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All results from a given calculation for CH2CHNH2 (aminoethene)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-133.551030
Energy at 298.15K-133.556503
HF Energy-133.074228
Nuclear repulsion energy71.403628
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3733 3500 4.49      
2 A 3627 3401 4.05      
3 A 3340 3132 15.35      
4 A 3252 3049 7.90      
5 A 3237 3035 11.79      
6 A 1788 1677 80.15      
7 A 1707 1601 29.14      
8 A 1506 1412 2.26      
9 A 1375 1289 2.55      
10 A 1327 1244 24.49      
11 A 1106 1037 8.85      
12 A 1020 957 23.30      
13 A 986 925 1.82      
14 A 835 783 49.09      
15 A 791 741 197.54      
16 A 658 617 122.49      
17 A 471 442 4.12      
18 A 329 308 52.10      

Unscaled Zero Point Vibrational Energy (zpe) 15543.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 14573.6 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 CCD/6-31G**
ABC
1.86516 0.33354 0.28620

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.247 -0.201 0.018
C2 0.072 0.437 -0.002
N3 -1.194 -0.167 -0.100
H4 1.312 -1.281 0.028
H5 2.172 0.353 0.007
H6 0.036 1.520 -0.021
H7 -1.177 -1.148 0.139
H8 -1.898 0.304 0.449

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33682.44371.08201.07852.10462.60533.2137
C21.33681.40632.11872.10131.08382.02362.0252
N32.44371.40632.74493.40742.08951.01001.0091
H41.08202.11872.74491.84693.07822.49473.6039
H51.07852.10133.40741.84692.43393.67264.0938
H62.10461.08382.08953.07822.43392.93582.3321
H72.60532.02361.01002.49473.67262.93581.6507
H83.21372.02521.00913.60394.09382.33211.6507

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.943 C1 C2 H6 120.430
C2 C1 H4 121.953 C2 C1 H5 120.550
C2 N3 H7 112.717 C2 N3 H8 112.927
N3 C2 H6 113.468 H4 C1 H5 117.489
H7 N3 H8 109.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability