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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-133.535745
Energy at 298.15K-133.541217
HF Energy-133.074360
Nuclear repulsion energy71.522335
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 MP2=FULL/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 3749 3504 9.92      
2 A 3630 3392 8.67      
3 A 3366 3145 11.00      
4 A 3265 3051 6.39      
5 A 3253 3039 11.06      
6 A 1764 1649 97.61      
7 A 1693 1582 27.22      
8 A 1501 1402 2.51      
9 A 1369 1279 5.77      
10 A 1323 1236 26.77      
11 A 1103 1030 9.92      
12 A 1022 955 24.85      
13 A 983 918 1.75      
14 A 801 749 50.86      
15 A 763 713 154.11      
16 A 652 610 178.94      
17 A 471 440 4.12      
18 A 350 327 53.14      

Unscaled Zero Point Vibrational Energy (zpe) 15528.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14509.9 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 MP2=FULL/6-31G**
ABC
1.87697 0.33463 0.28698

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.248 -0.199 0.018
C2 0.069 0.435 -0.000
N3 -1.189 -0.168 -0.096
H4 1.313 -1.278 0.027
H5 2.167 0.361 0.001
H6 0.032 1.517 -0.019
H7 -1.179 -1.150 0.138
H8 -1.909 0.310 0.423

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33922.43891.08031.07652.10382.60883.2225
C21.33921.39772.11762.09941.08262.02212.0256
N32.43891.39772.73953.39802.08221.00951.0081
H41.08032.11762.73951.84763.07492.49793.6134
H51.07652.09943.39801.84762.42803.67344.0971
H62.10381.08262.08223.07492.42802.93342.3273
H72.60882.02211.00952.49793.67342.93341.6570
H83.22252.02561.00813.61344.09712.32731.6570

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.021 C1 C2 H6 120.249
C2 C1 H4 121.786 C2 C1 H5 120.316
C2 N3 H7 113.298 C2 N3 H8 113.715
N3 C2 H6 113.566 H4 C1 H5 117.886
H7 N3 H8 110.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability