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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-132.351248
Energy at 298.15K-132.353750
HF Energy-131.831104
Nuclear repulsion energy61.311562
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 MP2=FULL/6-31G(2df,p)
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' 3242 3047 3.20      
2 A' 3238 3043 9.60      
3 A' 2103 1977 324.95      
4 A' 1503 1412 2.93      
5 A' 1230 1156 8.46      
6 A' 796 749 532.28      
7 A' 599 563 94.76      
8 A' 519 488 66.78      
9 A" 3362 3160 0.03      
10 A" 1165 1095 4.81      
11 A" 980 921 9.68      
12 A" 404 380 2.68      

Unscaled Zero Point Vibrational Energy (zpe) 9569.8 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8994.6 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 MP2=FULL/6-31G(2df,p)
ABC
6.76976 0.35447 0.34644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.135 -1.174 0.000
N2 0.000 0.105 0.000
C3 -0.275 1.274 0.000
H4 0.180 -1.691 0.944
H5 0.180 -1.691 -0.944
H6 0.481 2.052 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28602.48261.07721.07723.2448
N21.28601.20152.03672.03672.0060
C32.48261.20153.14503.14501.0849
H41.07722.03673.14501.88813.8721
H51.07722.03673.14501.88813.8721
H63.24482.00601.08493.87213.8721

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.787 N2 C1 H4 118.782
N2 C1 H5 118.782 N2 C3 H6 122.572
H4 C1 H5 122.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability