CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-309.478614
Energy at 298.15K	-309.488603
HF Energy	-309.478614
Nuclear repulsion energy	366.023911

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/cc-pVDZ

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	3124	3030	0.00	634.36	0.00	0.00
2	A_1g	1022	992	0.00	56.02	0.00	0.00
3	A_2u	3088	2996	0.00	0.00	0.00	0.00
4	A_2u	1046	1014	0.00	0.00	0.00	0.00
5	E_g	1111	1078	0.00	0.34	0.75	0.86
5	E_g	1111	1078	0.00	0.34	0.75	0.86
6	E_g	904	877	0.00	37.53	0.75	0.86
6	E_g	904	877	0.00	37.53	0.75	0.86
7	E_u	1173	1138	0.00	0.00	0.00	0.00
7	E_u	1173	1138	0.00	0.00	0.00	0.00
8	E_u	622	604	0.00	0.00	0.00	0.00
8	E_u	622	604	0.00	0.00	0.00	0.00
9	T_1g	1150	1116	0.00	0.00	0.00	0.00
9	T_1g	1150	1116	0.00	0.00	0.00	0.00
9	T_1g	1150	1116	0.00	0.00	0.00	0.00
10	T_1u	3105	3012	133.75	0.00	0.00	0.00
10	T_1u	3105	3012	133.75	0.00	0.00	0.00
10	T_1u	3105	3012	133.75	0.00	0.00	0.00
11	T_1u	1262	1224	2.37	0.00	0.00	0.00
11	T_1u	1262	1224	2.37	0.00	0.00	0.00
11	T_1u	1262	1224	2.37	0.00	0.00	0.00
12	T_1u	862	836	7.34	0.00	0.00	0.00
12	T_1u	862	836	7.34	0.00	0.00	0.00
12	T_1u	862	836	7.34	0.00	0.00	0.00
13	T_2g	3098	3005	0.00	276.45	0.75	0.86
13	T_2g	3098	3005	0.00	276.45	0.75	0.86
13	T_2g	3098	3005	0.00	276.45	0.75	0.86
14	T_2g	1223	1187	0.00	11.07	0.75	0.86
14	T_2g	1223	1187	0.00	11.07	0.75	0.86
14	T_2g	1223	1187	0.00	11.07	0.75	0.86
15	T_2g	836	811	0.00	7.25	0.75	0.86
15	T_2g	836	811	0.00	7.25	0.75	0.86
15	T_2g	836	811	0.00	7.25	0.75	0.86
16	T_2g	679	659	0.00	0.38	0.75	0.86
16	T_2g	679	659	0.00	0.38	0.75	0.86
16	T_2g	679	659	0.00	0.38	0.75	0.86
17	T_2u	1072	1039	0.00	0.00	0.00	0.00
17	T_2u	1072	1039	0.00	0.00	0.00	0.00
17	T_2u	1072	1039	0.00	0.00	0.00	0.00
18	T_2u	828	804	0.00	0.00	0.00	0.00
18	T_2u	828	804	0.00	0.00	0.00	0.00
18	T_2u	828	804	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29123.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 28249.4 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/cc-pVDZ

A	B	C
0.11143	0.11143	0.11143

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

Geometric Data calculated at B3LYP/cc-pVDZ

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	1.420	1.420	1.420
H10	-1.420	1.420	1.420
H11	1.420	1.420	-1.420
H12	-1.420	1.420	-1.420
H13	1.420	-1.420	1.420
H14	-1.420	-1.420	1.420
H15	1.420	-1.420	-1.420
H16	-1.420	-1.420	-1.420

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5729	1.5729	2.2245	1.5729	2.2245	2.2245	2.7244	1.0979	2.3819	2.3819	3.1846	2.3819	3.1846	3.1846	3.8223
C2	1.5729		2.2245	1.5729	2.2245	1.5729	2.7244	2.2245	2.3819	1.0979	3.1846	2.3819	3.1846	2.3819	3.8223	3.1846
C3	1.5729	2.2245		1.5729	2.2245	2.7244	1.5729	2.2245	2.3819	3.1846	1.0979	2.3819	3.1846	3.8223	2.3819	3.1846
C4	2.2245	1.5729	1.5729		2.7244	2.2245	2.2245	1.5729	3.1846	2.3819	2.3819	1.0979	3.8223	3.1846	3.1846	2.3819
C5	1.5729	2.2245	2.2245	2.7244		1.5729	1.5729	2.2245	2.3819	3.1846	3.1846	3.8223	1.0979	2.3819	2.3819	3.1846
C6	2.2245	1.5729	2.7244	2.2245	1.5729		2.2245	1.5729	3.1846	2.3819	3.8223	3.1846	2.3819	1.0979	3.1846	2.3819
C7	2.2245	2.7244	1.5729	2.2245	1.5729	2.2245		1.5729	3.1846	3.8223	2.3819	3.1846	2.3819	3.1846	1.0979	2.3819
C8	2.7244	2.2245	2.2245	1.5729	2.2245	1.5729	1.5729		3.8223	3.1846	3.1846	2.3819	3.1846	2.3819	2.3819	1.0979
H9	1.0979	2.3819	2.3819	3.1846	2.3819	3.1846	3.1846	3.8223		2.8406	2.8406	4.0173	2.8406	4.0173	4.0173	4.9201
H10	2.3819	1.0979	3.1846	2.3819	3.1846	2.3819	3.8223	3.1846	2.8406		4.0173	2.8406	4.0173	2.8406	4.9201	4.0173
H11	2.3819	3.1846	1.0979	2.3819	3.1846	3.8223	2.3819	3.1846	2.8406	4.0173		2.8406	4.0173	4.9201	2.8406	4.0173
H12	3.1846	2.3819	2.3819	1.0979	3.8223	3.1846	3.1846	2.3819	4.0173	2.8406	2.8406		4.9201	4.0173	4.0173	2.8406
H13	2.3819	3.1846	3.1846	3.8223	1.0979	2.3819	2.3819	3.1846	2.8406	4.0173	4.0173	4.9201		2.8406	2.8406	4.0173
H14	3.1846	2.3819	3.8223	3.1846	2.3819	1.0979	3.1846	2.3819	4.0173	2.8406	4.9201	4.0173	2.8406		4.0173	2.8406
H15	3.1846	3.8223	2.3819	3.1846	2.3819	3.1846	1.0979	2.3819	4.0173	4.9201	2.8406	4.0173	2.8406	4.0173		2.8406
H16	3.8223	3.1846	3.1846	2.3819	3.1846	2.3819	2.3819	1.0979	4.9201	4.0173	4.0173	2.8406	4.0173	2.8406	2.8406

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/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.059
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	-0.059
10	H	-0.059
11	H	-0.059
12	H	-0.059
13	H	-0.059
14	H	-0.059
15	H	-0.059
16	H	-0.059

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	-47.030	0.000	0.000
y	0.000	-47.030	0.000
z	0.000	0.000	-47.030

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	10.574	0.000	0.000
y	0.000	10.574	0.000
z	0.000	0.000	10.574

<r²> (average value of r²) Å²

<r²>	166.857
(<r²>)^1/2	12.917

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)