CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-309.235484
Energy at 298.15K	-309.245562
HF Energy	-309.235484
Nuclear repulsion energy	369.392961

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 HSEh1PBE/Def2TZVPP

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	3149	3149	0.00	694.63	0.00	0.00
2	A_1g	1044	1044	0.00	65.21	0.00	0.00
3	A_2u	3112	3112	0.00	0.00	0.00	0.00
4	A_2u	1047	1047	0.00	0.00	0.00	0.00
5	E_g	1135	1135	0.00	0.15	0.75	0.86
5	E_g	1135	1135	0.00	0.15	0.75	0.86
6	E_g	930	930	0.00	24.78	0.75	0.86
6	E_g	930	930	0.00	24.78	0.75	0.86
7	E_u	1184	1184	0.00	0.00	0.00	0.00
7	E_u	1184	1184	0.00	0.00	0.00	0.00
8	E_u	623	623	0.00	0.00	0.00	0.00
8	E_u	623	623	0.00	0.00	0.00	0.00
9	T_1g	1167	1167	0.00	0.00	0.00	0.00
9	T_1g	1167	1167	0.00	0.00	0.00	0.00
9	T_1g	1167	1167	0.00	0.00	0.00	0.00
10	T_1u	3131	3131	121.25	0.00	0.00	0.00
10	T_1u	3131	3131	121.25	0.00	0.00	0.00
10	T_1u	3131	3131	121.25	0.00	0.00	0.00
11	T_1u	1281	1281	5.68	0.00	0.00	0.00
11	T_1u	1281	1281	5.68	0.00	0.00	0.00
11	T_1u	1281	1281	5.68	0.00	0.00	0.00
12	T_1u	885	885	10.78	0.00	0.00	0.00
12	T_1u	885	885	10.78	0.00	0.00	0.00
12	T_1u	885	885	10.78	0.00	0.00	0.00
13	T_2g	3123	3123	0.00	246.83	0.75	0.86
13	T_2g	3123	3123	0.00	246.83	0.75	0.86
13	T_2g	3123	3123	0.00	246.83	0.75	0.86
14	T_2g	1235	1235	0.00	6.08	0.75	0.86
14	T_2g	1235	1235	0.00	6.08	0.75	0.86
14	T_2g	1235	1235	0.00	6.08	0.75	0.86
15	T_2g	856	856	0.00	3.35	0.75	0.86
15	T_2g	856	856	0.00	3.35	0.75	0.86
15	T_2g	856	856	0.00	3.35	0.75	0.86
16	T_2g	678	678	0.00	0.94	0.75	0.86
16	T_2g	678	678	0.00	0.94	0.75	0.86
16	T_2g	678	678	0.00	0.94	0.75	0.86
17	T_2u	1088	1088	0.00	0.00	0.00	0.00
17	T_2u	1088	1088	0.00	0.00	0.00	0.00
17	T_2u	1088	1088	0.00	0.00	0.00	0.00
18	T_2u	852	852	0.00	0.00	0.00	0.00
18	T_2u	852	852	0.00	0.00	0.00	0.00
18	T_2u	852	852	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29492.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29492.9 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 HSEh1PBE/Def2TZVPP

A	B	C
0.11349	0.11349	0.11349

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	0.779	0.779
C2	-0.779	0.779	0.779
C3	0.779	0.779	-0.779
C4	-0.779	0.779	-0.779
C5	0.779	-0.779	0.779
C6	-0.779	-0.779	0.779
C7	0.779	-0.779	-0.779
C8	-0.779	-0.779	-0.779
H9	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5586	1.5586	2.2042	1.5586	2.2042	2.2042	2.6996	1.0877	2.3601	2.3601	3.1554	2.3601	3.1554	3.1554	3.7873
C2	1.5586		2.2042	1.5586	2.2042	1.5586	2.6996	2.2042	2.3601	1.0877	3.1554	2.3601	3.1554	2.3601	3.7873	3.1554
C3	1.5586	2.2042		1.5586	2.2042	2.6996	1.5586	2.2042	2.3601	3.1554	1.0877	2.3601	3.1554	3.7873	2.3601	3.1554
C4	2.2042	1.5586	1.5586		2.6996	2.2042	2.2042	1.5586	3.1554	2.3601	2.3601	1.0877	3.7873	3.1554	3.1554	2.3601
C5	1.5586	2.2042	2.2042	2.6996		1.5586	1.5586	2.2042	2.3601	3.1554	3.1554	3.7873	1.0877	2.3601	2.3601	3.1554
C6	2.2042	1.5586	2.6996	2.2042	1.5586		2.2042	1.5586	3.1554	2.3601	3.7873	3.1554	2.3601	1.0877	3.1554	2.3601
C7	2.2042	2.6996	1.5586	2.2042	1.5586	2.2042		1.5586	3.1554	3.7873	2.3601	3.1554	2.3601	3.1554	1.0877	2.3601
C8	2.6996	2.2042	2.2042	1.5586	2.2042	1.5586	1.5586		3.7873	3.1554	3.1554	2.3601	3.1554	2.3601	2.3601	1.0877
H9	1.0877	2.3601	2.3601	3.1554	2.3601	3.1554	3.1554	3.7873		2.8146	2.8146	3.9804	2.8146	3.9804	3.9804	4.8750
H10	2.3601	1.0877	3.1554	2.3601	3.1554	2.3601	3.7873	3.1554	2.8146		3.9804	2.8146	3.9804	2.8146	4.8750	3.9804
H11	2.3601	3.1554	1.0877	2.3601	3.1554	3.7873	2.3601	3.1554	2.8146	3.9804		2.8146	3.9804	4.8750	2.8146	3.9804
H12	3.1554	2.3601	2.3601	1.0877	3.7873	3.1554	3.1554	2.3601	3.9804	2.8146	2.8146		4.8750	3.9804	3.9804	2.8146
H13	2.3601	3.1554	3.1554	3.7873	1.0877	2.3601	2.3601	3.1554	2.8146	3.9804	3.9804	4.8750		2.8146	2.8146	3.9804
H14	3.1554	2.3601	3.7873	3.1554	2.3601	1.0877	3.1554	2.3601	3.9804	2.8146	4.8750	3.9804	2.8146		3.9804	2.8146
H15	3.1554	3.7873	2.3601	3.1554	2.3601	3.1554	1.0877	2.3601	3.9804	4.8750	2.8146	3.9804	2.8146	3.9804		2.8146
H16	3.7873	3.1554	3.1554	2.3601	3.1554	2.3601	2.3601	1.0877	4.8750	3.9804	3.9804	2.8146	3.9804	2.8146	2.8146

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 HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.119
3	C	-0.119
4	C	-0.119
5	C	-0.119
6	C	-0.119
7	C	-0.119
8	C	-0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119

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	-46.610	0.000	0.000
y	0.000	-46.610	0.000
z	0.000	0.000	-46.610

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	11.030	0.000	0.000
y	0.000	11.030	0.000
z	0.000	0.000	11.030

<r²> (average value of r²) Å²

<r²>	164.097
(<r²>)^1/2	12.810

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HSEh1PBE/Def2TZVPP

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: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)