CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-309.466346
Energy at 298.15K	-309.476450
HF Energy	-309.466346
Nuclear repulsion energy	368.732330

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 wB97X-D/TZVP

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	3168	3025	0.00	632.26	0.00	0.00
2	A_1g	1039	993	0.00	64.58	0.00	0.00
3	A_2u	3133	2992	0.00	0.00	0.00	0.00
4	A_2u	1030	983	0.00	0.00	0.00	0.00
5	E_g	1144	1093	0.00	0.28	0.75	0.86
5	E_g	1144	1093	0.00	0.28	0.75	0.86
6	E_g	932	890	0.00	28.46	0.75	0.86
6	E_g	932	890	0.00	28.46	0.75	0.86
7	E_u	1194	1141	0.00	0.00	0.00	0.00
7	E_u	1194	1141	0.00	0.00	0.00	0.00
8	E_u	624	596	0.00	0.00	0.00	0.00
8	E_u	624	596	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
10	T_1u	3150	3008	112.26	0.00	0.00	0.00
10	T_1u	3150	3008	112.26	0.00	0.00	0.00
10	T_1u	3150	3008	112.26	0.00	0.00	0.00
11	T_1u	1289	1231	6.54	0.00	0.00	0.00
11	T_1u	1289	1231	6.54	0.00	0.00	0.00
11	T_1u	1289	1231	6.54	0.00	0.00	0.00
12	T_1u	884	844	12.04	0.00	0.00	0.00
12	T_1u	884	844	12.04	0.00	0.00	0.00
12	T_1u	884	844	12.04	0.00	0.00	0.00
13	T_2g	3142	3001	0.00	224.50	0.75	0.86
13	T_2g	3142	3001	0.00	224.50	0.75	0.86
13	T_2g	3142	3001	0.00	224.50	0.75	0.86
14	T_2g	1246	1190	0.00	6.46	0.75	0.86
14	T_2g	1246	1190	0.00	6.46	0.75	0.86
14	T_2g	1246	1190	0.00	6.46	0.75	0.86
15	T_2g	858	819	0.00	4.86	0.75	0.86
15	T_2g	858	819	0.00	4.86	0.75	0.86
15	T_2g	858	819	0.00	4.86	0.75	0.86
16	T_2g	670	640	0.00	1.79	0.75	0.86
16	T_2g	670	640	0.00	1.79	0.75	0.86
16	T_2g	670	640	0.00	1.79	0.75	0.86
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
18	T_2u	859	820	0.00	0.00	0.00	0.00
18	T_2u	859	820	0.00	0.00	0.00	0.00
18	T_2u	859	820	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29641.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 28308.0 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 wB97X-D/TZVP

A	B	C
0.11306	0.11306	0.11306

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.408	1.408	1.408
H10	-1.408	1.408	1.408
H11	1.408	1.408	-1.408
H12	-1.408	1.408	-1.408
H13	1.408	-1.408	1.408
H14	-1.408	-1.408	1.408
H15	1.408	-1.408	-1.408
H16	-1.408	-1.408	-1.408

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5620	1.5620	2.2091	1.5620	2.2091	2.2091	2.7055	1.0867	2.3624	2.3624	3.1592	2.3624	3.1592	3.1592	3.7922
C2	1.5620		2.2091	1.5620	2.2091	1.5620	2.7055	2.2091	2.3624	1.0867	3.1592	2.3624	3.1592	2.3624	3.7922	3.1592
C3	1.5620	2.2091		1.5620	2.2091	2.7055	1.5620	2.2091	2.3624	3.1592	1.0867	2.3624	3.1592	3.7922	2.3624	3.1592
C4	2.2091	1.5620	1.5620		2.7055	2.2091	2.2091	1.5620	3.1592	2.3624	2.3624	1.0867	3.7922	3.1592	3.1592	2.3624
C5	1.5620	2.2091	2.2091	2.7055		1.5620	1.5620	2.2091	2.3624	3.1592	3.1592	3.7922	1.0867	2.3624	2.3624	3.1592
C6	2.2091	1.5620	2.7055	2.2091	1.5620		2.2091	1.5620	3.1592	2.3624	3.7922	3.1592	2.3624	1.0867	3.1592	2.3624
C7	2.2091	2.7055	1.5620	2.2091	1.5620	2.2091		1.5620	3.1592	3.7922	2.3624	3.1592	2.3624	3.1592	1.0867	2.3624
C8	2.7055	2.2091	2.2091	1.5620	2.2091	1.5620	1.5620		3.7922	3.1592	3.1592	2.3624	3.1592	2.3624	2.3624	1.0867
H9	1.0867	2.3624	2.3624	3.1592	2.3624	3.1592	3.1592	3.7922		2.8168	2.8168	3.9836	2.8168	3.9836	3.9836	4.8789
H10	2.3624	1.0867	3.1592	2.3624	3.1592	2.3624	3.7922	3.1592	2.8168		3.9836	2.8168	3.9836	2.8168	4.8789	3.9836
H11	2.3624	3.1592	1.0867	2.3624	3.1592	3.7922	2.3624	3.1592	2.8168	3.9836		2.8168	3.9836	4.8789	2.8168	3.9836
H12	3.1592	2.3624	2.3624	1.0867	3.7922	3.1592	3.1592	2.3624	3.9836	2.8168	2.8168		4.8789	3.9836	3.9836	2.8168
H13	2.3624	3.1592	3.1592	3.7922	1.0867	2.3624	2.3624	3.1592	2.8168	3.9836	3.9836	4.8789		2.8168	2.8168	3.9836
H14	3.1592	2.3624	3.7922	3.1592	2.3624	1.0867	3.1592	2.3624	3.9836	2.8168	4.8789	3.9836	2.8168		3.9836	2.8168
H15	3.1592	3.7922	2.3624	3.1592	2.3624	3.1592	1.0867	2.3624	3.9836	4.8789	2.8168	3.9836	2.8168	3.9836		2.8168
H16	3.7922	3.1592	3.1592	2.3624	3.1592	2.3624	2.3624	1.0867	4.8789	3.9836	3.9836	2.8168	3.9836	2.8168	2.8168

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 wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.144
4	C	-0.144
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	H	0.144
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144

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	-46.404	0.000	0.000
y	0.000	-46.404	0.000
z	0.000	0.000	-46.404

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	10.620	0.000	0.000
y	0.000	10.620	0.000
z	0.000	0.000	10.620

<r²> (average value of r²) Å²

<r²>	164.428
(<r²>)^1/2	12.823

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)