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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-94.340846
Energy at 298.15K-94.343754
HF Energy-94.006636
Nuclear repulsion energy32.717156
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 QCISD/6-311G**
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' 3633 3467 20.84      
2 A' 3488 3328 0.81      
3 A' 2920 2786 131.42      
4 A' 1715 1636 18.89      
5 A' 1435 1369 22.69      
6 A' 1423 1358 12.16      
7 A' 1079 1030 17.59      
8 A" 1165 1112 11.74      
9 A" 781 746 173.48      

Unscaled Zero Point Vibrational Energy (zpe) 8818.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 8414.2 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 QCISD/6-311G**
ABC
6.75565 1.12188 0.96211

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.794 0.000
N2 0.063 -0.527 0.000
H3 -1.013 1.079 0.000
H4 -0.756 -1.130 0.000
H5 0.946 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32111.11382.09122.0185
N21.32111.93371.01751.0114
H31.11381.93372.22392.8723
H42.09121.01752.22391.7056
H52.01851.01142.87231.7056

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.326 C1 N2 H5 119.262
N2 C1 H3 104.836 H4 N2 H5 114.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability