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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-94.075596
Energy at 298.15K-94.078509
HF Energy-94.075596
Nuclear repulsion energy32.856989
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 SVWN/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' 3414 3379 10.93 116.98 0.57 0.73
2 A' 3187 3154 75.50 578.04 0.33 0.49
3 A' 2847 2817 97.16 185.57 0.57 0.72
4 A' 1628 1612 4.99 40.17 0.40 0.57
5 A' 1463 1448 1.46 7.13 0.53 0.70
6 A' 1330 1316 23.14 4.22 0.73 0.84
7 A' 1042 1031 38.50 22.90 0.49 0.65
8 A" 1141 1129 14.80 0.96 0.75 0.86
9 A" 837 828 159.35 1.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8444.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8356.6 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 SVWN/6-311G**
ABC
6.70677 1.14416 0.97742

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.517 0.000
H3 -1.012 1.092 0.000
H4 -0.759 -1.149 0.000
H5 0.956 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29951.11882.09952.0113
N21.29951.93501.03721.0250
H31.11881.93502.25532.8866
H42.09951.03722.25531.7204
H52.01131.02502.88661.7204

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.565 C1 N2 H5 119.356
N2 C1 H3 106.043 H4 N2 H5 113.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.219      
2 N -0.345      
3 H 0.100      
4 H 0.210      
5 H 0.254      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.261 -3.281 0.000 3.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.898 -2.278 0.000
y -2.278 -13.525 0.000
z 0.000 0.000 -13.744
Traceless
 xyz
x 1.737 -2.278 0.000
y -2.278 -0.704 0.000
z 0.000 0.000 -1.033
Polar
3z2-r2-2.066
x2-y21.628
xy-2.278
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.109 -0.056 0.000
y -0.056 4.285 0.000
z 0.000 0.000 1.823


<r2> (average value of r2) Å2
<r2> 19.819
(<r2>)1/2 4.452