CCCBDB calculation results Page

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

Energy calculated at B1B95/daug-cc-pVDZ

	hartrees
Energy at 0K	-309.376467
Energy at 298.15K	-309.386550
HF Energy	-309.376467
Nuclear repulsion energy	369.271468

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 B1B95/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	3182	3182	0.00	1295.04	0.00	0.00
2	A_1g	1053	1053	0.00	3813.63	0.00	0.00
3	A_2u	3137	3137	0.00	0.00	0.00	0.00
4	A_2u	1032	1032	0.00	0.00	0.00	0.00
5	E_g	1142	1142	0.00	816.15	0.75	0.86
5	E_g	1142	1142	0.00	816.09	0.75	0.86
6	E_g	928	928	0.00	452.47	0.75	0.86
6	E_g	928	928	0.00	452.22	0.75	0.86
7	E_u	1168	1168	0.00	0.00	0.00	0.00
7	E_u	1168	1168	0.00	0.00	0.00	0.00
8	E_u	612	612	0.00	0.00	0.00	0.00
8	E_u	612	612	0.00	0.00	0.00	0.00
9	T_1g	1156	1156	0.00	0.00	0.75	0.86
9	T_1g	1156	1156	0.00	0.00	0.75	0.86
9	T_1g	1156	1156	0.00	0.00	0.75	0.86
10	T_1u	3157	3157	118.73	0.00	0.75	0.86
10	T_1u	3157	3157	118.73	0.00	0.75	0.86
10	T_1u	3157	3157	118.73	0.00	0.75	0.86
11	T_1u	1281	1281	4.27	0.00	0.00	0.00
11	T_1u	1281	1281	4.27	0.00	0.00	0.00
11	T_1u	1281	1281	4.27	0.00	0.00	0.00
12	T_1u	891	891	9.24	0.00	0.00	0.00
12	T_1u	891	891	9.24	0.00	0.00	0.00
12	T_1u	891	891	9.24	0.00	0.00	0.00
13	T_2g	3160	3160	0.00	2364.10	0.75	0.86
13	T_2g	3160	3160	0.00	2363.92	0.75	0.86
13	T_2g	3160	3160	0.00	2364.02	0.75	0.86
14	T_2g	1237	1237	0.00	1088.29	0.75	0.86
14	T_2g	1237	1237	0.00	1088.89	0.75	0.86
14	T_2g	1237	1237	0.00	1088.42	0.75	0.86
15	T_2g	859	859	0.00	100.37	0.75	0.86
15	T_2g	859	859	0.00	100.30	0.75	0.86
15	T_2g	859	859	0.00	100.25	0.75	0.86
16	T_2g	661	661	0.00	115.12	0.75	0.86
16	T_2g	661	661	0.00	115.06	0.75	0.86
16	T_2g	661	661	0.00	115.07	0.75	0.86
17	T_2u	1095	1095	0.00	0.00	0.00	0.00
17	T_2u	1095	1095	0.00	0.00	0.00	0.00
17	T_2u	1095	1095	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29574.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29574.6 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 B1B95/daug-cc-pVDZ

A	B	C
0.11344	0.11344	0.11344

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

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	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5584	1.5584	2.2039	1.5584	2.2039	2.2039	2.6992	1.0917	2.3632	2.3632	3.1587	2.3632	3.1587	3.1587	3.7909
C2	1.5584		2.2039	1.5584	2.2039	1.5584	2.6992	2.2039	2.3632	1.0917	3.1587	2.3632	3.1587	2.3632	3.7909	3.1587
C3	1.5584	2.2039		1.5584	2.2039	2.6992	1.5584	2.2039	2.3632	3.1587	1.0917	2.3632	3.1587	3.7909	2.3632	3.1587
C4	2.2039	1.5584	1.5584		2.6992	2.2039	2.2039	1.5584	3.1587	2.3632	2.3632	1.0917	3.7909	3.1587	3.1587	2.3632
C5	1.5584	2.2039	2.2039	2.6992		1.5584	1.5584	2.2039	2.3632	3.1587	3.1587	3.7909	1.0917	2.3632	2.3632	3.1587
C6	2.2039	1.5584	2.6992	2.2039	1.5584		2.2039	1.5584	3.1587	2.3632	3.7909	3.1587	2.3632	1.0917	3.1587	2.3632
C7	2.2039	2.6992	1.5584	2.2039	1.5584	2.2039		1.5584	3.1587	3.7909	2.3632	3.1587	2.3632	3.1587	1.0917	2.3632
C8	2.6992	2.2039	2.2039	1.5584	2.2039	1.5584	1.5584		3.7909	3.1587	3.1587	2.3632	3.1587	2.3632	2.3632	1.0917
H9	1.0917	2.3632	2.3632	3.1587	2.3632	3.1587	3.1587	3.7909		2.8189	2.8189	3.9866	2.8189	3.9866	3.9866	4.8826
H10	2.3632	1.0917	3.1587	2.3632	3.1587	2.3632	3.7909	3.1587	2.8189		3.9866	2.8189	3.9866	2.8189	4.8826	3.9866
H11	2.3632	3.1587	1.0917	2.3632	3.1587	3.7909	2.3632	3.1587	2.8189	3.9866		2.8189	3.9866	4.8826	2.8189	3.9866
H12	3.1587	2.3632	2.3632	1.0917	3.7909	3.1587	3.1587	2.3632	3.9866	2.8189	2.8189		4.8826	3.9866	3.9866	2.8189
H13	2.3632	3.1587	3.1587	3.7909	1.0917	2.3632	2.3632	3.1587	2.8189	3.9866	3.9866	4.8826		2.8189	2.8189	3.9866
H14	3.1587	2.3632	3.7909	3.1587	2.3632	1.0917	3.1587	2.3632	3.9866	2.8189	4.8826	3.9866	2.8189		3.9866	2.8189
H15	3.1587	3.7909	2.3632	3.1587	2.3632	3.1587	1.0917	2.3632	3.9866	4.8826	2.8189	3.9866	2.8189	3.9866		2.8189
H16	3.7909	3.1587	3.1587	2.3632	3.1587	2.3632	2.3632	1.0917	4.8826	3.9866	3.9866	2.8189	3.9866	2.8189	2.8189

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 B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.713
2	C	0.713
3	C	0.713
4	C	0.713
5	C	0.713
6	C	0.713
7	C	0.713
8	C	0.713
9	H	-0.713
10	H	-0.713
11	H	-0.713
12	H	-0.713
13	H	-0.713
14	H	-0.713
15	H	-0.713
16	H	-0.713

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	-46.687	0.000	0.000
y	0.000	-46.687	0.000
z	0.000	0.000	-46.687

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	11.383	0.000	0.000
y	0.000	11.383	0.000
z	0.000	0.000	11.383

<r²> (average value of r²) Å²

<r²>	164.264
(<r²>)^1/2	12.817

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B1B95/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: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)