CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-309.473064
Energy at 298.15K	-309.483090
HF Energy	-309.473064
Nuclear repulsion energy	366.819438

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/6-31G**

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	3141	3018	0.00	532.71	0.00	0.00
2	A_1g	1020	980	0.00	50.85	0.00	0.00
3	A_2u	3107	2985	0.00	0.00	0.00	0.00
4	A_2u	1044	1003	0.00	0.00	0.00	0.00
5	E_g	1123	1079	0.00	1.74	0.75	0.86
5	E_g	1123	1079	0.00	1.74	0.75	0.86
6	E_g	921	885	0.00	39.55	0.75	0.86
6	E_g	921	885	0.00	39.55	0.75	0.86
7	E_u	1194	1147	0.00	0.00	0.00	0.00
7	E_u	1194	1147	0.00	0.00	0.00	0.00
8	E_u	625	601	0.00	0.00	0.00	0.00
8	E_u	625	601	0.00	0.00	0.00	0.00
9	T_1g	1165	1120	0.00	0.00	0.00	0.00
9	T_1g	1165	1120	0.00	0.00	0.00	0.00
9	T_1g	1165	1120	0.00	0.00	0.00	0.00
10	T_1u	3123	3001	133.68	0.00	0.00	0.00
10	T_1u	3123	3001	133.68	0.00	0.00	0.00
10	T_1u	3123	3001	133.68	0.00	0.00	0.00
11	T_1u	1281	1231	1.87	0.00	0.00	0.00
11	T_1u	1281	1231	1.87	0.00	0.00	0.00
11	T_1u	1281	1231	1.87	0.00	0.00	0.00
12	T_1u	870	836	5.92	0.00	0.00	0.00
12	T_1u	870	836	5.92	0.00	0.00	0.00
12	T_1u	870	836	5.92	0.00	0.00	0.00
13	T_2g	3116	2994	0.00	234.76	0.75	0.86
13	T_2g	3116	2994	0.00	234.76	0.75	0.86
13	T_2g	3116	2994	0.00	234.76	0.75	0.86
14	T_2g	1239	1190	0.00	12.68	0.75	0.86
14	T_2g	1239	1190	0.00	12.68	0.75	0.86
14	T_2g	1239	1190	0.00	12.68	0.75	0.86
15	T_2g	846	813	0.00	8.03	0.75	0.86
15	T_2g	846	813	0.00	8.03	0.75	0.86
15	T_2g	846	813	0.00	8.03	0.75	0.86
16	T_2g	685	658	0.00	0.86	0.75	0.86
16	T_2g	685	658	0.00	0.86	0.75	0.86
16	T_2g	685	658	0.00	0.86	0.75	0.86
17	T_2u	1081	1038	0.00	0.00	0.00	0.00
17	T_2u	1081	1038	0.00	0.00	0.00	0.00
17	T_2u	1081	1038	0.00	0.00	0.00	0.00
18	T_2u	848	815	0.00	0.00	0.00	0.00
18	T_2u	848	815	0.00	0.00	0.00	0.00
18	T_2u	848	815	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29400.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 28247.7 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/6-31G**

A	B	C
0.11188	0.11188	0.11188

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

Geometric Data calculated at B3LYPultrafine/6-31G**

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		1.5704	1.5704	2.2209	1.5704	2.2209	2.2209	2.7201	1.0911	2.3739	2.3739	3.1749	2.3739	3.1749	3.1749	3.8112
C2	1.5704		2.2209	1.5704	2.2209	1.5704	2.7201	2.2209	2.3739	1.0911	3.1749	2.3739	3.1749	2.3739	3.8112	3.1749
C3	1.5704	2.2209		1.5704	2.2209	2.7201	1.5704	2.2209	2.3739	3.1749	1.0911	2.3739	3.1749	3.8112	2.3739	3.1749
C4	2.2209	1.5704	1.5704		2.7201	2.2209	2.2209	1.5704	3.1749	2.3739	2.3739	1.0911	3.8112	3.1749	3.1749	2.3739
C5	1.5704	2.2209	2.2209	2.7201		1.5704	1.5704	2.2209	2.3739	3.1749	3.1749	3.8112	1.0911	2.3739	2.3739	3.1749
C6	2.2209	1.5704	2.7201	2.2209	1.5704		2.2209	1.5704	3.1749	2.3739	3.8112	3.1749	2.3739	1.0911	3.1749	2.3739
C7	2.2209	2.7201	1.5704	2.2209	1.5704	2.2209		1.5704	3.1749	3.8112	2.3739	3.1749	2.3739	3.1749	1.0911	2.3739
C8	2.7201	2.2209	2.2209	1.5704	2.2209	1.5704	1.5704		3.8112	3.1749	3.1749	2.3739	3.1749	2.3739	2.3739	1.0911
H9	1.0911	2.3739	2.3739	3.1749	2.3739	3.1749	3.1749	3.8112		2.8303	2.8303	4.0027	2.8303	4.0027	4.0027	4.9023
H10	2.3739	1.0911	3.1749	2.3739	3.1749	2.3739	3.8112	3.1749	2.8303		4.0027	2.8303	4.0027	2.8303	4.9023	4.0027
H11	2.3739	3.1749	1.0911	2.3739	3.1749	3.8112	2.3739	3.1749	2.8303	4.0027		2.8303	4.0027	4.9023	2.8303	4.0027
H12	3.1749	2.3739	2.3739	1.0911	3.8112	3.1749	3.1749	2.3739	4.0027	2.8303	2.8303		4.9023	4.0027	4.0027	2.8303
H13	2.3739	3.1749	3.1749	3.8112	1.0911	2.3739	2.3739	3.1749	2.8303	4.0027	4.0027	4.9023		2.8303	2.8303	4.0027
H14	3.1749	2.3739	3.8112	3.1749	2.3739	1.0911	3.1749	2.3739	4.0027	2.8303	4.9023	4.0027	2.8303		4.0027	2.8303
H15	3.1749	3.8112	2.3739	3.1749	2.3739	3.1749	1.0911	2.3739	4.0027	4.9023	2.8303	4.0027	2.8303	4.0027		2.8303
H16	3.8112	3.1749	3.1749	2.3739	3.1749	2.3739	2.3739	1.0911	4.9023	4.0027	4.0027	2.8303	4.0027	2.8303	2.8303

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/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	C	-0.066
3	C	-0.066
4	C	-0.066
5	C	-0.066
6	C	-0.066
7	C	-0.066
8	C	-0.066
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.066

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	-46.243	0.000	0.000
y	0.000	-46.243	0.000
z	0.000	0.000	-46.243

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	9.983	0.000	0.000
y	0.000	9.983	0.000
z	0.000	0.000	9.983

<r²> (average value of r²) Å²

<r²>	165.734
(<r²>)^1/2	12.874

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)