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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-131.367119
Energy at 298.15K-131.369537
HF Energy-131.069215
Nuclear repulsion energy60.364450
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 MP2/3-21G*
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' 3227 3070 0.33      
2 A' 3212 3056 5.58      
3 A' 2068 1968 294.23      
4 A' 1528 1453 6.52      
5 A' 1155 1099 8.80      
6 A' 774 736 569.09      
7 A' 572 544 176.91      
8 A' 485 462 20.60      
9 A" 3328 3166 4.06      
10 A" 1187 1129 2.89      
11 A" 973 926 11.87      
12 A" 382 363 5.09      

Unscaled Zero Point Vibrational Energy (zpe) 9445.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8985.7 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 MP2/3-21G*
ABC
7.14959 0.34080 0.33254

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.221 -1.191 0.000
N2 0.000 0.112 0.000
C3 -0.357 1.268 0.000
H4 0.292 -1.712 0.943
H5 0.292 -1.712 -0.943
H6 0.234 2.178 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.32072.52581.08031.08033.3684
N21.32071.21052.07412.07412.0795
C32.52581.21053.19303.19301.0848
H41.08032.07413.19301.88664.0033
H51.08032.07413.19301.88664.0033
H63.36842.07951.08484.00334.0033

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.462 N2 C1 H4 119.155
N2 C1 H5 119.155 N2 C3 H6 129.822
H4 C1 H5 121.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability