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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-132.387646
Energy at 298.15K-132.390107
HF Energy-131.864657
Nuclear repulsion energy61.122802
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/cc-pVTZ
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' 3205 3043 3.92      
2 A' 3202 3040 4.70      
3 A' 2058 1954 417.07      
4 A' 1494 1418 4.72      
5 A' 1213 1151 7.63      
6 A' 768 729 586.02      
7 A' 600 569 116.15      
8 A' 499 474 63.08      
9 A" 3329 3161 0.05      
10 A" 1145 1087 6.07      
11 A" 964 915 11.60      
12 A" 385 366 3.58      

Unscaled Zero Point Vibrational Energy (zpe) 9430.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8953.9 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/cc-pVTZ
ABC
6.77620 0.35193 0.34390

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.170 -1.176 0.000
N2 0.000 0.106 0.000
C3 -0.315 1.268 0.000
H4 0.231 -1.687 0.946
H5 0.231 -1.687 -0.946
H6 0.407 2.077 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29362.49221.07671.07673.2616
N21.29361.20412.04052.04052.0123
C32.49221.20413.15073.15071.0842
H41.07672.04053.15071.89173.8848
H51.07672.04053.15071.89173.8848
H63.26162.01231.08423.88483.8848

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.390 N2 C1 H4 118.539
N2 C1 H5 118.539 N2 C3 H6 123.050
H4 C1 H5 122.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability