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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-94.282292
Energy at 298.15K-94.285202
HF Energy-93.989478
Nuclear repulsion energy32.721934
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 CISD/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' 3688 3399 25.79      
2 A' 3549 3271 0.12      
3 A' 2986 2753 137.36      
4 A' 1718 1584 22.68      
5 A' 1474 1359 15.90      
6 A' 1429 1317 18.58      
7 A' 1086 1001 17.44      
8 A" 1180 1088 11.45      
9 A" 776 716 166.26      

Unscaled Zero Point Vibrational Energy (zpe) 8943.4 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8244.0 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 CISD/cc-pVDZ
ABC
6.73289 1.12447 0.96355

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.792 0.000
N2 0.064 -0.526 0.000
H3 -1.016 1.085 0.000
H4 -0.757 -1.130 0.000
H5 0.947 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31791.11912.08972.0189
N21.31791.93981.01891.0141
H31.11911.93982.23052.8815
H42.08971.01892.23051.7078
H52.01891.01412.88151.7078

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.349 C1 N2 H5 119.362
N2 C1 H3 105.207 H4 N2 H5 114.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability