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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-208.597846
Energy at 298.15K-208.604179
HF Energy-207.949341
Nuclear repulsion energy120.879119
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 MP4/6-31G*
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' 3671 3505        
2 A' 3485 3328        
3 A' 3173 3030        
4 A' 3075 2936        
5 A' 1749 1670        
6 A' 1533 1464        
7 A' 1481 1414        
8 A' 1426 1361        
9 A' 1289 1231        
10 A' 1133 1082        
11 A' 1037 990        
12 A' 881 841        
13 A' 548 523        
14 A' 422 403        
15 A" 3154 3012        
16 A" 1517 1449        
17 A" 1088 1039        
18 A" 863 824        
19 A" 631 602        
20 A" 515 491        
21 A" 124 118        

Unscaled Zero Point Vibrational Energy (zpe) 16396.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15655.1 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 MP4/6-31G*
ABC
0.35823 0.30652 0.17046

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
C2 0.964 -1.026 0.000
N3 0.224 1.395 0.000
O4 -1.291 -0.313 0.000
H5 2.000 -0.670 0.000
H6 0.793 -1.650 0.886
H7 0.793 -1.650 -0.886
H8 1.232 1.578 0.000
H9 -1.840 0.498 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.50611.28291.36572.15412.14152.14151.90001.8764
C21.50612.53092.36521.09491.09681.09682.61753.1917
N31.28292.53092.28312.72293.22123.22121.02422.2503
O41.36572.36522.28313.31012.62982.62983.15310.9798
H52.15411.09492.72293.31011.78891.78892.37544.0135
H62.14151.09683.22122.62981.78891.77143.37573.5119
H72.14151.09683.22122.62981.78891.77143.37573.5119
H81.90002.61751.02423.15312.37543.37573.37573.2560
H91.87643.19172.25030.97984.01353.51193.51193.2560

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 110.832 C1 C2 H6 109.715
C1 C2 H7 109.715 C1 N3 H8 110.377
C1 O4 H9 105.068 C2 C1 N3 130.143
C2 C1 O4 110.802 N3 C1 O4 119.055
H5 C2 H6 109.410 H5 C2 H7 109.410
H6 C2 H7 107.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability