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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-133.710984
Energy at 298.15K-133.716452
HF Energy-133.120120
Nuclear repulsion energy71.878820
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/cc-pVTZ
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 3718 3530 19.69      
2 A 3606 3424 16.22      
3 A 3307 3140 7.03      
4 A 3226 3063 2.60      
5 A 3215 3052 9.32      
6 A 1734 1646 130.21      
7 A 1662 1578 22.96      
8 A 1473 1398 2.11      
9 A 1349 1281 10.88      
10 A 1305 1239 33.17      
11 A 1089 1034 13.61      
12 A 1021 970 26.88      
13 A 972 922 2.29      
14 A 842 800 65.10      
15 A 737 700 32.11      
16 A 616 585 250.65      
17 A 467 443 3.74      
18 A 355 337 47.91      

Unscaled Zero Point Vibrational Energy (zpe) 15345.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14569.2 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 MP2=FULL/cc-pVTZ
ABC
1.90835 0.33771 0.28949

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.244 -0.198 0.016
C2 0.068 0.430 -0.002
N3 -1.180 -0.168 -0.089
H4 1.307 -1.273 0.021
H5 2.155 0.368 0.006
H6 0.036 1.507 -0.012
H7 -1.188 -1.146 0.143
H8 -1.916 0.329 0.380

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33332.42641.07671.07292.08962.61323.2237
C21.33331.38652.10612.08831.07742.02032.0223
N32.42641.38652.72373.37942.07111.00551.0040
H41.07672.10612.72371.84723.05672.50123.6166
H51.07292.08833.37941.84722.40593.67264.0882
H62.08961.07742.07113.05672.40592.92572.3128
H72.61322.02031.00552.50123.67262.92571.6616
H83.22372.02231.00403.61664.08822.31281.6616

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.271 C1 C2 H6 119.800
C2 C1 H4 121.465 C2 C1 H5 120.036
C2 N3 H7 114.323 C2 N3 H8 114.606
N3 C2 H6 113.815 H4 C1 H5 118.488
H7 N3 H8 111.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability