CCCBDB calculation results Page

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

Energy calculated at PBEPBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-309.105916
Energy at 298.15K	-309.115707
HF Energy	-309.105916
Nuclear repulsion energy	365.222147

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 PBEPBE/daug-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	3062	3062	0.00	89.52	0.00	0.00
2	A_1g	1006	1006	0.00	38767.68	0.00	0.00
3	A_2u	3024	3024	0.00	0.00	0.00	0.00
4	A_2u	1002	1002	0.00	0.00	0.00	0.00
5	E_g	1079	1079	0.00	1797.75	0.75	0.86
5	E_g	1079	1079	0.00	1797.09	0.75	0.86
6	E_g	891	891	0.00	550.10	0.75	0.86
6	E_g	891	891	0.00	549.23	0.75	0.86
7	E_u	1121	1121	0.00	0.00	0.00	0.00
7	E_u	1121	1121	0.00	0.00	0.00	0.00
8	E_u	588	588	0.00	0.00	0.00	0.00
8	E_u	588	588	0.00	0.00	0.00	0.00
9	T_1g	1111	1111	0.00	0.00	0.75	0.86
9	T_1g	1111	1111	0.00	0.00	0.75	0.86
9	T_1g	1111	1111	0.00	0.00	0.75	0.86
10	T_1u	3043	3043	148.53	0.00	0.00	0.00
10	T_1u	3043	3043	148.53	0.00	0.00	0.00
10	T_1u	3043	3043	148.53	0.00	0.00	0.00
11	T_1u	1220	1220	5.38	0.00	0.00	0.00
11	T_1u	1220	1220	5.38	0.00	0.00	0.00
11	T_1u	1220	1220	5.38	0.00	0.00	0.00
12	T_1u	848	848	9.43	0.00	0.00	0.00
12	T_1u	848	848	9.43	0.00	0.00	0.00
12	T_1u	848	848	9.43	0.00	0.00	0.00
13	T_2g	3035	3035	0.00	4179.93	0.75	0.86
13	T_2g	3035	3035	0.00	4178.92	0.75	0.86
13	T_2g	3035	3035	0.00	4178.91	0.75	0.86
14	T_2g	1172	1172	0.00	164.55	0.75	0.86
14	T_2g	1172	1172	0.00	164.58	0.75	0.86
14	T_2g	1172	1172	0.00	164.74	0.75	0.86
15	T_2g	813	813	0.00	183.07	0.75	0.86
15	T_2g	813	813	0.00	182.71	0.75	0.86
15	T_2g	813	813	0.00	182.89	0.75	0.86
16	T_2g	647	647	0.00	406.44	0.75	0.86
16	T_2g	647	647	0.00	406.09	0.75	0.86
16	T_2g	647	647	0.00	406.55	0.75	0.86
17	T_2u	1031	1031	0.00	0.00	0.00	0.00
17	T_2u	1031	1031	0.00	0.00	0.00	0.00
17	T_2u	1031	1031	0.00	0.00	0.00	0.00
18	T_2u	813	813	0.00	0.00	0.00	0.00
18	T_2u	813	813	0.00	0.00	0.00	0.00
18	T_2u	813	813	0.00	0.00	0.75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28325.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28325.9 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 PBEPBE/daug-cc-pVDZ

A	B	C
0.11096	0.11096	0.11096

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

Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5760	1.5760	2.2287	1.5760	2.2287	2.2287	2.7296	1.1023	2.3884	2.3884	3.1928	2.3884	3.1928	3.1928	3.8319
C2	1.5760		2.2287	1.5760	2.2287	1.5760	2.7296	2.2287	2.3884	1.1023	3.1928	2.3884	3.1928	2.3884	3.8319	3.1928
C3	1.5760	2.2287		1.5760	2.2287	2.7296	1.5760	2.2287	2.3884	3.1928	1.1023	2.3884	3.1928	3.8319	2.3884	3.1928
C4	2.2287	1.5760	1.5760		2.7296	2.2287	2.2287	1.5760	3.1928	2.3884	2.3884	1.1023	3.8319	3.1928	3.1928	2.3884
C5	1.5760	2.2287	2.2287	2.7296		1.5760	1.5760	2.2287	2.3884	3.1928	3.1928	3.8319	1.1023	2.3884	2.3884	3.1928
C6	2.2287	1.5760	2.7296	2.2287	1.5760		2.2287	1.5760	3.1928	2.3884	3.8319	3.1928	2.3884	1.1023	3.1928	2.3884
C7	2.2287	2.7296	1.5760	2.2287	1.5760	2.2287		1.5760	3.1928	3.8319	2.3884	3.1928	2.3884	3.1928	1.1023	2.3884
C8	2.7296	2.2287	2.2287	1.5760	2.2287	1.5760	1.5760		3.8319	3.1928	3.1928	2.3884	3.1928	2.3884	2.3884	1.1023
H9	1.1023	2.3884	2.3884	3.1928	2.3884	3.1928	3.1928	3.8319		2.8488	2.8488	4.0287	2.8488	4.0287	4.0287	4.9342
H10	2.3884	1.1023	3.1928	2.3884	3.1928	2.3884	3.8319	3.1928	2.8488		4.0287	2.8488	4.0287	2.8488	4.9342	4.0287
H11	2.3884	3.1928	1.1023	2.3884	3.1928	3.8319	2.3884	3.1928	2.8488	4.0287		2.8488	4.0287	4.9342	2.8488	4.0287
H12	3.1928	2.3884	2.3884	1.1023	3.8319	3.1928	3.1928	2.3884	4.0287	2.8488	2.8488		4.9342	4.0287	4.0287	2.8488
H13	2.3884	3.1928	3.1928	3.8319	1.1023	2.3884	2.3884	3.1928	2.8488	4.0287	4.0287	4.9342		2.8488	2.8488	4.0287
H14	3.1928	2.3884	3.8319	3.1928	2.3884	1.1023	3.1928	2.3884	4.0287	2.8488	4.9342	4.0287	2.8488		4.0287	2.8488
H15	3.1928	3.8319	2.3884	3.1928	2.3884	3.1928	1.1023	2.3884	4.0287	4.9342	2.8488	4.0287	2.8488	4.0287		2.8488
H16	3.8319	3.1928	3.1928	2.3884	3.1928	2.3884	2.3884	1.1023	4.9342	4.0287	4.0287	2.8488	4.0287	2.8488	2.8488

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 PBEPBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.753
2	C	0.753
3	C	0.753
4	C	0.753
5	C	0.753
6	C	0.753
7	C	0.753
8	C	0.753
9	H	-0.753
10	H	-0.753
11	H	-0.753
12	H	-0.753
13	H	-0.753
14	H	-0.753
15	H	-0.753
16	H	-0.753

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	-47.341	0.000	0.000
y	0.000	-47.341	0.000
z	0.000	0.000	-47.341

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	12.088	0.000	0.000
y	0.000	12.088	0.000
z	0.000	0.000	12.088

<r²> (average value of r²) Å²

<r²>	167.673
(<r²>)^1/2	12.949

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/daug-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: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)