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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.439065
Energy at 298.15K-94.441993
HF Energy-94.018301
Nuclear repulsion energy33.048528
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/6-311+G(3df,2p)
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' 3686 3686 34.55      
2 A' 3555 3555 0.20      
3 A' 2994 2994 88.82      
4 A' 1726 1726 31.17      
5 A' 1481 1481 19.42      
6 A' 1425 1425 18.95      
7 A' 1092 1092 18.58      
8 A" 1178 1178 10.09      
9 A" 827 827 157.10      

Unscaled Zero Point Vibrational Energy (zpe) 8982.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8982.0 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/6-311+G(3df,2p)
ABC
6.89534 1.14576 0.98251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.522 0.000
H3 -0.996 1.088 0.000
H4 -0.757 -1.112 0.000
H5 0.938 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30481.10222.06442.0009
N21.30481.92751.01021.0052
H31.10221.92752.21322.8588
H42.06441.01022.21321.6980
H52.00091.00522.85881.6980

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.715 C1 N2 H5 119.475
N2 C1 H3 106.105 H4 N2 H5 114.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability