CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.490342
Energy at 298.15K	-309.500327
HF Energy	-309.490342
Nuclear repulsion energy	366.011372

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/aug-cc-pVDZ

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	3129	3036	0.00	776.57	0.00	0.00
2	A_1g	1018	988	0.00	74.79	0.00	0.00
3	A_2u	3093	3001	0.00	0.00	0.00	0.00
4	A_2u	1050	1019	0.00	0.00	0.00	0.00
5	E_g	1108	1076	0.00	0.11	0.75	0.86
5	E_g	1108	1076	0.00	0.11	0.75	0.86
6	E_g	905	879	0.00	24.14	0.75	0.86
6	E_g	905	879	0.00	24.14	0.75	0.86
7	E_u	1171	1136	0.00	0.00	0.00	0.00
7	E_u	1171	1136	0.00	0.00	0.00	0.00
8	E_u	611	593	0.00	0.00	0.00	0.00
8	E_u	611	593	0.00	0.00	0.00	0.00
9	T_1g	1154	1119	0.00	0.00	0.00	0.00
9	T_1g	1154	1119	0.00	0.00	0.00	0.00
9	T_1g	1154	1119	0.00	0.00	0.00	0.00
10	T_1u	3111	3019	141.63	0.00	0.00	0.00
10	T_1u	3111	3019	141.63	0.00	0.00	0.00
10	T_1u	3111	3019	141.63	0.00	0.00	0.00
11	T_1u	1259	1222	4.24	0.00	0.00	0.00
11	T_1u	1259	1222	4.24	0.00	0.00	0.00
11	T_1u	1259	1222	4.24	0.00	0.00	0.00
12	T_1u	860	835	10.17	0.00	0.00	0.00
12	T_1u	860	835	10.17	0.00	0.00	0.00
12	T_1u	860	835	10.17	0.00	0.00	0.00
13	T_2g	3104	3012	0.00	270.91	0.75	0.86
13	T_2g	3104	3012	0.00	270.91	0.75	0.86
13	T_2g	3104	3012	0.00	270.91	0.75	0.86
14	T_2g	1217	1181	0.00	6.32	0.75	0.86
14	T_2g	1217	1181	0.00	6.32	0.75	0.86
14	T_2g	1217	1181	0.00	6.32	0.75	0.86
15	T_2g	833	809	0.00	1.84	0.75	0.86
15	T_2g	833	809	0.00	1.84	0.75	0.86
15	T_2g	833	809	0.00	1.84	0.75	0.86
16	T_2g	678	658	0.00	0.51	0.75	0.86
16	T_2g	678	658	0.00	0.51	0.75	0.86
16	T_2g	678	658	0.00	0.51	0.75	0.86
17	T_2u	1065	1033	0.00	0.00	0.00	0.00
17	T_2u	1065	1033	0.00	0.00	0.00	0.00
17	T_2u	1065	1033	0.00	0.00	0.00	0.00
18	T_2u	829	805	0.00	0.00	0.00	0.00
18	T_2u	829	805	0.00	0.00	0.00	0.00
18	T_2u	829	805	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29104.3 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 28242.8 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.11140	0.11140	0.11140

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.419	1.419	1.419
H10	-1.419	1.419	1.419
H11	1.419	1.419	-1.419
H12	-1.419	1.419	-1.419
H13	1.419	-1.419	1.419
H14	-1.419	-1.419	1.419
H15	1.419	-1.419	-1.419
H16	-1.419	-1.419	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5736	1.5736	2.2254	1.5736	2.2254	2.2254	2.7255	1.0950	2.3801	2.3801	3.1829	2.3801	3.1829	3.1829	3.8206
C2	1.5736		2.2254	1.5736	2.2254	1.5736	2.7255	2.2254	2.3801	1.0950	3.1829	2.3801	3.1829	2.3801	3.8206	3.1829
C3	1.5736	2.2254		1.5736	2.2254	2.7255	1.5736	2.2254	2.3801	3.1829	1.0950	2.3801	3.1829	3.8206	2.3801	3.1829
C4	2.2254	1.5736	1.5736		2.7255	2.2254	2.2254	1.5736	3.1829	2.3801	2.3801	1.0950	3.8206	3.1829	3.1829	2.3801
C5	1.5736	2.2254	2.2254	2.7255		1.5736	1.5736	2.2254	2.3801	3.1829	3.1829	3.8206	1.0950	2.3801	2.3801	3.1829
C6	2.2254	1.5736	2.7255	2.2254	1.5736		2.2254	1.5736	3.1829	2.3801	3.8206	3.1829	2.3801	1.0950	3.1829	2.3801
C7	2.2254	2.7255	1.5736	2.2254	1.5736	2.2254		1.5736	3.1829	3.8206	2.3801	3.1829	2.3801	3.1829	1.0950	2.3801
C8	2.7255	2.2254	2.2254	1.5736	2.2254	1.5736	1.5736		3.8206	3.1829	3.1829	2.3801	3.1829	2.3801	2.3801	1.0950
H9	1.0950	2.3801	2.3801	3.1829	2.3801	3.1829	3.1829	3.8206		2.8380	2.8380	4.0136	2.8380	4.0136	4.0136	4.9156
H10	2.3801	1.0950	3.1829	2.3801	3.1829	2.3801	3.8206	3.1829	2.8380		4.0136	2.8380	4.0136	2.8380	4.9156	4.0136
H11	2.3801	3.1829	1.0950	2.3801	3.1829	3.8206	2.3801	3.1829	2.8380	4.0136		2.8380	4.0136	4.9156	2.8380	4.0136
H12	3.1829	2.3801	2.3801	1.0950	3.8206	3.1829	3.1829	2.3801	4.0136	2.8380	2.8380		4.9156	4.0136	4.0136	2.8380
H13	2.3801	3.1829	3.1829	3.8206	1.0950	2.3801	2.3801	3.1829	2.8380	4.0136	4.0136	4.9156		2.8380	2.8380	4.0136
H14	3.1829	2.3801	3.8206	3.1829	2.3801	1.0950	3.1829	2.3801	4.0136	2.8380	4.9156	4.0136	2.8380		4.0136	2.8380
H15	3.1829	3.8206	2.3801	3.1829	2.3801	3.1829	1.0950	2.3801	4.0136	4.9156	2.8380	4.0136	2.8380	4.0136		2.8380
H16	3.8206	3.1829	3.1829	2.3801	3.1829	2.3801	2.3801	1.0950	4.9156	4.0136	4.0136	2.8380	4.0136	2.8380	2.8380

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/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.856
2	C	0.856
3	C	0.856
4	C	0.856
5	C	0.856
6	C	0.856
7	C	0.856
8	C	0.856
9	H	-0.856
10	H	-0.856
11	H	-0.856
12	H	-0.856
13	H	-0.856
14	H	-0.856
15	H	-0.856
16	H	-0.856

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	-47.326	0.000	0.000
y	0.000	-47.326	0.000
z	0.000	0.000	-47.326

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	11.656	0.000	0.000
y	0.000	11.656	0.000
z	0.000	0.000	11.656

<r²> (average value of r²) Å²

<r²>	167.028
(<r²>)^1/2	12.924

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)