CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-309.157251
Energy at 298.15K	-309.167012
HF Energy	-309.157251
Nuclear repulsion energy	366.153251

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/TZVP

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	3064	3030	0.00	749.51	0.00	0.00
2	A_1g	1002	991	0.00	59.86	0.00	0.00
3	A_2u	3027	2993	0.00	0.00	0.00	0.00
4	A_2u	906	896	0.00	0.00	0.00	0.00
5	E_g	1082	1070	0.00	0.03	0.75	0.86
5	E_g	1082	1070	0.00	0.03	0.75	0.86
6	E_g	899	889	0.00	30.07	0.75	0.86
6	E_g	899	889	0.00	30.07	0.75	0.86
7	E_u	1144	1131	0.00	0.00	0.00	0.00
7	E_u	1144	1131	0.00	0.00	0.00	0.00
8	E_u	588	581	0.00	0.00	0.00	0.00
8	E_u	588	581	0.00	0.00	0.00	0.00
9	T_1g	1121	1109	0.00	0.00	0.00	0.00
9	T_1g	1121	1109	0.00	0.00	0.00	0.00
9	T_1g	1121	1109	0.00	0.00	0.00	0.00
10	T_1u	3045	3011	134.23	0.00	0.00	0.00
10	T_1u	3045	3011	134.23	0.00	0.00	0.00
10	T_1u	3045	3011	134.23	0.00	0.00	0.00
11	T_1u	1227	1213	7.78	0.00	0.00	0.00
11	T_1u	1227	1213	7.78	0.00	0.00	0.00
11	T_1u	1227	1213	7.78	0.00	0.00	0.00
12	T_1u	848	838	11.13	0.00	0.00	0.00
12	T_1u	848	838	11.13	0.00	0.00	0.00
12	T_1u	848	838	11.13	0.00	0.00	0.00
13	T_2g	3038	3004	0.00	277.94	0.75	0.86
13	T_2g	3038	3004	0.00	277.94	0.75	0.86
13	T_2g	3038	3004	0.00	277.94	0.75	0.86
14	T_2g	1175	1162	0.00	7.45	0.75	0.86
14	T_2g	1175	1162	0.00	7.45	0.75	0.86
14	T_2g	1175	1162	0.00	7.45	0.75	0.86
15	T_2g	816	807	0.00	4.45	0.75	0.86
15	T_2g	816	807	0.00	4.45	0.75	0.86
15	T_2g	816	807	0.00	4.45	0.75	0.86
16	T_2g	641	633	0.00	1.39	0.75	0.86
16	T_2g	641	633	0.00	1.39	0.75	0.86
16	T_2g	641	633	0.00	1.39	0.75	0.86
17	T_2u	1031	1020	0.00	0.00	0.00	0.00
17	T_2u	1031	1020	0.00	0.00	0.00	0.00
17	T_2u	1031	1020	0.00	0.00	0.00	0.00
18	T_2u	821	812	0.00	0.00	0.00	0.00
18	T_2u	821	812	0.00	0.00	0.00	0.00
18	T_2u	821	812	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28355.4 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 28037.9 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/TZVP

A	B	C
0.11150	0.11150	0.11150

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.786	0.786
C2	-0.786	0.786	0.786
C3	0.786	0.786	-0.786
C4	-0.786	0.786	-0.786
C5	0.786	-0.786	0.786
C6	-0.786	-0.786	0.786
C7	0.786	-0.786	-0.786
C8	-0.786	-0.786	-0.786
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		1.5726	1.5726	2.2240	1.5726	2.2240	2.2240	2.7239	1.0963	2.3803	2.3803	3.1827	2.3803	3.1827	3.1827	3.8201
C2	1.5726		2.2240	1.5726	2.2240	1.5726	2.7239	2.2240	2.3803	1.0963	3.1827	2.3803	3.1827	2.3803	3.8201	3.1827
C3	1.5726	2.2240		1.5726	2.2240	2.7239	1.5726	2.2240	2.3803	3.1827	1.0963	2.3803	3.1827	3.8201	2.3803	3.1827
C4	2.2240	1.5726	1.5726		2.7239	2.2240	2.2240	1.5726	3.1827	2.3803	2.3803	1.0963	3.8201	3.1827	3.1827	2.3803
C5	1.5726	2.2240	2.2240	2.7239		1.5726	1.5726	2.2240	2.3803	3.1827	3.1827	3.8201	1.0963	2.3803	2.3803	3.1827
C6	2.2240	1.5726	2.7239	2.2240	1.5726		2.2240	1.5726	3.1827	2.3803	3.8201	3.1827	2.3803	1.0963	3.1827	2.3803
C7	2.2240	2.7239	1.5726	2.2240	1.5726	2.2240		1.5726	3.1827	3.8201	2.3803	3.1827	2.3803	3.1827	1.0963	2.3803
C8	2.7239	2.2240	2.2240	1.5726	2.2240	1.5726	1.5726		3.8201	3.1827	3.1827	2.3803	3.1827	2.3803	2.3803	1.0963
H9	1.0963	2.3803	2.3803	3.1827	2.3803	3.1827	3.1827	3.8201		2.8385	2.8385	4.0142	2.8385	4.0142	4.0142	4.9164
H10	2.3803	1.0963	3.1827	2.3803	3.1827	2.3803	3.8201	3.1827	2.8385		4.0142	2.8385	4.0142	2.8385	4.9164	4.0142
H11	2.3803	3.1827	1.0963	2.3803	3.1827	3.8201	2.3803	3.1827	2.8385	4.0142		2.8385	4.0142	4.9164	2.8385	4.0142
H12	3.1827	2.3803	2.3803	1.0963	3.8201	3.1827	3.1827	2.3803	4.0142	2.8385	2.8385		4.9164	4.0142	4.0142	2.8385
H13	2.3803	3.1827	3.1827	3.8201	1.0963	2.3803	2.3803	3.1827	2.8385	4.0142	4.0142	4.9164		2.8385	2.8385	4.0142
H14	3.1827	2.3803	3.8201	3.1827	2.3803	1.0963	3.1827	2.3803	4.0142	2.8385	4.9164	4.0142	2.8385		4.0142	2.8385
H15	3.1827	3.8201	2.3803	3.1827	2.3803	3.1827	1.0963	2.3803	4.0142	4.9164	2.8385	4.0142	2.8385	4.0142		2.8385
H16	3.8201	3.1827	3.1827	2.3803	3.1827	2.3803	2.3803	1.0963	4.9164	4.0142	4.0142	2.8385	4.0142	2.8385	2.8385

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/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.133
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.133

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	-47.080	0.000	0.000
y	0.000	-47.080	0.000
z	0.000	0.000	-47.080

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	11.243	0.000	0.000
y	0.000	11.243	0.000
z	0.000	0.000	11.243

<r²> (average value of r²) Å²

<r²>	166.782
(<r²>)^1/2	12.914

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/TZVP

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)