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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-133.583895
Energy at 298.15K-133.589302
HF Energy-133.114911
Nuclear repulsion energy71.554562
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/TZVP
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 3702 3509 13.86      
2 A 3588 3401 12.40      
3 A 3317 3144 8.87      
4 A 3223 3055 7.32      
5 A 3207 3040 7.15      
6 A 1725 1635 125.81      
7 A 1657 1571 27.77      
8 A 1473 1396 1.70      
9 A 1356 1285 10.40      
10 A 1302 1235 32.80      
11 A 1088 1032 12.29      
12 A 989 937 33.97      
13 A 967 917 4.08      
14 A 762 722 151.01      
15 A 674 639 178.53      
16 A 634 601 51.92      
17 A 469 445 3.80      
18 A 347 329 44.74      

Unscaled Zero Point Vibrational Energy (zpe) 15240.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 14446.3 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/TZVP
ABC
1.87799 0.33549 0.28737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.246 -0.200 0.014
C2 0.069 0.435 0.003
N3 -1.185 -0.170 -0.094
H4 1.310 -1.280 0.024
H5 2.165 0.364 0.005
H6 0.033 1.518 -0.017
H7 -1.186 -1.149 0.153
H8 -1.919 0.324 0.391

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33702.43421.08231.07822.10312.61493.2299
C21.33701.39632.11692.09691.08402.02692.0285
N32.43421.39632.73423.39432.08311.01011.0084
H41.08232.11692.73421.85313.07602.50343.6240
H51.07822.09693.39431.85312.42443.68024.1021
H62.10311.08402.08313.07602.42442.93762.3241
H72.61492.02691.01012.50343.68022.93761.6622
H83.22992.02851.00843.62404.10212.32411.6622

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.877 C1 C2 H6 120.257
C2 C1 H4 121.737 C2 C1 H5 120.130
C2 N3 H7 113.800 C2 N3 H8 114.068
N3 C2 H6 113.657 H4 C1 H5 118.131
H7 N3 H8 110.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability