CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-309.518034
Energy at 298.15K	-309.528034
HF Energy	-309.518034
Nuclear repulsion energy	366.795298

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/6-311G*

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	3123	3018	0.00	629.78	0.00	0.00
2	A_1g	1019	985	0.00	55.05	0.00	0.00
3	A_2u	3086	2982	0.00	0.00	0.00	0.00
4	A_2u	1052	1017	0.00	0.00	0.00	0.00
5	E_g	1115	1078	0.00	0.26	0.75	0.86
5	E_g	1115	1078	0.00	0.26	0.75	0.86
6	E_g	914	883	0.00	31.30	0.75	0.86
6	E_g	914	883	0.00	31.30	0.75	0.86
7	E_u	1181	1141	0.00	0.00	0.00	0.00
7	E_u	1181	1141	0.00	0.00	0.00	0.00
8	E_u	624	603	0.00	0.00	0.00	0.00
8	E_u	624	603	0.00	0.00	0.00	0.00
9	T_1g	1161	1122	0.00	0.00	0.00	0.00
9	T_1g	1161	1122	0.00	0.00	0.00	0.00
9	T_1g	1161	1122	0.00	0.00	0.00	0.00
10	T_1u	3104	2999	170.26	0.00	0.00	0.00
10	T_1u	3104	2999	170.26	0.00	0.00	0.00
10	T_1u	3104	2999	170.26	0.00	0.00	0.00
11	T_1u	1270	1227	4.94	0.00	0.00	0.00
11	T_1u	1270	1227	4.94	0.00	0.00	0.00
11	T_1u	1270	1227	4.94	0.00	0.00	0.00
12	T_1u	865	836	9.47	0.00	0.00	0.00
12	T_1u	865	836	9.47	0.00	0.00	0.00
12	T_1u	865	836	9.47	0.00	0.00	0.00
13	T_2g	3096	2992	0.00	283.17	0.75	0.86
13	T_2g	3096	2992	0.00	283.17	0.75	0.86
13	T_2g	3096	2992	0.00	283.17	0.75	0.86
14	T_2g	1224	1183	0.00	8.60	0.75	0.86
14	T_2g	1224	1183	0.00	8.60	0.75	0.86
14	T_2g	1224	1183	0.00	8.60	0.75	0.86
15	T_2g	841	813	0.00	5.70	0.75	0.86
15	T_2g	841	813	0.00	5.70	0.75	0.86
15	T_2g	841	813	0.00	5.70	0.75	0.86
16	T_2g	683	660	0.00	0.87	0.75	0.86
16	T_2g	683	660	0.00	0.87	0.75	0.86
16	T_2g	683	660	0.00	0.87	0.75	0.86
17	T_2u	1070	1034	0.00	0.00	0.00	0.00
17	T_2u	1070	1034	0.00	0.00	0.00	0.00
17	T_2u	1070	1034	0.00	0.00	0.00	0.00
18	T_2u	838	810	0.00	0.00	0.00	0.00
18	T_2u	838	810	0.00	0.00	0.00	0.00
18	T_2u	838	810	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29204.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28219.9 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/6-311G*

A	B	C
0.11186	0.11186	0.11186

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.415	1.415	1.415
H10	-1.415	1.415	1.415
H11	1.415	1.415	-1.415
H12	-1.415	1.415	-1.415
H13	1.415	-1.415	1.415
H14	-1.415	-1.415	1.415
H15	1.415	-1.415	-1.415
H16	-1.415	-1.415	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5708	1.5708	2.2214	1.5708	2.2214	2.2214	2.7207	1.0901	2.3734	2.3734	3.1745	2.3734	3.1745	3.1745	3.8108
C2	1.5708		2.2214	1.5708	2.2214	1.5708	2.7207	2.2214	2.3734	1.0901	3.1745	2.3734	3.1745	2.3734	3.8108	3.1745
C3	1.5708	2.2214		1.5708	2.2214	2.7207	1.5708	2.2214	2.3734	3.1745	1.0901	2.3734	3.1745	3.8108	2.3734	3.1745
C4	2.2214	1.5708	1.5708		2.7207	2.2214	2.2214	1.5708	3.1745	2.3734	2.3734	1.0901	3.8108	3.1745	3.1745	2.3734
C5	1.5708	2.2214	2.2214	2.7207		1.5708	1.5708	2.2214	2.3734	3.1745	3.1745	3.8108	1.0901	2.3734	2.3734	3.1745
C6	2.2214	1.5708	2.7207	2.2214	1.5708		2.2214	1.5708	3.1745	2.3734	3.8108	3.1745	2.3734	1.0901	3.1745	2.3734
C7	2.2214	2.7207	1.5708	2.2214	1.5708	2.2214		1.5708	3.1745	3.8108	2.3734	3.1745	2.3734	3.1745	1.0901	2.3734
C8	2.7207	2.2214	2.2214	1.5708	2.2214	1.5708	1.5708		3.8108	3.1745	3.1745	2.3734	3.1745	2.3734	2.3734	1.0901
H9	1.0901	2.3734	2.3734	3.1745	2.3734	3.1745	3.1745	3.8108		2.8295	2.8295	4.0015	2.8295	4.0015	4.0015	4.9008
H10	2.3734	1.0901	3.1745	2.3734	3.1745	2.3734	3.8108	3.1745	2.8295		4.0015	2.8295	4.0015	2.8295	4.9008	4.0015
H11	2.3734	3.1745	1.0901	2.3734	3.1745	3.8108	2.3734	3.1745	2.8295	4.0015		2.8295	4.0015	4.9008	2.8295	4.0015
H12	3.1745	2.3734	2.3734	1.0901	3.8108	3.1745	3.1745	2.3734	4.0015	2.8295	2.8295		4.9008	4.0015	4.0015	2.8295
H13	2.3734	3.1745	3.1745	3.8108	1.0901	2.3734	2.3734	3.1745	2.8295	4.0015	4.0015	4.9008		2.8295	2.8295	4.0015
H14	3.1745	2.3734	3.8108	3.1745	2.3734	1.0901	3.1745	2.3734	4.0015	2.8295	4.9008	4.0015	2.8295		4.0015	2.8295
H15	3.1745	3.8108	2.3734	3.1745	2.3734	3.1745	1.0901	2.3734	4.0015	4.9008	2.8295	4.0015	2.8295	4.0015		2.8295
H16	3.8108	3.1745	3.1745	2.3734	3.1745	2.3734	2.3734	1.0901	4.9008	4.0015	4.0015	2.8295	4.0015	2.8295	2.8295

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/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.174
3	C	-0.174
4	C	-0.174
5	C	-0.174
6	C	-0.174
7	C	-0.174
8	C	-0.174
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174

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	-46.989	0.000	0.000
y	0.000	-46.989	0.000
z	0.000	0.000	-46.989

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	10.535	0.000	0.000
y	0.000	10.535	0.000
z	0.000	0.000	10.535

<r²> (average value of r²) Å²

<r²>	166.209
(<r²>)^1/2	12.892

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)