CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-307.312002
Energy at 298.15K	-307.322107
HF Energy	-307.077537
Nuclear repulsion energy	362.107790

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 B2PLYP/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	3214	3214	0.00	388.85	0.00	0.00
2	A_1g	1000	1000	0.00	58.70	0.00	0.00
3	A_2u	3171	3171	0.00	0.00	0.09	0.17
4	A_2u	1090	1090	0.00	0.00	0.00	0.00
5	E_g	1129	1129	0.00	2.10	0.75	0.86
5	E_g	1129	1129	0.00	2.10	0.75	0.86
6	E_g	930	930	0.00	32.27	0.75	0.86
6	E_g	930	930	0.00	32.27	0.75	0.86
7	E_u	1215	1215	0.00	0.00	0.73	0.85
7	E_u	1215	1215	0.00	0.00	0.52	0.68
8	E_u	640	640	0.00	0.00	0.00	0.00
8	E_u	640	640	0.00	0.00	0.00	0.00
9	T_1g	1202	1202	0.00	0.00	0.62	0.77
9	T_1g	1202	1202	0.00	0.00	0.75	0.86
9	T_1g	1202	1202	0.00	0.00	0.58	0.73
10	T_1u	3191	3191	85.40	0.00	0.58	0.73
10	T_1u	3191	3191	85.40	0.00	0.74	0.85
10	T_1u	3191	3191	85.40	0.00	0.62	0.77
11	T_1u	1271	1271	6.88	0.00	0.49	0.66
11	T_1u	1271	1271	6.88	0.00	0.00	0.00
11	T_1u	1271	1271	6.88	0.00	0.63	0.77
12	T_1u	865	865	10.78	0.00	0.65	0.00
12	T_1u	865	865	10.78	0.00	0.00	0.00
12	T_1u	865	865	10.78	0.00	0.44	0.61
13	T_2g	3181	3181	0.00	183.35	0.75	0.86
13	T_2g	3181	3181	0.00	183.35	0.75	0.86
13	T_2g	3181	3181	0.00	183.35	0.75	0.86
14	T_2g	1228	1228	0.00	12.37	0.75	0.86
14	T_2g	1228	1228	0.00	12.37	0.75	0.86
14	T_2g	1228	1228	0.00	12.37	0.75	0.86
15	T_2g	843	843	0.00	9.08	0.75	0.86
15	T_2g	843	843	0.00	9.08	0.75	0.86
15	T_2g	843	843	0.00	9.08	0.75	0.86
16	T_2g	705	705	0.00	1.10	0.75	0.86
16	T_2g	705	705	0.00	1.10	0.75	0.86
16	T_2g	705	705	0.00	1.10	0.75	0.86
17	T_2u	1086	1086	0.00	0.00	0.00	0.00
17	T_2u	1086	1086	0.00	0.00	0.00	0.00
17	T_2u	1086	1086	0.00	0.00	0.00	0.00
18	T_2u	849	849	0.00	0.00	0.00	0.00
18	T_2u	849	849	0.00	0.00	0.00	0.00
18	T_2u	849	849	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29781.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29781.0 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 B2PLYP/3-21G

A	B	C
0.10886	0.10886	0.10886

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.798	0.798
C2	-0.798	0.798	0.798
C3	0.798	0.798	-0.798
C4	-0.798	0.798	-0.798
C5	0.798	-0.798	0.798
C6	-0.798	-0.798	0.798
C7	0.798	-0.798	-0.798
C8	-0.798	-0.798	-0.798
H9	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5953	1.5953	2.2561	1.5953	2.2561	2.2561	2.7632	1.0846	2.3915	2.3915	3.2035	2.3915	3.2035	3.2035	3.8478
C2	1.5953		2.2561	1.5953	2.2561	1.5953	2.7632	2.2561	2.3915	1.0846	3.2035	2.3915	3.2035	2.3915	3.8478	3.2035
C3	1.5953	2.2561		1.5953	2.2561	2.7632	1.5953	2.2561	2.3915	3.2035	1.0846	2.3915	3.2035	3.8478	2.3915	3.2035
C4	2.2561	1.5953	1.5953		2.7632	2.2561	2.2561	1.5953	3.2035	2.3915	2.3915	1.0846	3.8478	3.2035	3.2035	2.3915
C5	1.5953	2.2561	2.2561	2.7632		1.5953	1.5953	2.2561	2.3915	3.2035	3.2035	3.8478	1.0846	2.3915	2.3915	3.2035
C6	2.2561	1.5953	2.7632	2.2561	1.5953		2.2561	1.5953	3.2035	2.3915	3.8478	3.2035	2.3915	1.0846	3.2035	2.3915
C7	2.2561	2.7632	1.5953	2.2561	1.5953	2.2561		1.5953	3.2035	3.8478	2.3915	3.2035	2.3915	3.2035	1.0846	2.3915
C8	2.7632	2.2561	2.2561	1.5953	2.2561	1.5953	1.5953		3.8478	3.2035	3.2035	2.3915	3.2035	2.3915	2.3915	1.0846
H9	1.0846	2.3915	2.3915	3.2035	2.3915	3.2035	3.2035	3.8478		2.8477	2.8477	4.0273	2.8477	4.0273	4.0273	4.9324
H10	2.3915	1.0846	3.2035	2.3915	3.2035	2.3915	3.8478	3.2035	2.8477		4.0273	2.8477	4.0273	2.8477	4.9324	4.0273
H11	2.3915	3.2035	1.0846	2.3915	3.2035	3.8478	2.3915	3.2035	2.8477	4.0273		2.8477	4.0273	4.9324	2.8477	4.0273
H12	3.2035	2.3915	2.3915	1.0846	3.8478	3.2035	3.2035	2.3915	4.0273	2.8477	2.8477		4.9324	4.0273	4.0273	2.8477
H13	2.3915	3.2035	3.2035	3.8478	1.0846	2.3915	2.3915	3.2035	2.8477	4.0273	4.0273	4.9324		2.8477	2.8477	4.0273
H14	3.2035	2.3915	3.8478	3.2035	2.3915	1.0846	3.2035	2.3915	4.0273	2.8477	4.9324	4.0273	2.8477		4.0273	2.8477
H15	3.2035	3.8478	2.3915	3.2035	2.3915	3.2035	1.0846	2.3915	4.0273	4.9324	2.8477	4.0273	2.8477	4.0273		2.8477
H16	3.8478	3.2035	3.2035	2.3915	3.2035	2.3915	2.3915	1.0846	4.9324	4.0273	4.0273	2.8477	4.0273	2.8477	2.8477

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 B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.153
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	C	-0.153
8	C	-0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153

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	-47.039	0.000	0.000
y	0.000	-47.039	0.000
z	0.000	0.000	-47.039

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	9.383	0.000	0.000
y	0.000	9.383	0.000
z	0.000	0.000	9.383

<r²> (average value of r²) Å²

<r²>	169.658
(<r²>)^1/2	13.025

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/3-21G

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cubane)