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All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-208.735209
Energy at 298.15K-208.741515
HF Energy-208.013141
Nuclear repulsion energy121.147114
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 MP4/6-311G**
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' 3803 3688        
2 A' 3530 3423        
3 A' 3158 3063        
4 A' 3059 2966        
5 A' 1728 1675        
6 A' 1500 1454        
7 A' 1459 1415        
8 A' 1396 1354        
9 A' 1280 1241        
10 A' 1121 1087        
11 A' 1019 988        
12 A' 872 846        
13 A' 546 530        
14 A' 418 405        
15 A" 3137 3042        
16 A" 1486 1441        
17 A" 1068 1035        
18 A" 850 824        
19 A" 603 585        
20 A" 500 485        
21 A" 118 115        

Unscaled Zero Point Vibrational Energy (zpe) 16324.4 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 15829.7 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 MP4/6-311G**
ABC
0.35960 0.30725 0.17101

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.133 0.000
C2 0.929 -1.057 0.000
N3 0.274 1.383 0.000
O4 -1.301 -0.265 0.000
H5 1.974 -0.735 0.000
H6 0.734 -1.673 0.886
H7 0.734 -1.673 -0.886
H8 1.286 1.507 0.000
H9 -1.806 0.560 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.50961.28021.36082.15662.14102.14101.88181.8556
C21.50962.52722.36651.09391.09601.09602.58903.1769
N31.28022.52722.27992.71683.21503.21501.01962.2365
O41.36082.36652.27993.30902.62872.62873.13570.9671
H52.15661.09392.71683.30901.78891.78892.34553.9956
H62.14101.09603.21502.62871.78891.77213.34633.4959
H72.14101.09603.21502.62871.78891.77213.34633.4959
H81.88182.58901.01963.13572.34553.34633.34633.2333
H91.85563.17692.23650.96713.99563.49593.49593.2333

picture of Ethaninidic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.842 C1 C2 H6 109.482
C1 C2 H7 109.482 C1 N3 H8 109.295
C1 O4 H9 104.439 C2 C1 N3 129.695
C2 C1 O4 110.957 N3 C1 O4 119.347
H5 C2 H6 109.548 H5 C2 H7 109.548
H6 C2 H7 107.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability