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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-132.397456
Energy at 298.15K-132.399900
HF Energy-131.866438
Nuclear repulsion energy61.085806
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/aug-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' 3198 3047 2.88      
2 A' 3194 3044 7.67      
3 A' 2046 1950 462.14      
4 A' 1485 1415 5.40      
5 A' 1208 1151 6.67      
6 A' 760 724 609.71      
7 A' 592 564 124.48      
8 A' 494 471 67.04      
9 A" 3322 3166 0.00      
10 A" 1141 1087 7.12      
11 A" 959 914 11.20      
12 A" 381 363 4.36      

Unscaled Zero Point Vibrational Energy (zpe) 9390.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8947.8 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/aug-cc-pVTZ
ABC
6.77037 0.35150 0.34345

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.171 -1.177 0.000
N2 0.000 0.106 0.000
C3 -0.315 1.269 0.000
H4 0.229 -1.688 0.947
H5 0.229 -1.688 -0.947
H6 0.405 2.080 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29492.49371.07741.07743.2653
N21.29491.20422.04172.04172.0146
C32.49371.20423.15193.15191.0850
H41.07742.04173.15191.89373.8888
H51.07742.04173.15191.89373.8888
H63.26532.01461.08503.88883.8888

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.425 N2 C1 H4 118.493
N2 C1 H5 118.493 N2 C3 H6 123.207
H4 C1 H5 123.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability