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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-132.479334
Energy at 298.15K-132.484550
HF Energy-132.479334
Nuclear repulsion energy71.470387
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 LSDA/3-21G*
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 3618 3553 34.69      
2 A 3493 3430 38.36      
3 A 3208 3150 7.00      
4 A 3107 3051 4.94      
5 A 3089 3033 10.06      
6 A 1707 1676 183.20      
7 A 1635 1606 51.59      
8 A 1449 1423 0.72      
9 A 1329 1305 19.21      
10 A 1286 1263 25.10      
11 A 1066 1047 15.67      
12 A 977 959 25.57      
13 A 958 941 0.17      
14 A 785 771 122.40      
15 A 692 679 12.04      
16 A 486 477 152.80      
17 A 451 443 2.72      
18 A 290 285 200.59      

Unscaled Zero Point Vibrational Energy (zpe) 14812.7 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 14546.1 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 LSDA/3-21G*
ABC
1.95034 0.33330 0.28466

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.258 -0.190 -0.000
C2 -0.062 0.419 0.000
N3 1.171 -0.171 0.000
H4 -1.353 -1.281 -0.000
H5 -2.178 0.394 0.001
H6 -0.024 1.516 0.000
H7 1.257 -1.188 0.001
H8 2.023 0.385 -0.001

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34162.42901.09451.08992.10582.70543.3305
C21.34161.36722.13382.11611.09802.07882.0853
N32.42901.36722.75713.39662.06731.02031.0169
H41.09452.13382.75711.86653.09642.61143.7640
H51.08992.11613.39661.86652.42943.78164.2010
H62.10581.09802.06733.09642.42942.99182.3383
H72.70542.07881.02032.61143.78162.99181.7491
H83.33052.08531.01693.76404.20102.33831.7491

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.449 C1 C2 H6 119.012
C2 C1 H4 121.978 C2 C1 H5 120.622
C2 N3 H7 120.382 C2 N3 H8 121.315
N3 C2 H6 113.539 H4 C1 H5 117.400
H7 N3 H8 118.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.480      
2 C 0.022      
3 N -0.733      
4 H 0.169      
5 H 0.184      
6 H 0.207      
7 H 0.314      
8 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.175 -0.037 0.001 2.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.456 -0.375 -0.004
y -0.375 -15.736 -0.001
z -0.004 -0.001 -22.415
Traceless
 xyz
x 3.620 -0.375 -0.004
y -0.375 3.199 -0.001
z -0.004 -0.001 -6.819
Polar
3z2-r2-13.637
x2-y20.281
xy-0.375
xz-0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.050 0.378 0.000
y 0.378 3.964 0.000
z 0.000 0.000 1.134


<r2> (average value of r2) Å2
<r2> 49.650
(<r2>)1/2 7.046