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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-132.399883
Energy at 298.15K-132.402432
HF Energy-131.867613
Nuclear repulsion energy61.320756
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 MP3/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 3028 3.06      
2 A' 3142 2968 3.46      
3 A' 1999 1888 351.09      
4 A' 1538 1453 1.41      
5 A' 1250 1180 13.82      
6 A' 883 834 490.86      
7 A' 759 717 78.52      
8 A' 494 466 48.26      
9 A" 3319 3135 1.11      
10 A" 1174 1109 8.50      
11 A" 991 937 11.07      
12 A" 354 335 3.49      

Unscaled Zero Point Vibrational Energy (zpe) 9553.4 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9025.1 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 MP3/cc-pVTZ
ABC
6.53569 0.35546 0.34822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.104 -1.170 0.000
N2 0.000 0.101 0.000
C3 -0.252 1.288 0.000
H4 0.146 -1.693 0.940
H5 0.146 -1.693 -0.940
H6 0.595 1.973 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27552.48441.07671.07673.1820
N21.27551.21392.03072.03071.9648
C32.48441.21393.15143.15141.0890
H41.07672.03073.15141.88093.8116
H51.07672.03073.15141.88093.8116
H63.18201.96481.08903.81163.8116

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.698 N2 C1 H4 119.140
N2 C1 H5 119.140 N2 C3 H6 117.019
H4 C1 H5 121.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability