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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-133.506046
Energy at 298.15K-133.511576
HF Energy-133.091417
Nuclear repulsion energy71.672319
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/6-311G*
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 3779 3511 6.83      
2 A 3680 3419 6.98      
3 A 3329 3093 16.14      
4 A 3253 3023 10.02      
5 A 3229 3000 9.13      
6 A 1807 1679 137.00      
7 A 1761 1636 31.77      
8 A 1511 1404 1.24      
9 A 1386 1288 6.52      
10 A 1354 1258 33.25      
11 A 1126 1047 13.02      
12 A 1042 968 29.32      
13 A 1003 931 2.19      
14 A 848 788 104.62      
15 A 803 746 166.75      
16 A 674 627 167.48      
17 A 482 448 3.66      
18 A 342 317 54.42      

Unscaled Zero Point Vibrational Energy (zpe) 15704.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 14591.0 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/6-311G*
ABC
1.90007 0.33510 0.28771

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.245 -0.198 0.018
C2 0.070 0.430 -0.003
N3 -1.189 -0.167 -0.093
H4 1.321 -1.277 0.022
H5 2.165 0.365 0.006
H6 0.036 1.513 -0.018
H7 -1.188 -1.144 0.139
H8 -1.904 0.321 0.412

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33152.43631.08251.07852.09482.61323.2156
C21.33151.39622.11582.09581.08382.01962.0205
N32.43631.39622.74643.39722.07991.00391.0028
H41.08252.11582.74641.84663.07192.51483.6202
H51.07852.09583.39721.84662.41943.67924.0896
H62.09481.08382.07993.07192.41942.92892.3167
H72.61322.01961.00392.51483.67922.92891.6535
H83.21562.02051.00283.62024.08962.31671.6535

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.528 C1 C2 H6 119.946
C2 C1 H4 122.107 C2 C1 H5 120.464
C2 N3 H7 113.584 C2 N3 H8 113.736
N3 C2 H6 113.398 H4 C1 H5 117.412
H7 N3 H8 110.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability