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All results from a given calculation for (Bicyclo[1.1.1]pentane)

using model chemistry: M06-2X/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at M06-2X/6-31G**
 hartrees
Energy at 0K-195.176064
Energy at 298.15K 
HF Energy-195.176064
Nuclear repulsion energy180.086910
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 M06-2X/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 3148 2991 0.00      
2 A1' 3091 2938 0.00      
3 A1' 1569 1492 0.00      
4 A1' 1150 1093 0.00      
5 A1' 903 858 0.00      
6 A1" 1012 962 0.00      
7 A2' 3155 2998 0.00      
8 A2' 978 929 0.00      
9 A2" 3143 2987 120.26      
10 A2" 1277 1213 34.68      
11 A2" 884 840 4.34      
12 E' 3159 3002 60.87      
12 E' 3159 3002 60.80      
13 E' 3086 2933 68.30      
13 E' 3086 2933 68.30      
14 E' 1514 1439 0.04      
14 E' 1514 1439 0.04      
15 E' 1292 1228 1.74      
15 E' 1292 1228 1.72      
16 E' 1125 1069 0.59      
16 E' 1125 1069 0.61      
17 E' 942 896 0.26      
17 E' 942 896 0.25      
18 E' 551 523 0.22      
18 E' 550 523 0.21      
19 E" 1224 1163 0.00      
19 E" 1224 1163 0.00      
20 E" 1163 1105 0.00      
20 E" 1163 1105 0.00      
21 E" 1041 989 0.00      
21 E" 1041 989 0.00      
22 E" 828 787 0.00      
22 E" 828 787 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 26078.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 24785.0 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 M06-2X/6-31G**
ABC
0.24323 0.24323 0.20959

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.932
C2 0.000 1.234 0.000
C3 1.069 -0.617 0.000
C4 -1.069 -0.617 0.000
C5 0.000 0.000 -0.932
H6 0.000 0.000 2.023
H7 0.000 0.000 -2.023
H8 0.906 1.847 0.000
H9 -0.906 1.847 0.000
H10 1.147 -1.708 0.000
H11 2.052 -0.139 0.000
H12 -2.052 -0.139 0.000
H13 -1.147 -1.708 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54661.54661.54661.86381.09142.95522.25832.25832.25832.25832.25832.2583
C21.54662.13782.13781.54662.37012.37011.09351.09353.15762.46942.46943.1576
C31.54662.13782.13781.54662.37012.37012.46943.15761.09351.09353.15762.4694
C41.54662.13782.13781.54662.37012.37013.15762.46942.46943.15761.09351.0935
C51.86381.54661.54661.54662.95521.09142.25832.25832.25832.25832.25832.2583
H61.09142.37012.37012.37012.95524.04662.88532.88532.88532.88532.88532.8853
H72.95522.37012.37012.37011.09144.04662.88532.88532.88532.88532.88532.8853
H82.25831.09352.46943.15762.25832.88532.88531.81153.56292.29313.56294.1046
H92.25831.09353.15762.46942.25832.88532.88531.81154.10463.56292.29313.5629
H102.25833.15761.09352.46942.25832.88532.88533.56294.10461.81153.56292.2931
H112.25832.46941.09353.15762.25832.88532.88532.29313.56291.81154.10463.5629
H122.25832.46943.15761.09352.25832.88532.88533.56292.29313.56294.10461.8115
H132.25833.15762.46941.09352.25832.88532.88534.10463.56292.29313.56291.8115

picture of Bicyclo[1.1.1]pentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 74.106 C1 C2 H8 116.559
C1 C2 H9 116.559 C1 C3 C5 74.106
C1 C3 H10 116.559 C1 C3 H11 116.559
C1 C4 C5 74.106 C1 C4 H12 116.559
C1 C4 H13 116.559 C2 C1 C3 87.444
C2 C1 C4 87.444 C2 C1 H6 127.053
C2 C5 C3 87.444 C2 C5 C4 87.444
C2 C5 H7 127.053 C3 C1 C4 87.444
C3 C1 H6 127.053 C3 C5 C4 87.444
C3 C5 H7 127.053 C4 C1 H6 127.053
C4 C5 H7 127.053 C5 C2 H8 116.559
C5 C2 H9 116.559 C5 C3 H10 116.559
C5 C3 H11 116.559 C5 C4 H12 116.559
C5 C4 H13 116.559 H8 C2 H9 111.854
H10 C3 H11 111.854 H12 C4 H13 111.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.128      
2 C -0.193      
3 C -0.193      
4 C -0.193      
5 C -0.128      
6 H 0.098      
7 H 0.098      
8 H 0.106      
9 H 0.106      
10 H 0.106      
11 H 0.106      
12 H 0.106      
13 H 0.106      


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
 xyz
x -31.589 0.000 0.000
y 0.000 -31.589 0.000
z 0.000 0.000 -31.856
Traceless
 xyz
x 0.134 0.000 0.000
y 0.000 0.134 0.000
z 0.000 0.000 -0.267
Polar
3z2-r2-0.534
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.584 0.000 0.000
y 0.000 7.575 0.000
z 0.000 0.000 6.689


<r2> (average value of r2) Å2
<r2> 91.204
(<r2>)1/2 9.550