CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-309.381231
Energy at 298.15K	-309.391273
Nuclear repulsion energy	367.840759

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3154	3028	0.00
2	A_1g	1031	990	0.00
3	A_2u	3116	2992	0.00
4	A_2u	1027	986	0.00
5	E_g	1131	1086	0.00
5	E_g	1131	1086	0.00
6	E_g	929	892	0.00
6	E_g	929	892	0.00
7	E_u	1184	1137	0.00
7	E_u	1184	1137	0.00
8	E_u	619	594	0.00
8	E_u	619	594	0.00
9	T_1g	1162	1116	0.00
9	T_1g	1162	1116	0.00
9	T_1g	1162	1116	0.00
10	T_1u	3135	3010	140.78
10	T_1u	3135	3010	140.79
10	T_1u	3135	3010	140.79
11	T_1u	1279	1228	6.32
11	T_1u	1279	1228	6.32
11	T_1u	1279	1228	6.32
12	T_1u	881	846	11.53
12	T_1u	881	846	11.53
12	T_1u	881	846	11.53
13	T_2g	3127	3002	0.00
13	T_2g	3127	3002	0.00
13	T_2g	3127	3002	0.00
14	T_2g	1237	1188	0.00
14	T_2g	1237	1188	0.00
14	T_2g	1237	1188	0.00
15	T_2g	852	818	0.00
15	T_2g	852	818	0.00
15	T_2g	852	818	0.00
16	T_2g	677	650	0.00
16	T_2g	677	650	0.00
16	T_2g	677	650	0.00
17	T_2u	1088	1045	0.00
17	T_2u	1088	1045	0.00
17	T_2u	1088	1045	0.00
18	T_2u	855	820	0.00
18	T_2u	855	820	0.00
18	T_2u	855	820	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29464.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 28289.1 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 B3PW91/6-31+G**

A	B	C
0.11253	0.11253	0.11253

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5653	1.5653	2.2137	1.5653	2.2137	2.2137	2.7113	1.0916	2.3696	2.3696	3.1683	2.3696	3.1683	3.1683	3.8028
C2	1.5653		2.2137	1.5653	2.2137	1.5653	2.7113	2.2137	2.3696	1.0916	3.1683	2.3696	3.1683	2.3696	3.8028	3.1683
C3	1.5653	2.2137		1.5653	2.2137	2.7113	1.5653	2.2137	2.3696	3.1683	1.0916	2.3696	3.1683	3.8028	2.3696	3.1683
C4	2.2137	1.5653	1.5653		2.7113	2.2137	2.2137	1.5653	3.1683	2.3696	2.3696	1.0916	3.8028	3.1683	3.1683	2.3696
C5	1.5653	2.2137	2.2137	2.7113		1.5653	1.5653	2.2137	2.3696	3.1683	3.1683	3.8028	1.0916	2.3696	2.3696	3.1683
C6	2.2137	1.5653	2.7113	2.2137	1.5653		2.2137	1.5653	3.1683	2.3696	3.8028	3.1683	2.3696	1.0916	3.1683	2.3696
C7	2.2137	2.7113	1.5653	2.2137	1.5653	2.2137		1.5653	3.1683	3.8028	2.3696	3.1683	2.3696	3.1683	1.0916	2.3696
C8	2.7113	2.2137	2.2137	1.5653	2.2137	1.5653	1.5653		3.8028	3.1683	3.1683	2.3696	3.1683	2.3696	2.3696	1.0916
H9	1.0916	2.3696	2.3696	3.1683	2.3696	3.1683	3.1683	3.8028		2.8258	2.8258	3.9963	2.8258	3.9963	3.9963	4.8944
H10	2.3696	1.0916	3.1683	2.3696	3.1683	2.3696	3.8028	3.1683	2.8258		3.9963	2.8258	3.9963	2.8258	4.8944	3.9963
H11	2.3696	3.1683	1.0916	2.3696	3.1683	3.8028	2.3696	3.1683	2.8258	3.9963		2.8258	3.9963	4.8944	2.8258	3.9963
H12	3.1683	2.3696	2.3696	1.0916	3.8028	3.1683	3.1683	2.3696	3.9963	2.8258	2.8258		4.8944	3.9963	3.9963	2.8258
H13	2.3696	3.1683	3.1683	3.8028	1.0916	2.3696	2.3696	3.1683	2.8258	3.9963	3.9963	4.8944		2.8258	2.8258	3.9963
H14	3.1683	2.3696	3.8028	3.1683	2.3696	1.0916	3.1683	2.3696	3.9963	2.8258	4.8944	3.9963	2.8258		3.9963	2.8258
H15	3.1683	3.8028	2.3696	3.1683	2.3696	3.1683	1.0916	2.3696	3.9963	4.8944	2.8258	3.9963	2.8258	3.9963		2.8258
H16	3.8028	3.1683	3.1683	2.3696	3.1683	2.3696	2.3696	1.0916	4.8944	3.9963	3.9963	2.8258	3.9963	2.8258	2.8258

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 B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.128
4	C	-0.128
5	C	-0.128
6	C	-0.128
7	C	-0.128
8	C	-0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128

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	-46.626	0.000	0.000
y	0.000	-46.626	0.000
z	0.000	0.000	-46.626

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	10.880	0.000	0.000
y	0.000	10.880	0.000
z	0.000	0.000	10.880

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)