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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-132.046649
Energy at 298.15K-132.049055
HF Energy-131.747761
Nuclear repulsion energy60.137333
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 MP2/6-31G
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' 3227 3088 0.11      
2 A' 3213 3074 4.18      
3 A' 2048 1960 319.47      
4 A' 1524 1459 6.68      
5 A' 1173 1122 11.97      
6 A' 789 755 612.00      
7 A' 580 555 167.98      
8 A' 466 446 15.26      
9 A" 3336 3192 5.62      
10 A" 1183 1132 4.90      
11 A" 964 922 10.67      
12 A" 375 358 7.33      

Unscaled Zero Point Vibrational Energy (zpe) 9439.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 9031.3 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 MP2/6-31G
ABC
7.00434 0.33863 0.33060

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.302 -1.176 0.000
N2 0.000 0.112 0.000
C3 -0.453 1.244 0.000
H4 0.409 -1.692 0.947
H5 0.409 -1.692 -0.947
H6 0.088 2.189 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.32332.53481.08361.08363.3721
N21.32331.21872.07812.07812.0788
C32.53481.21873.20253.20251.0896
H41.08362.07813.20251.89424.0076
H51.08362.07813.20251.89424.0076
H63.37212.07881.08964.00764.0076

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.368 N2 C1 H4 119.060
N2 C1 H5 119.060 N2 C3 H6 128.384
H4 C1 H5 121.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability