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All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-154.625608
Energy at 298.15K-154.627654
HF Energy-154.625608
Nuclear repulsion energy 
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 B97D3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3081 3020 0.00      
2 Ag 2172 2130 0.00      
3 Ag 1463 1435 0.00      
4 Ag 894 876 0.00      
5 Au 759 744 0.00      
6 B1u 3082 3022 17.35      
7 B1u 1658 1626 8.85      
8 B1u 1406 1379 0.11      
9 B2g 833 817 0.00      
10 B2g 586 575 0.00      
11 B2u 3152 3090 17.71      
12 B2u 1036 1016 0.01      
13 B2u 223 219 4.97      
14 B3g 3152 3090 0.00      
15 B3g 1008 989 0.00      
16 B3g 352 345 0.00      
17 B3u 834 817 98.98      
18 B3u 234 229 2.56      

Unscaled Zero Point Vibrational Energy (zpe) 12962.6 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 12708.5 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 B97D3/6-31G*
ABC
4.83160 0.13156 0.12808

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.638
C2 0.000 0.000 -0.638
C3 0.000 0.000 1.963
C4 0.000 0.000 -1.963
H5 0.000 0.930 2.536
H6 0.000 -0.930 2.536
H7 0.000 0.930 -2.536
H8 0.000 -0.930 -2.536

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C11.27521.32502.60022.11452.11453.30763.3076
C21.27522.60021.32503.30763.30762.11452.1145
C31.32502.60023.92521.09311.09314.59424.5942
C42.60021.32503.92524.59424.59421.09311.0931
H52.11453.30761.09314.59421.86065.07295.4033
H62.11453.30761.09314.59421.86065.40335.0729
H73.30762.11454.59421.09315.07295.40331.8606
H83.30762.11454.59421.09315.40335.07291.8606

picture of Butatriene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 H5 121.660
C1 C3 H6 121.660 C2 C1 C3 180.000
C2 C4 H7 121.660 C2 C4 H8 121.660
H5 C3 H6 116.680 H7 C4 H8 116.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.229      
2 C 0.229      
3 C -0.582      
4 C -0.582      
5 H 0.176      
6 H 0.176      
7 H 0.176      
8 H 0.176      


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 -25.761 0.000 0.000
y 0.000 -22.435 0.000
z 0.000 0.000 -17.951
Traceless
 xyz
x -5.568 0.000 0.000
y 0.000 -0.580 0.000
z 0.000 0.000 6.148
Polar
3z2-r212.296
x2-y2-3.326
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.160 0.000 0.000
y 0.000 3.867 0.000
z 0.000 0.000 14.812


<r2> (average value of r2) Å2
<r2> 94.066
(<r2>)1/2 9.699