CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-309.213872
Energy at 298.15K	-309.223954
HF Energy	-309.213872
Nuclear repulsion energy	369.348705

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 PBE1PBE/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	3151	3151	0.00	688.98	0.00	0.00
2	A_1g	1047	1047	0.00	65.06	0.00	0.00
3	A_2u	3114	3114	0.00	0.00	0.00	0.00
4	A_2u	1047	1047	0.00	0.00	0.00	0.00
5	E_g	1136	1136	0.00	0.16	0.75	0.86
5	E_g	1136	1136	0.00	0.16	0.75	0.86
6	E_g	931	931	0.00	24.72	0.75	0.86
6	E_g	931	931	0.00	24.72	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	3133	3133	118.23	0.00	0.00	0.00
10	T_1u	3133	3133	118.23	0.00	0.00	0.00
10	T_1u	3133	3133	118.23	0.00	0.00	0.00
11	T_1u	1281	1281	5.75	0.00	0.00	0.00
11	T_1u	1281	1281	5.75	0.00	0.00	0.00
11	T_1u	1281	1281	5.75	0.00	0.00	0.00
12	T_1u	886	886	10.87	0.00	0.00	0.00
12	T_1u	886	886	10.87	0.00	0.00	0.00
12	T_1u	886	886	10.87	0.00	0.00	0.00
13	T_2g	3125	3125	0.00	243.88	0.75	0.86
13	T_2g	3125	3125	0.00	243.88	0.75	0.86
13	T_2g	3125	3125	0.00	243.88	0.75	0.86
14	T_2g	1236	1236	0.00	6.11	0.75	0.86
14	T_2g	1236	1236	0.00	6.11	0.75	0.86
14	T_2g	1236	1236	0.00	6.11	0.75	0.86
15	T_2g	857	857	0.00	3.39	0.75	0.86
15	T_2g	857	857	0.00	3.39	0.75	0.86
15	T_2g	857	857	0.00	3.39	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	1089	1089	0.00	0.00	0.00	0.00
17	T_2u	1089	1089	0.00	0.00	0.00	0.00
17	T_2u	1089	1089	0.00	0.00	0.00	0.00
18	T_2u	853	853	0.00	0.00	0.00	0.00
18	T_2u	853	853	0.00	0.00	0.00	0.00
18	T_2u	853	853	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29510.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29510.2 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 PBE1PBE/Def2TZVPP

A	B	C
0.11346	0.11346	0.11346

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

Geometric Data calculated at PBE1PBE/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	1.408	1.408	1.408
H10	-1.408	1.408	1.408
H11	1.408	1.408	-1.408
H12	-1.408	1.408	-1.408
H13	1.408	-1.408	1.408
H14	-1.408	-1.408	1.408
H15	1.408	-1.408	-1.408
H16	-1.408	-1.408	-1.408

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5588	1.5588	2.2044	1.5588	2.2044	2.2044	2.6999	1.0880	2.3604	2.3604	3.1559	2.3604	3.1559	3.1559	3.7878
C2	1.5588		2.2044	1.5588	2.2044	1.5588	2.6999	2.2044	2.3604	1.0880	3.1559	2.3604	3.1559	2.3604	3.7878	3.1559
C3	1.5588	2.2044		1.5588	2.2044	2.6999	1.5588	2.2044	2.3604	3.1559	1.0880	2.3604	3.1559	3.7878	2.3604	3.1559
C4	2.2044	1.5588	1.5588		2.6999	2.2044	2.2044	1.5588	3.1559	2.3604	2.3604	1.0880	3.7878	3.1559	3.1559	2.3604
C5	1.5588	2.2044	2.2044	2.6999		1.5588	1.5588	2.2044	2.3604	3.1559	3.1559	3.7878	1.0880	2.3604	2.3604	3.1559
C6	2.2044	1.5588	2.6999	2.2044	1.5588		2.2044	1.5588	3.1559	2.3604	3.7878	3.1559	2.3604	1.0880	3.1559	2.3604
C7	2.2044	2.6999	1.5588	2.2044	1.5588	2.2044		1.5588	3.1559	3.7878	2.3604	3.1559	2.3604	3.1559	1.0880	2.3604
C8	2.6999	2.2044	2.2044	1.5588	2.2044	1.5588	1.5588		3.7878	3.1559	3.1559	2.3604	3.1559	2.3604	2.3604	1.0880
H9	1.0880	2.3604	2.3604	3.1559	2.3604	3.1559	3.1559	3.7878		2.8150	2.8150	3.9811	2.8150	3.9811	3.9811	4.8758
H10	2.3604	1.0880	3.1559	2.3604	3.1559	2.3604	3.7878	3.1559	2.8150		3.9811	2.8150	3.9811	2.8150	4.8758	3.9811
H11	2.3604	3.1559	1.0880	2.3604	3.1559	3.7878	2.3604	3.1559	2.8150	3.9811		2.8150	3.9811	4.8758	2.8150	3.9811
H12	3.1559	2.3604	2.3604	1.0880	3.7878	3.1559	3.1559	2.3604	3.9811	2.8150	2.8150		4.8758	3.9811	3.9811	2.8150
H13	2.3604	3.1559	3.1559	3.7878	1.0880	2.3604	2.3604	3.1559	2.8150	3.9811	3.9811	4.8758		2.8150	2.8150	3.9811
H14	3.1559	2.3604	3.7878	3.1559	2.3604	1.0880	3.1559	2.3604	3.9811	2.8150	4.8758	3.9811	2.8150		3.9811	2.8150
H15	3.1559	3.7878	2.3604	3.1559	2.3604	3.1559	1.0880	2.3604	3.9811	4.8758	2.8150	3.9811	2.8150	3.9811		2.8150
H16	3.7878	3.1559	3.1559	2.3604	3.1559	2.3604	2.3604	1.0880	4.8758	3.9811	3.9811	2.8150	3.9811	2.8150	2.8150

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 PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	C	-0.124
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124

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	-46.571	0.000	0.000
y	0.000	-46.571	0.000
z	0.000	0.000	-46.571

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	11.009	0.000	0.000
y	0.000	11.009	0.000
z	0.000	0.000	11.009

<r²> (average value of r²) Å²

<r²>	164.106
(<r²>)^1/2	12.810

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBE1PBE/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: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)