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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-132.281948
Energy at 298.15K-132.284486
HF Energy-131.821408
Nuclear repulsion energy61.083249
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 MP3=FULL/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' 3267 3267 1.74      
2 A' 3184 3184 16.45      
3 A' 2028 2028 269.15      
4 A' 1571 1571 0.11      
5 A' 1263 1263 15.75      
6 A' 901 901 451.40      
7 A' 744 744 76.85      
8 A' 493 493 37.76      
9 A" 3384 3384 4.50      
10 A" 1187 1187 8.67      
11 A" 1002 1002 7.52      
12 A" 354 354 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 9689.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9689.1 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 MP3=FULL/6-31G**
ABC
6.52206 0.35230 0.34540

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.148 -1.170 0.000
N2 0.000 0.101 0.000
C3 -0.305 1.285 0.000
H4 0.211 -1.695 0.937
H5 0.211 -1.695 -0.937
H6 0.522 1.993 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27982.49631.07591.07593.1855
N21.27981.22232.03662.03661.9630
C32.49631.22233.16573.16571.0897
H41.07592.03663.16571.87453.8181
H51.07592.03663.16571.87453.8181
H63.18551.96301.08973.81813.8181

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.178 N2 C1 H4 119.409
N2 C1 H5 119.409 N2 C3 H6 116.102
H4 C1 H5 121.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability