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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-133.553311
Energy at 298.15K-133.558793
HF Energy-133.077491
Nuclear repulsion energy70.904420
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/cc-pVDZ
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 3654 3496 4.46      
2 A 3555 3401 3.55      
3 A 3288 3146 12.24      
4 A 3201 3062 7.51      
5 A 3182 3044 9.46      
6 A 1760 1684 86.06      
7 A 1661 1589 22.88      
8 A 1460 1397 2.12      
9 A 1342 1283 4.36      
10 A 1312 1255 24.16      
11 A 1097 1049 8.30      
12 A 1008 964 23.01      
13 A 970 928 1.40      
14 A 835 799 60.85      
15 A 811 776 181.19      
16 A 656 627 92.42      
17 A 466 446 3.99      
18 A 333 319 48.18      

Unscaled Zero Point Vibrational Energy (zpe) 15294.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14632.2 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/cc-pVDZ
ABC
1.83213 0.32961 0.28301

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.254 -0.201 0.019
C2 0.068 0.438 -0.003
N3 -1.202 -0.167 -0.107
H4 1.320 -1.296 0.028
H5 2.188 0.367 0.008
H6 0.035 1.535 -0.019
H7 -1.172 -1.153 0.154
H8 -1.891 0.300 0.481

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34722.45971.09691.09332.12242.60993.2182
C21.34721.41092.13852.12111.09852.02322.0229
N32.45971.41092.76643.43412.10641.01991.0192
H41.09692.13852.76641.87623.11002.49943.6142
H51.09332.12113.43411.87622.45033.69114.1070
H62.12241.09852.10643.11002.45032.95202.3418
H72.60992.02321.01992.49943.69112.95201.6539
H83.21822.02291.01923.61424.10702.34181.6539

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.195 C1 C2 H6 120.071
C2 C1 H4 121.747 C2 C1 H5 120.361
C2 N3 H7 111.663 C2 N3 H8 111.685
N3 C2 H6 113.571 H4 C1 H5 117.881
H7 N3 H8 108.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability