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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-133.899995
Energy at 298.15K-133.905293
HF Energy-133.899995
Nuclear repulsion energy70.757499
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 BLYP/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3566 3547 12.69      
2 A 3457 3439 8.23      
3 A 3176 3160 14.71      
4 A 3092 3076 11.33      
5 A 3081 3065 10.63      
6 A 1650 1642 182.33      
7 A 1608 1600 21.78      
8 A 1416 1408 2.74      
9 A 1301 1294 16.02      
10 A 1243 1237 43.36      
11 A 1039 1033 16.71      
12 A 956 951 29.61      
13 A 931 926 5.56      
14 A 766 762 73.19      
15 A 671 667 9.28      
16 A 557 554 282.75      
17 A 454 452 2.27      
18 A 344 342 54.41      

Unscaled Zero Point Vibrational Energy (zpe) 14654.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14576.9 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 BLYP/6-31+G**
ABC
1.86898 0.32628 0.27979

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.266 -0.198 0.015
C2 0.069 0.434 0.001
N3 -1.197 -0.172 -0.083
H4 1.351 -1.289 0.023
H5 2.191 0.378 -0.002
H6 0.022 1.528 -0.013
H7 -1.229 -1.169 0.129
H8 -1.967 0.340 0.344

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35402.46471.09401.09002.12752.67973.2940
C21.35401.40492.14732.12311.09522.06592.0663
N32.46471.40492.78373.43282.09221.02041.0186
H41.09402.14732.78371.86703.11432.58473.7099
H51.09002.12313.43281.86702.45453.75594.1724
H62.12751.09522.09223.11432.45452.97622.3441
H72.67972.06591.02042.58473.75592.97621.6936
H83.29402.06631.01863.70994.17242.34411.6936

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.593 C1 C2 H6 120.245
C2 C1 H4 122.257 C2 C1 H5 120.235
C2 N3 H7 115.920 C2 N3 H8 116.074
N3 C2 H6 113.035 H4 C1 H5 117.496
H7 N3 H8 112.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 C -0.021      
3 N -0.514      
4 H 0.108      
5 H 0.123      
6 H 0.114      
7 H 0.278      
8 H 0.279      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.368 -0.047 0.951 1.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.966 0.220 -2.133
y 0.220 -16.854 -0.144
z -2.133 -0.144 -23.559
Traceless
 xyz
x 2.240 0.220 -2.133
y 0.220 3.909 -0.144
z -2.133 -0.144 -6.149
Polar
3z2-r2-12.298
x2-y2-1.112
xy0.220
xz-2.133
yz-0.144


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.633 -0.586 0.103
y -0.586 4.837 -0.001
z 0.103 -0.001 4.161


<r2> (average value of r2) Å2
<r2> 51.202
(<r2>)1/2 7.156