.75	0.86
6	E_g	929	897	0.00	33.15	0.75	0.86
6	E_g	929	897	0.00	33.15	0.75	0.86
7	E_u	1244	1201	0.00	0.00	0.00	0.00
7	E_u	1244	1201	0.00	0.00	0.00	0.00
8	E_u	654	631	0.00	0.00	0.00	0.00
8	E_u	654	631	0.00	0.00	0.00	0.00
9	T_1g	1197	1155	0.00	0.00	0.00	0.00
9	T_1g	1197	1155	0.00	0.00	0.00	0.00
9	T_1g	1197	1155	0.00	0.00	0.00	0.00
10	T_1u	3169	3057	92.07	0.00	0.00	0.00
10	T_1u	3169	3057	92.07	0.00	0.00	0.00
10	T_1u	3169	3057	92.07	0.00	0.00	0.00
11	T_1u	1262	1218	7.51	0.00	0.00	0.00
11	T_1u	1262	1218	7.51	0.00	0.00	0.00
11	T_1u	1262	1218	7.51	0.00	0.00	0.00
12	T_1u	872	842	11.36	0.00	0.00	0.00
12	T_1u	872	842	11.36	0.00	0.00	0.00
12	T_1u	872	842	11.36	0.00	0.00	0.00
13	T_2g	3159	3048	0.00	191.01	0.75	0.86
13	T_2g	3159	3048	0.00	191.01	0.75	0.86
13	T_2g	3159	3048	0.00	191.01	0.75	0.86
14	T_2g	1229	1186	0.00	11.73	0.75	0.86
14	T_2g	1229	1186	0.00	11.73	0.75	0.86
14	T_2g	1229	1186	0.00	11.73	0.75	0.86
15	T_2g	850	820	0.00	9.72	0.75	0.86
15	T_2g	850	820	0.00	9.72	0.75	0.86
15	T_2g	850	820	0.00	9.72	0.75	0.86
16	T_2g	724	698	0.00	0.95	0.75	0.86
16	T_2g	724	698	0.00	0.95	0.75	0.86
16	T_2g	724	698	0.00	0.95	0.75	0.86
17	T_2u	1081	1043	0.00	0.00	0.00	0.00
17	T_2u	1081	1043	0.00	0.00	0.00	0.00
17	T_2u	1081	1043	0.00	0.00	0.00	0.00
18	T_2u	852	822	0.00	0.00	0.00	0.00
18	T_2u	852	822	0.00	0.00	0.00	0.00
18	T_2u	852	822	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29764.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 28719.9 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 B3LYPultrafine/3-21G

A	B	C
0.10924	0.10924	0.10924

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.796	0.796
C2	-0.796	0.796	0.796
C3	0.796	0.796	-0.796
C4	-0.796	0.796	-0.796
C5	0.796	-0.796	0.796
C6	-0.796	-0.796	0.796
C7	0.796	-0.796	-0.796
C8	-0.796	-0.796	-0.796
H9	1.423	1.423	1.423
H10	-1.423	1.423	1.423
H11	1.423	1.423	-1.423
H12	-1.423	1.423	-1.423
H13	1.423	-1.423	1.423
H14	-1.423	-1.423	1.423
H15	1.423	-1.423	-1.423
H16	-1.423	-1.423	-1.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5921	1.5921	2.2516	1.5921	2.2516	2.2516	2.7576	1.0858	2.3895	2.3895	3.2001	2.3895	3.2001	3.2001	3.8433
C2	1.5921		2.2516	1.5921	2.2516	1.5921	2.7576	2.2516	2.3895	1.0858	3.2001	2.3895	3.2001	2.3895	3.8433	3.2001
C3	1.5921	2.2516		1.5921	2.2516	2.7576	1.5921	2.2516	2.3895	3.2001	1.0858	2.3895	3.2001	3.8433	2.3895	3.2001
C4	2.2516	1.5921	1.5921		2.7576	2.2516	2.2516	1.5921	3.2001	2.3895	2.3895	1.0858	3.8433	3.2001	3.2001	2.3895
C5	1.5921	2.2516	2.2516	2.7576		1.5921	1.5921	2.2516	2.3895	3.2001	3.2001	3.8433	1.0858	2.3895	2.3895	3.2001
C6	2.2516	1.5921	2.7576	2.2516	1.5921		2.2516	1.5921	3.2001	2.3895	3.8433	3.2001	2.3895	1.0858	3.2001	2.3895
C7	2.2516	2.7576	1.5921	2.2516	1.5921	2.2516		1.5921	3.2001	3.8433	2.3895	3.2001	2.3895	3.2001	1.0858	2.3895
C8	2.7576	2.2516	2.2516	1.5921	2.2516	1.5921	1.5921		3.8433	3.2001	3.2001	2.3895	3.2001	2.3895	2.3895	1.0858
H9	1.0858	2.3895	2.3895	3.2001	2.3895	3.2001	3.2001	3.8433		2.8458	2.8458	4.0246	2.8458	4.0246	4.0246	4.9291
H10	2.3895	1.0858	3.2001	2.3895	3.2001	2.3895	3.8433	3.2001	2.8458		4.0246	2.8458	4.0246	2.8458	4.9291	4.0246
H11	2.3895	3.2001	1.0858	2.3895	3.2001	3.8433	2.3895	3.2001	2.8458	4.0246		2.8458	4.0246	4.9291	2.8458	4.0246
H12	3.2001	2.3895	2.3895	1.0858	3.8433	3.2001	3.2001	2.3895	4.0246	2.8458	2.8458		4.9291	4.0246	4.0246	2.8458
H13	2.3895	3.2001	3.2001	3.8433	1.0858	2.3895	2.3895	3.2001	2.8458	4.0246	4.0246	4.9291		2.8458	2.8458	4.0246
H14	3.2001	2.3895	3.8433	3.2001	2.3895	1.0858	3.2001	2.3895	4.0246	2.8458	4.9291	4.0246	2.8458		4.0246	2.8458
H15	3.2001	3.8433	2.3895	3.2001	2.3895	3.2001	1.0858	2.3895	4.0246	4.9291	2.8458	4.0246	2.8458	4.0246		2.8458
H16	3.8433	3.2001	3.2001	2.3895	3.2001	2.3895	2.3895	1.0858	4.9291	4.0246	4.0246	2.8458	4.0246	2.8458	2.8458

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 B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.143
3	C	-0.143
4	C	-0.143
5	C	-0.143
6	C	-0.143
7	C	-0.143
8	C	-0.143
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.143

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	-46.549	0.000	0.000
y	0.000	-46.549	0.000
z	0.000	0.000	-46.549

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	9.417	0.000	0.000
y	0.000	9.417	0.000
z	0.000	0.000	9.417

<r²> (average value of r²) Å²

<r²>	168.916
(<r²>)^1/2	12.997

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cubane)