CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-309.245562
Energy at 298.15K	-309.255402
HF Energy	-309.245562
Nuclear repulsion energy	366.045832

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 B97D3/6-31G*

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	3090	3029	0.00	584.78	0.00	0.00
2	A_1g	995	976	0.00	49.03	0.00	0.00
3	A_2u	3051	2991	0.00	0.00	0.00	0.00
4	A_2u	1020	1000	0.00	0.00	0.00	0.00
5	E_g	1094	1072	0.00	2.06	0.75	0.86
5	E_g	1094	1072	0.00	2.06	0.75	0.86
6	E_g	904	886	0.00	38.59	0.75	0.86
6	E_g	904	886	0.00	38.59	0.75	0.86
7	E_u	1163	1140	0.00	0.00	0.00	0.00
7	E_u	1163	1140	0.00	0.00	0.00	0.00
8	E_u	613	601	0.00	0.00	0.00	0.00
8	E_u	613	601	0.00	0.00	0.00	0.00
9	T_1g	1132	1110	0.00	0.00	0.00	0.00
9	T_1g	1132	1110	0.00	0.00	0.00	0.00
9	T_1g	1132	1110	0.00	0.00	0.00	0.00
10	T_1u	3070	3010	179.79	0.00	0.00	0.00
10	T_1u	3070	3010	179.79	0.00	0.00	0.00
10	T_1u	3070	3010	179.79	0.00	0.00	0.00
11	T_1u	1252	1228	2.43	0.00	0.00	0.00
11	T_1u	1252	1228	2.43	0.00	0.00	0.00
11	T_1u	1252	1228	2.43	0.00	0.00	0.00
12	T_1u	851	834	5.95	0.00	0.00	0.00
12	T_1u	851	834	5.95	0.00	0.00	0.00
12	T_1u	851	834	5.95	0.00	0.00	0.00
13	T_2g	3063	3003	0.00	264.42	0.75	0.86
13	T_2g	3063	3003	0.00	264.42	0.75	0.86
13	T_2g	3063	3003	0.00	264.42	0.75	0.86
14	T_2g	1208	1184	0.00	12.32	0.75	0.86
14	T_2g	1208	1184	0.00	12.32	0.75	0.86
14	T_2g	1208	1184	0.00	12.32	0.75	0.86
15	T_2g	829	813	0.00	7.54	0.75	0.86
15	T_2g	829	813	0.00	7.54	0.75	0.86
15	T_2g	829	813	0.00	7.54	0.75	0.86
16	T_2g	669	656	0.00	0.85	0.75	0.86
16	T_2g	669	656	0.00	0.85	0.75	0.86
16	T_2g	669	656	0.00	0.85	0.75	0.86
17	T_2u	1049	1029	0.00	0.00	0.00	0.00
17	T_2u	1049	1029	0.00	0.00	0.00	0.00
17	T_2u	1049	1029	0.00	0.00	0.00	0.00
18	T_2u	831	815	0.00	0.00	0.00	0.00
18	T_2u	831	815	0.00	0.00	0.00	0.00
18	T_2u	831	815	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28780.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 28216.7 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 B97D3/6-31G*

A	B	C
0.11143	0.11143	0.11143

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

Geometric Data calculated at B97D3/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.419	1.419	1.419
H10	-1.419	1.419	1.419
H11	1.419	1.419	-1.419
H12	-1.419	1.419	-1.419
H13	1.419	-1.419	1.419
H14	-1.419	-1.419	1.419
H15	1.419	-1.419	-1.419
H16	-1.419	-1.419	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5732	1.5732	2.2249	1.5732	2.2249	2.2249	2.7249	1.0960	2.3806	2.3806	3.1833	2.3806	3.1833	3.1833	3.8209
C2	1.5732		2.2249	1.5732	2.2249	1.5732	2.7249	2.2249	2.3806	1.0960	3.1833	2.3806	3.1833	2.3806	3.8209	3.1833
C3	1.5732	2.2249		1.5732	2.2249	2.7249	1.5732	2.2249	2.3806	3.1833	1.0960	2.3806	3.1833	3.8209	2.3806	3.1833
C4	2.2249	1.5732	1.5732		2.7249	2.2249	2.2249	1.5732	3.1833	2.3806	2.3806	1.0960	3.8209	3.1833	3.1833	2.3806
C5	1.5732	2.2249	2.2249	2.7249		1.5732	1.5732	2.2249	2.3806	3.1833	3.1833	3.8209	1.0960	2.3806	2.3806	3.1833
C6	2.2249	1.5732	2.7249	2.2249	1.5732		2.2249	1.5732	3.1833	2.3806	3.8209	3.1833	2.3806	1.0960	3.1833	2.3806
C7	2.2249	2.7249	1.5732	2.2249	1.5732	2.2249		1.5732	3.1833	3.8209	2.3806	3.1833	2.3806	3.1833	1.0960	2.3806
C8	2.7249	2.2249	2.2249	1.5732	2.2249	1.5732	1.5732		3.8209	3.1833	3.1833	2.3806	3.1833	2.3806	2.3806	1.0960
H9	1.0960	2.3806	2.3806	3.1833	2.3806	3.1833	3.1833	3.8209		2.8388	2.8388	4.0146	2.8388	4.0146	4.0146	4.9169
H10	2.3806	1.0960	3.1833	2.3806	3.1833	2.3806	3.8209	3.1833	2.8388		4.0146	2.8388	4.0146	2.8388	4.9169	4.0146
H11	2.3806	3.1833	1.0960	2.3806	3.1833	3.8209	2.3806	3.1833	2.8388	4.0146		2.8388	4.0146	4.9169	2.8388	4.0146
H12	3.1833	2.3806	2.3806	1.0960	3.8209	3.1833	3.1833	2.3806	4.0146	2.8388	2.8388		4.9169	4.0146	4.0146	2.8388
H13	2.3806	3.1833	3.1833	3.8209	1.0960	2.3806	2.3806	3.1833	2.8388	4.0146	4.0146	4.9169		2.8388	2.8388	4.0146
H14	3.1833	2.3806	3.8209	3.1833	2.3806	1.0960	3.1833	2.3806	4.0146	2.8388	4.9169	4.0146	2.8388		4.0146	2.8388
H15	3.1833	3.8209	2.3806	3.1833	2.3806	3.1833	1.0960	2.3806	4.0146	4.9169	2.8388	4.0146	2.8388	4.0146		2.8388
H16	3.8209	3.1833	3.1833	2.3806	3.1833	2.3806	2.3806	1.0960	4.9169	4.0146	4.0146	2.8388	4.0146	2.8388	2.8388

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 B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	C	-0.117
8	C	-0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117

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	-46.067	0.000	0.000
y	0.000	-46.067	0.000
z	0.000	0.000	-46.067

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	10.119	0.000	0.000
y	0.000	10.119	0.000
z	0.000	0.000	10.119

<r²> (average value of r²) Å²

<r²>	166.224
(<r²>)^1/2	12.893

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)