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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=FULL/daug-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 MP4=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-94.459983
Energy at 298.15K-94.462900
HF Energy-94.020528
Nuclear repulsion energy32.909182
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 MP4=FULL/daug-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' 3606 3606        
2 A' 3477 3477        
3 A' 2943 2943        
4 A' 1699 1699        
5 A' 1439 1439        
6 A' 1397 1397        
7 A' 1068 1068        
8 A" 1168 1168        
9 A" 823 823        

Unscaled Zero Point Vibrational Energy (zpe) 8809.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8809.8 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 MP4=FULL/daug-cc-pVTZ
ABC
6.85292 1.13468 0.97349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -0.999 1.086 0.000
H4 -0.758 -1.119 0.000
H5 0.942 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31241.10272.07602.0083
N21.31241.92911.01351.0080
H31.10271.92912.21822.8624
H42.07601.01352.21821.7030
H52.00831.00802.86241.7030

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.903 C1 N2 H5 119.300
N2 C1 H3 105.700 H4 N2 H5 114.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability