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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-94.019006
Energy at 298.15K-94.021947
HF Energy-94.019006
Nuclear repulsion energy33.219309
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 HF/cc-pVTZ
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' 3842 3496 33.62 64.38 0.70 0.82
2 A' 3721 3387 3.02 136.61 0.16 0.28
3 A' 3085 2807 117.84 149.47 0.40 0.57
4 A' 1832 1667 41.61 7.95 0.58 0.73
5 A' 1510 1374 12.70 3.15 0.07 0.13
6 A' 1500 1365 44.08 6.98 0.40 0.57
7 A' 1153 1049 20.91 2.57 0.51 0.68
8 A" 1214 1105 12.79 1.16 0.75 0.86
9 A" 816 743 189.11 0.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9335.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 8496.6 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 HF/cc-pVTZ
ABC
7.04974 1.15128 0.98966

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.779 0.000
N2 0.062 -0.523 0.000
H3 -0.984 1.100 0.000
H4 -0.753 -1.097 0.000
H5 0.926 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30171.09472.04551.9907
N21.30171.93110.99760.9942
H31.09471.93112.20912.8499
H42.04550.99762.20911.6819
H51.99070.99422.84991.6819

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.135 C1 N2 H5 119.645
N2 C1 H3 107.065 H4 N2 H5 115.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.266      
2 N -0.188      
3 H 0.079      
4 H 0.181      
5 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.437 -3.048 0.000 3.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.993 -2.348 0.000
y -2.348 -13.493 0.000
z 0.000 0.000 -13.688
Traceless
 xyz
x 1.598 -2.348 0.000
y -2.348 -0.653 0.000
z 0.000 0.000 -0.945
Polar
3z2-r2-1.891
x2-y21.500
xy-2.348
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.966 -0.175 0.000
y -0.175 3.702 0.000
z 0.000 0.000 2.110


<r2> (average value of r2) Å2
<r2> 19.597
(<r2>)1/2 4.427