CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-309.276346
Energy at 298.15K	-309.286373
HF Energy	-308.851762
Nuclear repulsion energy	367.746723

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 B2PLYP/cc-pVTZ

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	3152	3024	0.00	665.71	0.00	0.00
2	A_1g	1022	980	0.00	65.68	0.00	0.00
3	A_2u	3115	2988	0.00	0.00	0.75	0.86
4	A_2u	1043	1001	0.00	0.00	0.56	0.72
5	E_g	1118	1073	0.00	0.00	0.75	0.86
5	E_g	1118	1073	0.00	0.00	0.75	0.86
6	E_g	918	881	0.00	26.12	0.75	0.86
6	E_g	918	881	0.00	26.12	0.75	0.86
7	E_u	1181	1133	0.00	0.00	0.12	0.21
7	E_u	1181	1133	0.00	0.00	0.47	0.64
8	E_u	620	595	0.00	0.00	0.00	0.00
8	E_u	620	595	0.00	0.00	0.00	0.00
9	T_1g	1169	1121	0.00	0.00	0.63	0.77
9	T_1g	1169	1121	0.00	0.00	0.75	0.86
9	T_1g	1169	1121	0.00	0.00	0.43	0.60
10	T_1u	3134	3007	121.06	0.00	0.72	0.83
10	T_1u	3134	3007	121.06	0.00	0.75	0.86
10	T_1u	3134	3007	121.06	0.00	0.00	0.00
11	T_1u	1271	1220	4.02	0.00	0.74	0.85
11	T_1u	1271	1220	4.02	0.00	0.73	0.85
11	T_1u	1271	1220	4.02	0.00	0.00	0.00
12	T_1u	868	833	9.77	0.00	0.00	0.00
12	T_1u	868	833	9.77	0.00	0.00	0.00
12	T_1u	868	833	9.77	0.00	0.00	0.00
13	T_2g	3125	2998	0.00	251.57	0.75	0.86
13	T_2g	3125	2998	0.00	251.57	0.75	0.86
13	T_2g	3125	2998	0.00	251.57	0.75	0.86
14	T_2g	1221	1171	0.00	7.60	0.75	0.86
14	T_2g	1221	1171	0.00	7.60	0.75	0.86
14	T_2g	1221	1171	0.00	7.60	0.75	0.86
15	T_2g	838	804	0.00	3.46	0.75	0.86
15	T_2g	838	804	0.00	3.46	0.75	0.86
15	T_2g	838	804	0.00	3.46	0.75	0.86
16	T_2g	675	648	0.00	0.75	0.75	0.86
16	T_2g	675	648	0.00	0.75	0.75	0.86
16	T_2g	675	648	0.00	0.75	0.75	0.86
17	T_2u	1069	1025	0.00	0.00	0.74	0.85
17	T_2u	1069	1025	0.00	0.00	0.75	0.86
17	T_2u	1069	1025	0.00	0.00	0.73	0.84
18	T_2u	838	804	0.00	0.00	0.75	0.86
18	T_2u	838	804	0.00	0.00	0.75	0.86
18	T_2u	838	804	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29313.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28123.8 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 B2PLYP/cc-pVTZ

A	B	C
0.11242	0.11242	0.11242

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
H9	1.410	1.410	1.410
H10	-1.410	1.410	1.410
H11	1.410	1.410	-1.410
H12	-1.410	1.410	-1.410
H13	1.410	-1.410	1.410
H14	-1.410	-1.410	1.410
H15	1.410	-1.410	-1.410
H16	-1.410	-1.410	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5671	1.5671	2.2163	1.5671	2.2163	2.2163	2.7143	1.0853	2.3659	2.3659	3.1650	2.3659	3.1650	3.1650	3.7997
C2	1.5671		2.2163	1.5671	2.2163	1.5671	2.7143	2.2163	2.3659	1.0853	3.1650	2.3659	3.1650	2.3659	3.7997	3.1650
C3	1.5671	2.2163		1.5671	2.2163	2.7143	1.5671	2.2163	2.3659	3.1650	1.0853	2.3659	3.1650	3.7997	2.3659	3.1650
C4	2.2163	1.5671	1.5671		2.7143	2.2163	2.2163	1.5671	3.1650	2.3659	2.3659	1.0853	3.7997	3.1650	3.1650	2.3659
C5	1.5671	2.2163	2.2163	2.7143		1.5671	1.5671	2.2163	2.3659	3.1650	3.1650	3.7997	1.0853	2.3659	2.3659	3.1650
C6	2.2163	1.5671	2.7143	2.2163	1.5671		2.2163	1.5671	3.1650	2.3659	3.7997	3.1650	2.3659	1.0853	3.1650	2.3659
C7	2.2163	2.7143	1.5671	2.2163	1.5671	2.2163		1.5671	3.1650	3.7997	2.3659	3.1650	2.3659	3.1650	1.0853	2.3659
C8	2.7143	2.2163	2.2163	1.5671	2.2163	1.5671	1.5671		3.7997	3.1650	3.1650	2.3659	3.1650	2.3659	2.3659	1.0853
H9	1.0853	2.3659	2.3659	3.1650	2.3659	3.1650	3.1650	3.7997		2.8203	2.8203	3.9885	2.8203	3.9885	3.9885	4.8850
H10	2.3659	1.0853	3.1650	2.3659	3.1650	2.3659	3.7997	3.1650	2.8203		3.9885	2.8203	3.9885	2.8203	4.8850	3.9885
H11	2.3659	3.1650	1.0853	2.3659	3.1650	3.7997	2.3659	3.1650	2.8203	3.9885		2.8203	3.9885	4.8850	2.8203	3.9885
H12	3.1650	2.3659	2.3659	1.0853	3.7997	3.1650	3.1650	2.3659	3.9885	2.8203	2.8203		4.8850	3.9885	3.9885	2.8203
H13	2.3659	3.1650	3.1650	3.7997	1.0853	2.3659	2.3659	3.1650	2.8203	3.9885	3.9885	4.8850		2.8203	2.8203	3.9885
H14	3.1650	2.3659	3.7997	3.1650	2.3659	1.0853	3.1650	2.3659	3.9885	2.8203	4.8850	3.9885	2.8203		3.9885	2.8203
H15	3.1650	3.7997	2.3659	3.1650	2.3659	3.1650	1.0853	2.3659	3.9885	4.8850	2.8203	3.9885	2.8203	3.9885		2.8203
H16	3.7997	3.1650	3.1650	2.3659	3.1650	2.3659	2.3659	1.0853	4.8850	3.9885	3.9885	2.8203	3.9885	2.8203	2.8203

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 B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.120
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120

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	-47.152	0.000	0.000
y	0.000	-47.152	0.000
z	0.000	0.000	-47.152

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	10.978	0.000	0.000
y	0.000	10.978	0.000
z	0.000	0.000	10.978

<r²> (average value of r²) Å²

<r²>	165.588
(<r²>)^1/2	12.868

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)