return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-155.872044
Energy at 298.15K-155.878408
HF Energy-155.872044
Nuclear repulsion energy116.905530
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 B1B95/6-31G**
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 3299 3150 2.43      
2 A1 3211 3066 22.09      
3 A1 3101 2961 57.03      
4 A1 1564 1493 0.18      
5 A1 1340 1279 1.40      
6 A1 1128 1077 0.00      
7 A1 916 874 1.11      
8 A1 706 675 8.95      
9 A1 430 410 1.25      
10 A2 1196 1142 0.00      
11 A2 1095 1045 0.00      
12 A2 951 908 0.00      
13 A2 881 841 0.00      
14 B1 3286 3137 6.10      
15 B1 1199 1145 12.82      
16 B1 1150 1098 9.71      
17 B1 1019 973 2.52      
18 B1 789 753 65.98      
19 B2 3214 3068 15.51      
20 B2 3106 2965 41.78      
21 B2 1520 1451 0.31      
22 B2 1357 1296 0.05      
23 B2 1125 1075 0.65      
24 B2 963 919 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 19271.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18400.3 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 B1B95/6-31G**
ABC
0.58478 0.31427 0.28384

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.740 0.000 -0.321
C2 -0.740 0.000 -0.321
C3 0.000 1.126 0.314
C4 0.000 -1.126 0.314
H5 1.432 0.000 -1.148
H6 -1.432 0.000 -1.148
H7 0.000 2.077 -0.212
H8 0.000 -2.077 -0.212
H9 0.000 1.218 1.402
H10 0.000 -1.218 1.402

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.48081.48921.48921.07872.32472.20762.20762.23582.2358
C21.48081.48921.48922.32471.07872.20762.20762.23582.2358
C31.48921.48922.25152.33572.33571.08703.24561.09212.5843
C41.48921.48922.25152.33572.33573.24561.08702.58431.0921
H51.07872.32472.33572.33572.86382.69072.69073.16843.1684
H62.32471.07872.33572.33572.86382.69072.69073.16843.1684
H72.20762.20761.08703.24562.69072.69074.15381.82853.6694
H82.20762.20763.24561.08702.69072.69074.15383.66941.8285
H92.23582.23581.09212.58433.16843.16841.82853.66942.4365
H102.23582.23582.58431.09213.16843.16843.66941.82852.4365

picture of Bicyclo[1.1.0]butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.187 C1 C2 C4 60.187
C1 C2 H6 129.872 C1 C3 C2 59.625
C1 C3 H7 117.085 C1 C3 H9 119.234
C1 C4 C2 59.625 C1 C4 H8 117.085
C1 C4 H10 119.234 C2 C1 C3 60.187
C2 C1 C4 60.187 C2 C1 H5 129.872
C2 C3 H7 117.085 C2 C3 H9 119.234
C2 C4 H8 117.085 C2 C4 H10 119.234
C3 C1 C4 98.215 C3 C1 H5 130.209
C3 C2 C4 98.215 C3 C2 H6 130.209
C4 C1 H5 130.209 C4 C2 H6 130.209
H7 C3 H9 114.093 H8 C4 H10 114.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 C -0.130      
3 C -0.364      
4 C -0.364      
5 H 0.171      
6 H 0.171      
7 H 0.165      
8 H 0.165      
9 H 0.158      
10 H 0.158      


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 -0.778 0.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.108 0.000 0.000
y 0.000 -23.682 0.000
z 0.000 0.000 -23.537
Traceless
 xyz
x -2.499 0.000 0.000
y 0.000 1.140 0.000
z 0.000 0.000 1.358
Polar
3z2-r22.717
x2-y2-2.426
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.886 0.000 0.000
y 0.000 6.277 0.000
z 0.000 0.000 5.237


<r2> (average value of r2) Å2
<r2> 61.821
(<r2>)1/2 7.863