CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-307.456236
Energy at 298.15K	-307.466774
HF Energy	-307.456236
Nuclear repulsion energy	369.394648

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 HF/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	3275	2976	0.00	552.52	0.00	0.00
2	A_1g	1086	987	0.00	70.11	0.00	0.00
3	A_2u	3235	2939	0.00	0.00	0.00	0.00
4	A_2u	1143	1038	0.00	0.00	0.00	0.00
5	E_g	1231	1118	0.00	0.55	0.75	0.86
5	E_g	1231	1118	0.00	0.55	0.75	0.86
6	E_g	979	889	0.00	31.13	0.75	0.86
6	E_g	979	889	0.00	31.13	0.75	0.86
7	E_u	1289	1171	0.00	0.00	0.00	0.00
7	E_u	1289	1171	0.00	0.00	0.00	0.00
8	E_u	682	620	0.00	0.00	0.00	0.00
8	E_u	682	620	0.00	0.00	0.00	0.00
9	T_1g	1273	1156	0.00	0.00	0.00	0.00
9	T_1g	1273	1156	0.00	0.00	0.00	0.00
9	T_1g	1273	1156	0.00	0.00	0.00	0.00
10	T_1u	3255	2957	157.38	0.00	0.00	0.00
10	T_1u	3255	2957	157.38	0.00	0.00	0.00
10	T_1u	3255	2957	157.38	0.00	0.00	0.00
11	T_1u	1394	1266	2.27	0.00	0.00	0.00
11	T_1u	1394	1266	2.27	0.00	0.00	0.00
11	T_1u	1394	1266	2.27	0.00	0.00	0.00
12	T_1u	930	845	11.36	0.00	0.00	0.00
12	T_1u	930	845	11.36	0.00	0.00	0.00
12	T_1u	930	845	11.36	0.00	0.00	0.00
13	T_2g	3245	2948	0.00	238.74	0.75	0.86
13	T_2g	3245	2948	0.00	238.74	0.75	0.86
13	T_2g	3245	2948	0.00	238.74	0.75	0.86
14	T_2g	1364	1239	0.00	7.35	0.75	0.86
14	T_2g	1364	1239	0.00	7.35	0.75	0.86
14	T_2g	1364	1239	0.00	7.35	0.75	0.86
15	T_2g	916	832	0.00	6.29	0.75	0.86
15	T_2g	916	832	0.00	6.29	0.75	0.86
15	T_2g	916	832	0.00	6.29	0.75	0.86
16	T_2g	737	670	0.00	1.38	0.75	0.86
16	T_2g	737	670	0.00	1.38	0.75	0.86
16	T_2g	737	670	0.00	1.38	0.75	0.86
17	T_2u	1197	1088	0.00	0.00	0.00	0.00
17	T_2u	1197	1088	0.00	0.00	0.00	0.00
17	T_2u	1197	1088	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00
18	T_2u	906	823	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31376.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 28505.5 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 HF/6-311G**

A	B	C
0.11344	0.11344	0.11344

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

Geometric Data calculated at HF/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.404	1.404	1.404
H10	-1.404	1.404	1.404
H11	1.404	1.404	-1.404
H12	-1.404	1.404	-1.404
H13	1.404	-1.404	1.404
H14	-1.404	-1.404	1.404
H15	1.404	-1.404	-1.404
H16	-1.404	-1.404	-1.404

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5600	1.5600	2.2062	1.5600	2.2062	2.2062	2.7020	1.0810	2.3558	2.3558	3.1513	2.3558	3.1513	3.1513	3.7831
C2	1.5600		2.2062	1.5600	2.2062	1.5600	2.7020	2.2062	2.3558	1.0810	3.1513	2.3558	3.1513	2.3558	3.7831	3.1513
C3	1.5600	2.2062		1.5600	2.2062	2.7020	1.5600	2.2062	2.3558	3.1513	1.0810	2.3558	3.1513	3.7831	2.3558	3.1513
C4	2.2062	1.5600	1.5600		2.7020	2.2062	2.2062	1.5600	3.1513	2.3558	2.3558	1.0810	3.7831	3.1513	3.1513	2.3558
C5	1.5600	2.2062	2.2062	2.7020		1.5600	1.5600	2.2062	2.3558	3.1513	3.1513	3.7831	1.0810	2.3558	2.3558	3.1513
C6	2.2062	1.5600	2.7020	2.2062	1.5600		2.2062	1.5600	3.1513	2.3558	3.7831	3.1513	2.3558	1.0810	3.1513	2.3558
C7	2.2062	2.7020	1.5600	2.2062	1.5600	2.2062		1.5600	3.1513	3.7831	2.3558	3.1513	2.3558	3.1513	1.0810	2.3558
C8	2.7020	2.2062	2.2062	1.5600	2.2062	1.5600	1.5600		3.7831	3.1513	3.1513	2.3558	3.1513	2.3558	2.3558	1.0810
H9	1.0810	2.3558	2.3558	3.1513	2.3558	3.1513	3.1513	3.7831		2.8083	2.8083	3.9715	2.8083	3.9715	3.9715	4.8641
H10	2.3558	1.0810	3.1513	2.3558	3.1513	2.3558	3.7831	3.1513	2.8083		3.9715	2.8083	3.9715	2.8083	4.8641	3.9715
H11	2.3558	3.1513	1.0810	2.3558	3.1513	3.7831	2.3558	3.1513	2.8083	3.9715		2.8083	3.9715	4.8641	2.8083	3.9715
H12	3.1513	2.3558	2.3558	1.0810	3.7831	3.1513	3.1513	2.3558	3.9715	2.8083	2.8083		4.8641	3.9715	3.9715	2.8083
H13	2.3558	3.1513	3.1513	3.7831	1.0810	2.3558	2.3558	3.1513	2.8083	3.9715	3.9715	4.8641		2.8083	2.8083	3.9715
H14	3.1513	2.3558	3.7831	3.1513	2.3558	1.0810	3.1513	2.3558	3.9715	2.8083	4.8641	3.9715	2.8083		3.9715	2.8083
H15	3.1513	3.7831	2.3558	3.1513	2.3558	3.1513	1.0810	2.3558	3.9715	4.8641	2.8083	3.9715	2.8083	3.9715		2.8083
H16	3.7831	3.1513	3.1513	2.3558	3.1513	2.3558	2.3558	1.0810	4.8641	3.9715	3.9715	2.8083	3.9715	2.8083	2.8083

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 HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.080
7	C	-0.080
8	C	-0.080
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080

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	-46.975	0.000	0.000
y	0.000	-46.975	0.000
z	0.000	0.000	-46.975

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	10.085	0.000	0.000
y	0.000	10.085	0.000
z	0.000	0.000	10.085

<r²> (average value of r²) Å²

<r²>	164.270
(<r²>)^1/2	12.817

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/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: HF/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)