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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-133.618477
Energy at 298.15K-133.623959
HF Energy-133.083068
Nuclear repulsion energy71.691448
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(2df,p)
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 3736 3511 18.59      
2 A 3621 3403 15.69      
3 A 3345 3144 4.92      
4 A 3247 3052 4.61      
5 A 3235 3040 7.00      
6 A 1741 1637 106.14      
7 A 1671 1570 24.07      
8 A 1472 1383 1.37      
9 A 1359 1277 7.93      
10 A 1312 1233 25.42      
11 A 1094 1029 10.04      
12 A 1030 968 20.80      
13 A 975 916 1.17      
14 A 833 783 56.01      
15 A 753 708 67.28      
16 A 642 603 219.69      
17 A 468 440 3.94      
18 A 358 336 50.02      

Unscaled Zero Point Vibrational Energy (zpe) 15445.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 14516.7 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(2df,p)
ABC
1.89671 0.33585 0.28821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.245 -0.198 0.018
C2 0.068 0.430 -0.002
N3 -1.185 -0.167 -0.094
H4 1.317 -1.276 0.025
H5 2.162 0.368 0.002
H6 0.031 1.513 -0.015
H7 -1.185 -1.148 0.139
H8 -1.908 0.317 0.412

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33442.43341.08081.07722.09812.61273.2196
C21.33441.39142.11482.09491.08332.02032.0225
N32.43341.39142.73983.39122.07511.00841.0068
H41.08082.11482.73981.84833.07152.50843.6181
H51.07722.09493.39121.84832.41963.67714.0913
H62.09811.08332.07513.07152.41962.92952.3179
H72.61272.02031.00842.50843.67712.92951.6561
H83.21962.02251.00683.61814.09132.31791.6561

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.426 C1 C2 H6 120.057
C2 C1 H4 121.883 C2 C1 H5 120.245
C2 N3 H7 113.716 C2 N3 H8 114.033
N3 C2 H6 113.387 H4 C1 H5 117.855
H7 N3 H8 110.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability