CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-305.713338
Energy at 298.15K	-305.723362
HF Energy	-305.713338
Nuclear repulsion energy	364.409760

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 B3PW91/STO-3G

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	3458	3061	0.00	200.74	0.00	0.00
2	A_1g	1121	992	0.00	34.82	0.00	0.00
3	A_2u	3420	3026	0.00	0.00	0.00	0.00
4	A_2u	1141	1010	0.00	0.00	0.00	0.00
5	E_g	1263	1117	0.00	0.03	0.75	0.86
5	E_g	1263	1117	0.00	0.03	0.75	0.86
6	E_g	1008	892	0.00	38.03	0.75	0.86
6	E_g	1008	892	0.00	38.03	0.75	0.86
7	E_u	1265	1120	0.00	0.00	0.00	0.00
7	E_u	1265	1120	0.00	0.00	0.00	0.00
8	E_u	683	605	0.00	0.00	0.00	0.00
8	E_u	683	605	0.00	0.00	0.00	0.00
9	T_1g	1242	1099	0.00	0.00	0.00	0.00
9	T_1g	1242	1099	0.00	0.00	0.00	0.00
9	T_1g	1242	1099	0.00	0.00	0.00	0.00
10	T_1u	3440	3045	1.35	0.00	0.00	0.00
10	T_1u	3440	3045	1.35	0.00	0.00	0.00
10	T_1u	3440	3045	1.35	0.00	0.00	0.00
11	T_1u	1395	1235	0.64	0.00	0.00	0.00
11	T_1u	1395	1235	0.64	0.00	0.00	0.00
11	T_1u	1395	1235	0.64	0.00	0.00	0.00
12	T_1u	954	844	0.67	0.00	0.00	0.00
12	T_1u	954	844	0.67	0.00	0.00	0.00
12	T_1u	954	844	0.67	0.00	0.00	0.00
13	T_2g	3430	3036	0.00	95.55	0.75	0.86
13	T_2g	3430	3036	0.00	95.55	0.75	0.86
13	T_2g	3430	3036	0.00	95.55	0.75	0.86
14	T_2g	1387	1227	0.00	12.21	0.75	0.86
14	T_2g	1387	1227	0.00	12.21	0.75	0.86
14	T_2g	1387	1227	0.00	12.21	0.75	0.86
15	T_2g	939	831	0.00	9.99	0.75	0.86
15	T_2g	939	831	0.00	9.99	0.75	0.86
15	T_2g	939	831	0.00	9.99	0.75	0.86
16	T_2g	763	676	0.00	1.00	0.75	0.86
16	T_2g	763	676	0.00	1.00	0.75	0.86
16	T_2g	763	676	0.00	1.00	0.75	0.86
17	T_2u	1241	1099	0.00	0.00	0.00	0.00
17	T_2u	1241	1099	0.00	0.00	0.00	0.00
17	T_2u	1241	1099	0.00	0.00	0.00	0.00
18	T_2u	953	843	0.00	0.00	0.00	0.00
18	T_2u	953	843	0.00	0.00	0.00	0.00
18	T_2u	953	843	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32405.8 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 28679.1 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 B3PW91/STO-3G

A	B	C
0.11044	0.11044	0.11044

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.790	0.790
C2	-0.790	0.790	0.790
C3	0.790	0.790	-0.790
C4	-0.790	0.790	-0.790
C5	0.790	-0.790	0.790
C6	-0.790	-0.790	0.790
C7	0.790	-0.790	-0.790
C8	-0.790	-0.790	-0.790
H9	1.426	1.426	1.426
H10	-1.426	1.426	1.426
H11	1.426	1.426	-1.426
H12	-1.426	1.426	-1.426
H13	1.426	-1.426	1.426
H14	-1.426	-1.426	1.426
H15	1.426	-1.426	-1.426
H16	-1.426	-1.426	-1.426

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5802	1.5802	2.2348	1.5802	2.2348	2.2348	2.7370	1.1012	2.3915	2.3915	3.1977	2.3915	3.1977	3.1977	3.8382
C2	1.5802		2.2348	1.5802	2.2348	1.5802	2.7370	2.2348	2.3915	1.1012	3.1977	2.3915	3.1977	2.3915	3.8382	3.1977
C3	1.5802	2.2348		1.5802	2.2348	2.7370	1.5802	2.2348	2.3915	3.1977	1.1012	2.3915	3.1977	3.8382	2.3915	3.1977
C4	2.2348	1.5802	1.5802		2.7370	2.2348	2.2348	1.5802	3.1977	2.3915	2.3915	1.1012	3.8382	3.1977	3.1977	2.3915
C5	1.5802	2.2348	2.2348	2.7370		1.5802	1.5802	2.2348	2.3915	3.1977	3.1977	3.8382	1.1012	2.3915	2.3915	3.1977
C6	2.2348	1.5802	2.7370	2.2348	1.5802		2.2348	1.5802	3.1977	2.3915	3.8382	3.1977	2.3915	1.1012	3.1977	2.3915
C7	2.2348	2.7370	1.5802	2.2348	1.5802	2.2348		1.5802	3.1977	3.8382	2.3915	3.1977	2.3915	3.1977	1.1012	2.3915
C8	2.7370	2.2348	2.2348	1.5802	2.2348	1.5802	1.5802		3.8382	3.1977	3.1977	2.3915	3.1977	2.3915	2.3915	1.1012
H9	1.1012	2.3915	2.3915	3.1977	2.3915	3.1977	3.1977	3.8382		2.8518	2.8518	4.0330	2.8518	4.0330	4.0330	4.9394
H10	2.3915	1.1012	3.1977	2.3915	3.1977	2.3915	3.8382	3.1977	2.8518		4.0330	2.8518	4.0330	2.8518	4.9394	4.0330
H11	2.3915	3.1977	1.1012	2.3915	3.1977	3.8382	2.3915	3.1977	2.8518	4.0330		2.8518	4.0330	4.9394	2.8518	4.0330
H12	3.1977	2.3915	2.3915	1.1012	3.8382	3.1977	3.1977	2.3915	4.0330	2.8518	2.8518		4.9394	4.0330	4.0330	2.8518
H13	2.3915	3.1977	3.1977	3.8382	1.1012	2.3915	2.3915	3.1977	2.8518	4.0330	4.0330	4.9394		2.8518	2.8518	4.0330
H14	3.1977	2.3915	3.8382	3.1977	2.3915	1.1012	3.1977	2.3915	4.0330	2.8518	4.9394	4.0330	2.8518		4.0330	2.8518
H15	3.1977	3.8382	2.3915	3.1977	2.3915	3.1977	1.1012	2.3915	4.0330	4.9394	2.8518	4.0330	2.8518	4.0330		2.8518
H16	3.8382	3.1977	3.1977	2.3915	3.1977	2.3915	2.3915	1.1012	4.9394	4.0330	4.0330	2.8518	4.0330	2.8518	2.8518

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 B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	C	-0.074
4	C	-0.074
5	C	-0.074
6	C	-0.074
7	C	-0.074
8	C	-0.074
9	H	0.074
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.074
14	H	0.074
15	H	0.074
16	H	0.074

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	-43.422	0.000	0.000
y	0.000	-43.422	0.000
z	0.000	0.000	-43.422

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	5.538	0.000	0.000
y	0.000	5.538	0.000
z	0.000	0.000	5.538

<r²> (average value of r²) Å²

<r²>	165.812
(<r²>)^1/2	12.877

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3PW91/STO-3G

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)