return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/daug-cc-pVDZ
 hartrees
Energy at 0K-94.301317
Energy at 298.15K-94.304241
HF Energy-93.998636
Nuclear repulsion energy32.756836
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 CID/daug-cc-pVDZ
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' 3697 3697 31.81      
2 A' 3562 3562 0.63      
3 A' 3001 3001 106.91      
4 A' 1740 1740 33.60      
5 A' 1462 1462 28.07      
6 A' 1427 1427 16.46      
7 A' 1096 1096 17.24      
8 A" 1166 1166 10.49      
9 A" 809 809 160.69      

Unscaled Zero Point Vibrational Energy (zpe) 8980.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8980.3 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 CID/daug-cc-pVDZ
ABC
6.77345 1.12429 0.96424

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.791 0.000
N2 0.064 -0.528 0.000
H3 -1.009 1.093 0.000
H4 -0.762 -1.119 0.000
H5 0.944 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31871.11472.08012.0167
N21.31871.94411.01481.0101
H31.11471.94412.22592.8803
H42.08011.01482.22591.7079
H52.01671.01012.88031.7079

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.598 C1 N2 H5 119.390
N2 C1 H3 105.752 H4 N2 H5 115.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability