CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-309.163694
Energy at 298.15K	-309.173514
HF Energy	-309.163694
Nuclear repulsion energy	366.568869

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 PBEPBEultrafine/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	3055	3034	0.00	760.33	0.00	0.00
2	A_1g	1005	998	0.00	59.18	0.00	0.00
3	A_2u	3018	2997	0.00	0.00	0.00	0.00
4	A_2u	1008	1001	0.00	0.00	0.00	0.00
5	E_g	1080	1072	0.00	0.15	0.75	0.86
5	E_g	1080	1072	0.00	0.15	0.75	0.86
6	E_g	896	890	0.00	28.08	0.75	0.86
6	E_g	896	890	0.00	28.08	0.75	0.86
7	E_u	1136	1128	0.00	0.00	0.00	0.00
7	E_u	1136	1128	0.00	0.00	0.00	0.00
8	E_u	598	594	0.00	0.00	0.00	0.00
8	E_u	598	594	0.00	0.00	0.00	0.00
9	T_1g	1119	1111	0.00	0.00	0.00	0.00
9	T_1g	1119	1111	0.00	0.00	0.00	0.00
9	T_1g	1119	1111	0.00	0.00	0.00	0.00
10	T_1u	3036	3015	138.14	0.00	0.00	0.00
10	T_1u	3036	3015	138.14	0.00	0.00	0.00
10	T_1u	3036	3015	138.14	0.00	0.00	0.00
11	T_1u	1225	1216	5.60	0.00	0.00	0.00
11	T_1u	1225	1216	5.60	0.00	0.00	0.00
11	T_1u	1225	1216	5.60	0.00	0.00	0.00
12	T_1u	850	844	9.23	0.00	0.00	0.00
12	T_1u	850	844	9.23	0.00	0.00	0.00
12	T_1u	850	844	9.23	0.00	0.00	0.00
13	T_2g	3029	3008	0.00	292.79	0.75	0.86
13	T_2g	3029	3008	0.00	292.79	0.75	0.86
13	T_2g	3029	3008	0.00	292.79	0.75	0.86
14	T_2g	1175	1167	0.00	7.82	0.75	0.86
14	T_2g	1175	1167	0.00	7.82	0.75	0.86
14	T_2g	1175	1167	0.00	7.82	0.75	0.86
15	T_2g	818	813	0.00	3.65	0.75	0.86
15	T_2g	818	813	0.00	3.65	0.75	0.86
15	T_2g	818	813	0.00	3.65	0.75	0.86
16	T_2g	653	649	0.00	0.50	0.75	0.86
16	T_2g	653	649	0.00	0.50	0.75	0.86
16	T_2g	653	649	0.00	0.50	0.75	0.86
17	T_2u	1030	1023	0.00	0.00	0.00	0.00
17	T_2u	1030	1023	0.00	0.00	0.00	0.00
17	T_2u	1030	1023	0.00	0.00	0.00	0.00
18	T_2u	817	812	0.00	0.00	0.00	0.00
18	T_2u	817	812	0.00	0.00	0.00	0.00
18	T_2u	817	812	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28380.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 28184.5 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.11176	0.11176	0.11176

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.418	1.418	1.418
H10	-1.418	1.418	1.418
H11	1.418	1.418	-1.418
H12	-1.418	1.418	-1.418
H13	1.418	-1.418	1.418
H14	-1.418	-1.418	1.418
H15	1.418	-1.418	-1.418
H16	-1.418	-1.418	-1.418

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5707	1.5707	2.2214	1.5707	2.2214	2.2214	2.7206	1.0956	2.3779	2.3779	3.1794	2.3779	3.1794	3.1794	3.8162
C2	1.5707		2.2214	1.5707	2.2214	1.5707	2.7206	2.2214	2.3779	1.0956	3.1794	2.3779	3.1794	2.3779	3.8162	3.1794
C3	1.5707	2.2214		1.5707	2.2214	2.7206	1.5707	2.2214	2.3779	3.1794	1.0956	2.3779	3.1794	3.8162	2.3779	3.1794
C4	2.2214	1.5707	1.5707		2.7206	2.2214	2.2214	1.5707	3.1794	2.3779	2.3779	1.0956	3.8162	3.1794	3.1794	2.3779
C5	1.5707	2.2214	2.2214	2.7206		1.5707	1.5707	2.2214	2.3779	3.1794	3.1794	3.8162	1.0956	2.3779	2.3779	3.1794
C6	2.2214	1.5707	2.7206	2.2214	1.5707		2.2214	1.5707	3.1794	2.3779	3.8162	3.1794	2.3779	1.0956	3.1794	2.3779
C7	2.2214	2.7206	1.5707	2.2214	1.5707	2.2214		1.5707	3.1794	3.8162	2.3779	3.1794	2.3779	3.1794	1.0956	2.3779
C8	2.7206	2.2214	2.2214	1.5707	2.2214	1.5707	1.5707		3.8162	3.1794	3.1794	2.3779	3.1794	2.3779	2.3779	1.0956
H9	1.0956	2.3779	2.3779	3.1794	2.3779	3.1794	3.1794	3.8162		2.8358	2.8358	4.0104	2.8358	4.0104	4.0104	4.9117
H10	2.3779	1.0956	3.1794	2.3779	3.1794	2.3779	3.8162	3.1794	2.8358		4.0104	2.8358	4.0104	2.8358	4.9117	4.0104
H11	2.3779	3.1794	1.0956	2.3779	3.1794	3.8162	2.3779	3.1794	2.8358	4.0104		2.8358	4.0104	4.9117	2.8358	4.0104
H12	3.1794	2.3779	2.3779	1.0956	3.8162	3.1794	3.1794	2.3779	4.0104	2.8358	2.8358		4.9117	4.0104	4.0104	2.8358
H13	2.3779	3.1794	3.1794	3.8162	1.0956	2.3779	2.3779	3.1794	2.8358	4.0104	4.0104	4.9117		2.8358	2.8358	4.0104
H14	3.1794	2.3779	3.8162	3.1794	2.3779	1.0956	3.1794	2.3779	4.0104	2.8358	4.9117	4.0104	2.8358		4.0104	2.8358
H15	3.1794	3.8162	2.3779	3.1794	2.3779	3.1794	1.0956	2.3779	4.0104	4.9117	2.8358	4.0104	2.8358	4.0104		2.8358
H16	3.8162	3.1794	3.1794	2.3779	3.1794	2.3779	2.3779	1.0956	4.9117	4.0104	4.0104	2.8358	4.0104	2.8358	2.8358

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 PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	C	-0.071
8	C	-0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071

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	-47.000	0.000	0.000
y	0.000	-47.000	0.000
z	0.000	0.000	-47.000

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	11.372	0.000	0.000
y	0.000	11.372	0.000
z	0.000	0.000	11.372

<r²> (average value of r²) Å²

<r²>	166.425
(<r²>)^1/2	12.901

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)