return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-132.639937
Energy at 298.15K-132.645279
HF Energy-132.322819
Nuclear repulsion energy70.715585
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 QCISD/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 3599 3488 5.14      
2 A 3487 3379 7.32      
3 A 3221 3121 15.91      
4 A 3139 3042 2.37      
5 A 3129 3032 15.00      
6 A 1739 1686 50.64      
7 A 1697 1645 57.48      
8 A 1520 1473 1.60      
9 A 1374 1331 5.00      
10 A 1304 1264 29.75      
11 A 1075 1042 8.54      
12 A 1003 972 32.56      
13 A 982 951 5.09      
14 A 832 806 77.69      
15 A 690 669 3.63      
16 A 528 511 354.99      
17 A 473 458 2.41      
18 A 319 309 103.86      

Unscaled Zero Point Vibrational Energy (zpe) 15053.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 14590.2 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 QCISD/3-21G
ABC
1.86768 0.32557 0.27899

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.264 -0.200 0.017
C2 0.076 0.437 -0.003
N3 -1.201 -0.169 -0.073
H4 1.340 -1.288 0.034
H5 2.196 0.358 -0.005
H6 0.038 1.528 -0.024
H7 -1.235 -1.175 0.077
H8 -1.974 0.341 0.345

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34862.46701.09041.08672.11922.68343.2994
C21.34861.41522.13882.12201.09152.07962.0814
N32.46701.41522.77833.43862.10161.01791.0160
H41.09042.13882.77831.85553.10262.57783.7056
H51.08672.12203.43861.85552.45523.75924.1850
H62.11921.09152.10163.10262.45522.98962.3648
H72.68342.07961.01792.57783.75922.98961.7080
H83.29942.08141.01603.70564.18502.36481.7080

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.393 C1 C2 H6 120.204
C2 C1 H4 122.198 C2 C1 H5 120.862
C2 N3 H7 116.515 C2 N3 H8 116.817
N3 C2 H6 113.318 H4 C1 H5 116.926
H7 N3 H8 114.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability