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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP3=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-132.445519
Energy at 298.15K-132.448090
HF Energy-131.867766
Nuclear repulsion energy61.530727
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=FULL/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' 3228 3010 3.36      
2 A' 3174 2960 1.91      
3 A' 2023 1887 368.72      
4 A' 1554 1449 1.63      
5 A' 1261 1176 14.01      
6 A' 881 822 506.17      
7 A' 778 726 80.17      
8 A' 501 468 51.17      
9 A" 3326 3102 0.96      
10 A" 1184 1104 8.06      
11 A" 997 930 11.24      
12 A" 360 336 3.33      

Unscaled Zero Point Vibrational Energy (zpe) 9632.9 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8983.7 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 MP3=FULL/cc-pVTZ
ABC
6.63177 0.35765 0.35024

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -1.169 0.000
N2 0.000 0.101 0.000
C3 -0.230 1.287 0.000
H4 0.123 -1.690 0.937
H5 0.123 -1.690 -0.937
H6 0.612 1.967 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27222.47621.07271.07273.1788
N21.27221.20872.02452.02451.9639
C32.47621.20873.14083.14081.0825
H41.07272.02453.14081.87383.8063
H51.07272.02453.14081.87383.8063
H63.17881.96391.08253.80633.8063

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.955 N2 C1 H4 119.145
N2 C1 H5 119.145 N2 C3 H6 117.890
H4 C1 H5 121.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability