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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-132.606119
Energy at 298.15K-132.611462
HF Energy-132.324744
Nuclear repulsion energy71.209728
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 CID/3-21G
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 3714 3460 12.25      
2 A 3600 3353 14.72      
3 A 3297 3072 15.54      
4 A 3214 2994 0.38      
5 A 3203 2984 17.25      
6 A 1773 1652 89.05      
7 A 1756 1636 54.60      
8 A 1553 1447 1.78      
9 A 1409 1313 5.56      
10 A 1330 1239 39.95      
11 A 1097 1022 14.76      
12 A 1044 973 28.66      
13 A 1010 941 10.20      
14 A 877 817 95.48      
15 A 716 667 0.48      
16 A 485 452 109.37      
17 A 481 448 199.81      
18 A 303 282 162.81      

Unscaled Zero Point Vibrational Energy (zpe) 15430.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14374.8 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 CID/3-21G
ABC
1.90965 0.32969 0.28239

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.257 -0.198 0.015
C2 0.076 0.431 -0.004
N3 -1.190 -0.169 -0.061
H4 1.337 -1.279 0.028
H5 2.183 0.361 -0.001
H6 0.040 1.516 -0.020
H7 -1.245 -1.169 0.068
H8 -1.979 0.355 0.285

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33812.44901.08461.08102.10272.68503.2945
C21.33811.40232.12512.10781.08612.07632.0768
N32.44901.40232.76223.41482.08651.01021.0083
H41.08462.12512.76221.84543.08232.58523.7065
H51.08102.10783.41481.84542.43473.75454.1717
H62.10271.08612.08653.08232.43472.97832.3487
H72.68502.07631.01022.58523.75452.97831.7059
H83.29452.07681.00833.70654.17172.34871.7059

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.651 C1 C2 H6 119.943
C2 C1 H4 122.253 C2 C1 H5 120.848
C2 N3 H7 117.859 C2 N3 H8 118.059
N3 C2 H6 113.352 H4 C1 H5 116.889
H7 N3 H8 115.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability