CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.507081
Energy at 298.15K	-309.517187
HF Energy	-309.507081
Nuclear repulsion energy	369.305596

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 mPW1PW91/aug-cc-pVTZ

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	3152	3020	0.00	736.42	0.00	0.00
2	A_1g	1043	1000	0.00	69.85	0.00	0.00
3	A_2u	3115	2985	0.00	0.00	0.00	0.00
4	A_2u	1049	1005	0.00	0.00	0.00	0.00
5	E_g	1134	1087	0.00	0.13	0.75	0.86
5	E_g	1134	1087	0.00	0.13	0.75	0.86
6	E_g	930	891	0.00	21.42	0.75	0.86
6	E_g	930	891	0.00	21.42	0.75	0.86
7	E_u	1183	1134	0.00	0.00	0.00	0.00
7	E_u	1183	1134	0.00	0.00	0.00	0.00
8	E_u	624	598	0.00	0.00	0.00	0.00
8	E_u	624	598	0.00	0.00	0.00	0.00
9	T_1g	1170	1121	0.00	0.00	0.75	0.86
9	T_1g	1170	1121	0.00	0.00	0.75	0.86
9	T_1g	1170	1121	0.00	0.00	0.75	0.86
10	T_1u	3133	3001	122.06	0.00	0.00	0.00
10	T_1u	3133	3001	122.06	0.00	0.00	0.00
10	T_1u	3133	3001	122.06	0.00	0.00	0.00
11	T_1u	1282	1229	5.40	0.00	0.00	0.00
11	T_1u	1282	1229	5.40	0.00	0.00	0.00
11	T_1u	1282	1229	5.40	0.00	0.00	0.00
12	T_1u	884	847	10.47	0.00	0.00	0.00
12	T_1u	884	847	10.47	0.00	0.00	0.00
12	T_1u	884	847	10.47	0.00	0.00	0.00
13	T_2g	3125	2994	0.00	249.82	0.75	0.86
13	T_2g	3125	2994	0.00	249.82	0.75	0.86
13	T_2g	3125	2994	0.00	249.82	0.75	0.86
14	T_2g	1235	1184	0.00	5.91	0.75	0.86
14	T_2g	1235	1184	0.00	5.91	0.75	0.86
14	T_2g	1235	1184	0.00	5.91	0.75	0.86
15	T_2g	855	820	0.00	1.74	0.75	0.86
15	T_2g	855	820	0.00	1.74	0.75	0.86
15	T_2g	855	820	0.00	1.74	0.75	0.86
16	T_2g	678	649	0.00	0.45	0.75	0.86
16	T_2g	678	649	0.00	0.45	0.75	0.86
16	T_2g	678	649	0.00	0.45	0.75	0.86
17	T_2u	1087	1041	0.00	0.00	0.00	0.00
17	T_2u	1087	1041	0.00	0.00	0.00	0.00
17	T_2u	1087	1041	0.00	0.00	0.00	0.00
18	T_2u	853	817	0.00	0.00	0.00	0.00
18	T_2u	853	817	0.00	0.00	0.00	0.00
18	T_2u	853	817	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29503.7 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 28267.5 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.11342	0.11342	0.11342

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5593	1.5593	2.2052	1.5593	2.2052	2.2052	2.7008	1.0864	2.3596	2.3596	3.1552	2.3596	3.1552	3.1552	3.7872
C2	1.5593		2.2052	1.5593	2.2052	1.5593	2.7008	2.2052	2.3596	1.0864	3.1552	2.3596	3.1552	2.3596	3.7872	3.1552
C3	1.5593	2.2052		1.5593	2.2052	2.7008	1.5593	2.2052	2.3596	3.1552	1.0864	2.3596	3.1552	3.7872	2.3596	3.1552
C4	2.2052	1.5593	1.5593		2.7008	2.2052	2.2052	1.5593	3.1552	2.3596	2.3596	1.0864	3.7872	3.1552	3.1552	2.3596
C5	1.5593	2.2052	2.2052	2.7008		1.5593	1.5593	2.2052	2.3596	3.1552	3.1552	3.7872	1.0864	2.3596	2.3596	3.1552
C6	2.2052	1.5593	2.7008	2.2052	1.5593		2.2052	1.5593	3.1552	2.3596	3.7872	3.1552	2.3596	1.0864	3.1552	2.3596
C7	2.2052	2.7008	1.5593	2.2052	1.5593	2.2052		1.5593	3.1552	3.7872	2.3596	3.1552	2.3596	3.1552	1.0864	2.3596
C8	2.7008	2.2052	2.2052	1.5593	2.2052	1.5593	1.5593		3.7872	3.1552	3.1552	2.3596	3.1552	2.3596	2.3596	1.0864
H9	1.0864	2.3596	2.3596	3.1552	2.3596	3.1552	3.1552	3.7872		2.8138	2.8138	3.9793	2.8138	3.9793	3.9793	4.8736
H10	2.3596	1.0864	3.1552	2.3596	3.1552	2.3596	3.7872	3.1552	2.8138		3.9793	2.8138	3.9793	2.8138	4.8736	3.9793
H11	2.3596	3.1552	1.0864	2.3596	3.1552	3.7872	2.3596	3.1552	2.8138	3.9793		2.8138	3.9793	4.8736	2.8138	3.9793
H12	3.1552	2.3596	2.3596	1.0864	3.7872	3.1552	3.1552	2.3596	3.9793	2.8138	2.8138		4.8736	3.9793	3.9793	2.8138
H13	2.3596	3.1552	3.1552	3.7872	1.0864	2.3596	2.3596	3.1552	2.8138	3.9793	3.9793	4.8736		2.8138	2.8138	3.9793
H14	3.1552	2.3596	3.7872	3.1552	2.3596	1.0864	3.1552	2.3596	3.9793	2.8138	4.8736	3.9793	2.8138		3.9793	2.8138
H15	3.1552	3.7872	2.3596	3.1552	2.3596	3.1552	1.0864	2.3596	3.9793	4.8736	2.8138	3.9793	2.8138	3.9793		2.8138
H16	3.7872	3.1552	3.1552	2.3596	3.1552	2.3596	2.3596	1.0864	4.8736	3.9793	3.9793	2.8138	3.9793	2.8138	2.8138

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 mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.362
3	C	-0.362
4	C	-0.362
5	C	-0.362
6	C	-0.362
7	C	-0.362
8	C	-0.362
9	H	0.362
10	H	0.362
11	H	0.362
12	H	0.362
13	H	0.362
14	H	0.362
15	H	0.362
16	H	0.362

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	-46.516	0.000	0.000
y	0.000	-46.516	0.000
z	0.000	0.000	-46.516

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	11.261	0.000	0.000
y	0.000	11.261	0.000
z	0.000	0.000	11.261

<r²> (average value of r²) Å²

<r²>	164.090
(<r²>)^1/2	12.810

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)