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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=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 CCSD=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.442784
Energy at 298.15K-94.445702
HF Energy-94.018146
Nuclear repulsion energy32.959503
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 CCSD=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' 3655 3655 31.74      
2 A' 3518 3518 0.03      
3 A' 2968 2968 91.45      
4 A' 1718 1718 26.91      
5 A' 1457 1457 20.41      
6 A' 1418 1418 17.53      
7 A' 1085 1085 18.87      
8 A" 1163 1163 10.66      
9 A" 807 807 155.31      

Unscaled Zero Point Vibrational Energy (zpe) 8894.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.7 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 CCSD=FULL/6-311+G(3df,2p)
ABC
6.87387 1.13852 0.97674

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.524 0.000
H3 -0.998 1.091 0.000
H4 -0.758 -1.116 0.000
H5 0.939 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30911.10392.07082.0064
N21.30911.93201.01231.0069
H31.10391.93202.21962.8648
H42.07081.01232.21961.7004
H52.00641.00692.86481.7004

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.783 C1 N2 H5 119.491
N2 C1 H3 106.075 H4 N2 H5 114.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability