CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-309.337168
Energy at 298.15K	-309.347017
HF Energy	-309.337168
Nuclear repulsion energy	366.698469

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 B97D3/6-311+G(3df,2p)

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	3072	3032	0.00	820.02	0.00	0.00
2	A_1g	991	978	0.00	70.03	0.00	0.00
3	A_2u	3033	2994	0.00	0.00	0.00	0.00
4	A_2u	1023	1010	0.00	0.00	0.00	0.00
5	E_g	1079	1065	0.00	0.00	0.75	0.86
5	E_g	1079	1065	0.00	0.00	0.75	0.86
6	E_g	896	885	0.00	23.32	0.75	0.86
6	E_g	896	885	0.00	23.32	0.75	0.86
7	E_u	1151	1136	0.00	0.00	0.00	0.00
7	E_u	1151	1136	0.00	0.00	0.00	0.00
8	E_u	606	598	0.00	0.00	0.00	0.00
8	E_u	606	598	0.00	0.00	0.00	0.00
9	T_1g	1133	1119	0.00	0.00	0.75	0.86
9	T_1g	1133	1119	0.00	0.00	0.00	0.00
9	T_1g	1133	1119	0.00	0.00	0.75	0.86
10	T_1u	3051	3012	173.86	0.00	0.00	0.00
10	T_1u	3051	3012	173.86	0.00	0.00	0.00
10	T_1u	3051	3012	173.86	0.00	0.00	0.00
11	T_1u	1235	1219	4.32	0.00	0.00	0.00
11	T_1u	1235	1219	4.32	0.00	0.00	0.00
11	T_1u	1235	1219	4.32	0.00	0.00	0.00
12	T_1u	846	835	8.56	0.00	0.00	0.00
12	T_1u	846	835	8.56	0.00	0.00	0.00
12	T_1u	846	835	8.56	0.00	0.00	0.00
13	T_2g	3044	3005	0.00	301.61	0.75	0.86
13	T_2g	3044	3005	0.00	301.61	0.75	0.86
13	T_2g	3044	3005	0.00	301.61	0.75	0.86
14	T_2g	1185	1170	0.00	5.93	0.75	0.86
14	T_2g	1185	1170	0.00	5.93	0.75	0.86
14	T_2g	1185	1170	0.00	5.93	0.75	0.86
15	T_2g	820	809	0.00	1.45	0.75	0.86
15	T_2g	820	809	0.00	1.45	0.75	0.86
15	T_2g	820	809	0.00	1.45	0.75	0.86
16	T_2g	665	656	0.00	0.54	0.75	0.86
16	T_2g	665	656	0.00	0.54	0.75	0.86
16	T_2g	665	656	0.00	0.54	0.75	0.86
17	T_2u	1031	1018	0.00	0.00	0.00	0.00
17	T_2u	1031	1018	0.00	0.00	0.00	0.00
17	T_2u	1031	1018	0.00	0.00	0.00	0.00
18	T_2u	820	809	0.00	0.00	0.00	0.00
18	T_2u	820	809	0.00	0.00	0.00	0.00
18	T_2u	820	809	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28535.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 28164.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.11180	0.11180	0.11180

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

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	1.415	1.415	1.415
H10	-1.415	1.415	1.415
H11	1.415	1.415	-1.415
H12	-1.415	1.415	-1.415
H13	1.415	-1.415	1.415
H14	-1.415	-1.415	1.415
H15	1.415	-1.415	-1.415
H16	-1.415	-1.415	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5710	1.5710	2.2218	1.5710	2.2218	2.2218	2.7211	1.0911	2.3745	2.3745	3.1758	2.3745	3.1758	3.1758	3.8122
C2	1.5710		2.2218	1.5710	2.2218	1.5710	2.7211	2.2218	2.3745	1.0911	3.1758	2.3745	3.1758	2.3745	3.8122	3.1758
C3	1.5710	2.2218		1.5710	2.2218	2.7211	1.5710	2.2218	2.3745	3.1758	1.0911	2.3745	3.1758	3.8122	2.3745	3.1758
C4	2.2218	1.5710	1.5710		2.7211	2.2218	2.2218	1.5710	3.1758	2.3745	2.3745	1.0911	3.8122	3.1758	3.1758	2.3745
C5	1.5710	2.2218	2.2218	2.7211		1.5710	1.5710	2.2218	2.3745	3.1758	3.1758	3.8122	1.0911	2.3745	2.3745	3.1758
C6	2.2218	1.5710	2.7211	2.2218	1.5710		2.2218	1.5710	3.1758	2.3745	3.8122	3.1758	2.3745	1.0911	3.1758	2.3745
C7	2.2218	2.7211	1.5710	2.2218	1.5710	2.2218		1.5710	3.1758	3.8122	2.3745	3.1758	2.3745	3.1758	1.0911	2.3745
C8	2.7211	2.2218	2.2218	1.5710	2.2218	1.5710	1.5710		3.8122	3.1758	3.1758	2.3745	3.1758	2.3745	2.3745	1.0911
H9	1.0911	2.3745	2.3745	3.1758	2.3745	3.1758	3.1758	3.8122		2.8310	2.8310	4.0036	2.8310	4.0036	4.0036	4.9034
H10	2.3745	1.0911	3.1758	2.3745	3.1758	2.3745	3.8122	3.1758	2.8310		4.0036	2.8310	4.0036	2.8310	4.9034	4.0036
H11	2.3745	3.1758	1.0911	2.3745	3.1758	3.8122	2.3745	3.1758	2.8310	4.0036		2.8310	4.0036	4.9034	2.8310	4.0036
H12	3.1758	2.3745	2.3745	1.0911	3.8122	3.1758	3.1758	2.3745	4.0036	2.8310	2.8310		4.9034	4.0036	4.0036	2.8310
H13	2.3745	3.1758	3.1758	3.8122	1.0911	2.3745	2.3745	3.1758	2.8310	4.0036	4.0036	4.9034		2.8310	2.8310	4.0036
H14	3.1758	2.3745	3.8122	3.1758	2.3745	1.0911	3.1758	2.3745	4.0036	2.8310	4.9034	4.0036	2.8310		4.0036	2.8310
H15	3.1758	3.8122	2.3745	3.1758	2.3745	3.1758	1.0911	2.3745	4.0036	4.9034	2.8310	4.0036	2.8310	4.0036		2.8310
H16	3.8122	3.1758	3.1758	2.3745	3.1758	2.3745	2.3745	1.0911	4.9034	4.0036	4.0036	2.8310	4.0036	2.8310	2.8310

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 B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.083
3	C	-0.083
4	C	-0.083
5	C	-0.083
6	C	-0.083
7	C	-0.083
8	C	-0.083
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.083
14	H	0.083
15	H	0.083
16	H	0.083

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	-47.050	0.000	0.000
y	0.000	-47.050	0.000
z	0.000	0.000	-47.050

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	11.814	0.000	0.000
y	0.000	11.814	0.000
z	0.000	0.000	11.814

<r²> (average value of r²) Å²

<r²>	166.326
(<r²>)^1/2	12.897

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)