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All results from a given calculation for CHONH2 (formamide)

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Planar 1A'
1 2 no Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-168.902588
Energy at 298.15K-168.906514
HF Energy-168.902588
Nuclear repulsion energy69.745574
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 BLYP/3-21G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3523 3500 11.68      
2 A' 3388 3366 8.33      
3 A' 2824 2806 135.09      
4 A' 1697 1686 223.17      
5 A' 1618 1607 33.68      
6 A' 1401 1392 8.77      
7 A' 1222 1215 79.52      
8 A' 1022 1016 5.66      
9 A' 546 542 8.62      
10 A" 1035 1029 0.28      
11 A" 658 654 73.35      
12 A" 452 449 252.72      

Unscaled Zero Point Vibrational Energy (zpe) 9692.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9629.9 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 BLYP/3-21G*
ABC
2.39865 0.36104 0.31381

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 1.232 0.235 0.000
N3 -0.963 -0.566 0.000
H4 -0.482 1.430 0.000
H5 -0.672 -1.548 0.000
H6 -1.961 -0.345 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24611.38111.11522.08372.1063
O21.24612.33612.08882.60893.2449
N31.38112.33612.05311.02401.0225
H41.11522.08882.05312.98412.3104
H52.08372.60891.02402.98411.7629
H62.10633.24491.02252.31041.7629

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.345 C1 N3 H6 121.696
O2 C1 N3 125.472 O2 C1 H4 124.313
N3 C1 H4 110.215 H5 N3 H6 118.959
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 O -0.438      
3 N -0.664      
4 H 0.132      
5 H 0.299      
6 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.560 -0.913 0.000 3.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.473 0.119 0.000
y 0.119 -14.795 0.000
z 0.000 0.000 -18.294
Traceless
 xyz
x -0.929 0.119 0.000
y 0.119 3.089 0.000
z 0.000 0.000 -2.160
Polar
3z2-r2-4.320
x2-y2-2.678
xy0.119
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.980 0.274 0.000
y 0.274 3.100 0.000
z 0.000 0.000 0.960


<r2> (average value of r2) Å2
<r2> 42.006
(<r2>)1/2 6.481

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-168.902589
Energy at 298.15K-168.906515
HF Energy-168.902589
Nuclear repulsion energy69.747736
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 BLYP/3-21G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3523 3501 11.66      
2 A 3389 3367 8.35      
3 A 2826 2807 134.87      
4 A 1696 1685 223.96      
5 A 1618 1608 32.78      
6 A 1400 1391 8.92      
7 A 1223 1216 79.30      
8 A 1037 1030 0.28      
9 A 1023 1016 5.47      
10 A 658 653 73.19      
11 A 546 542 8.67      
12 A 453 450 252.80      

Unscaled Zero Point Vibrational Energy (zpe) 9695.1 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9632.1 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 BLYP/3-21G*
ABC
2.39811 0.36113 0.31386

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.159 0.393 0.000
O2 -1.230 -0.243 -0.000
N3 1.104 -0.164 -0.000
H4 -0.089 1.506 0.000
H5 1.203 -1.183 0.001
H6 1.948 0.414 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24651.38061.11512.08312.1065
O21.24652.33582.08882.60803.2451
N31.38062.33582.05321.02401.0224
H41.11512.08882.05322.98402.3117
H52.08312.60801.02402.98401.7624
H62.10653.24511.02242.31171.7624

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.325 C1 N3 H6 121.762
O2 C1 N3 125.453 O2 C1 H4 124.283
N3 C1 H4 110.264 H5 N3 H6 118.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 O -0.438      
3 N -0.664      
4 H 0.132      
5 H 0.299      
6 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.646 0.487 0.001 3.678
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.012 -1.017 -0.001
y -1.017 -15.253 -0.002
z -0.001 -0.002 -18.293
Traceless
 xyz
x -0.239 -1.017 -0.001
y -1.017 2.399 -0.002
z -0.001 -0.002 -2.161
Polar
3z2-r2-4.321
x2-y2-1.759
xy-1.017
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.047 0.109 -0.000
y 0.109 3.033 -0.000
z -0.000 -0.000 0.960


<r2> (average value of r2) Å2
<r2> 42.000
(<r2>)1/2 6.481