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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/6-31G(2df,p)

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 B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-169.906067
Energy at 298.15K-169.909654
HF Energy-169.906067
Nuclear repulsion energy71.242494
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 B3LYP/6-31G(2df,p)
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' 3737 3606 37.06      
2 A' 3596 3470 31.68      
3 A' 2929 2826 102.97      
4 A' 1834 1770 341.37      
5 A' 1615 1558 62.99      
6 A' 1431 1381 4.08      
7 A' 1271 1226 95.91      
8 A' 1052 1015 2.94      
9 A' 563 543 10.85      
10 A" 1054 1017 0.20      
11 A" 648 625 14.42      
12 A" 152 146 202.48      

Unscaled Zero Point Vibrational Energy (zpe) 9940.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9592.5 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 B3LYP/6-31G(2df,p)
ABC
2.46343 0.37852 0.32811

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.196 0.242 0.000
N3 -0.935 -0.569 0.000
H4 -0.468 1.425 0.000
H5 -0.636 -1.531 0.000
H6 -1.919 -0.363 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20911.35991.10932.05062.0721
O21.20912.28042.04122.54973.1734
N31.35992.28042.04721.00761.0050
H41.10932.04122.04722.96012.3026
H52.05062.54971.00762.96011.7346
H62.07213.17341.00502.30261.7346

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.288 C1 N3 H6 121.651
O2 C1 N3 125.057 O2 C1 H4 123.331
N3 C1 H4 111.611 H5 N3 H6 119.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.170      
2 O -0.305      
3 N -0.463      
4 H 0.072      
5 H 0.264      
6 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.645 -0.782 0.000 3.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.668 -0.034 0.000
y -0.034 -14.645 0.000
z 0.000 0.000 -18.250
Traceless
 xyz
x -1.221 -0.034 0.000
y -0.034 3.314 0.000
z 0.000 0.000 -2.093
Polar
3z2-r2-4.186
x2-y2-3.023
xy-0.034
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.233 0.293 0.000
y 0.293 3.511 0.000
z 0.000 0.000 1.845


<r2> (average value of r2) Å2
<r2> 40.691
(<r2>)1/2 6.379

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-169.906067
Energy at 298.15K-169.909648
HF Energy-169.906067
Nuclear repulsion energy71.242990
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 B3LYP/6-31G(2df,p)
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 3737 3606 37.06      
2 A 3596 3470 31.69      
3 A 2930 2827 102.89      
4 A 1834 1770 341.40      
5 A 1615 1558 62.91      
6 A 1431 1381 4.07      
7 A 1271 1227 95.82      
8 A 1054 1017 0.20      
9 A 1052 1015 2.91      
10 A 648 625 14.67      
11 A 563 544 10.86      
12 A 148 142 202.17      

Unscaled Zero Point Vibrational Energy (zpe) 9939.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9591.2 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 B3LYP/6-31G(2df,p)
ABC
2.46306 0.37856 0.32813

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.164 0.385 -0.000
O2 1.196 -0.245 -0.000
N3 -1.083 -0.158 0.000
H4 0.127 1.494 -0.000
H5 -1.184 -1.160 -0.000
H6 -1.908 0.416 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20921.35981.10922.05042.0721
O21.20922.28032.04112.54933.1734
N31.35982.28032.04741.00761.0050
H41.10922.04112.04742.96012.3030
H52.05042.54931.00762.96011.7347
H62.07213.17341.00502.30301.7347

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.271 C1 N3 H6 121.660
O2 C1 N3 125.048 O2 C1 H4 123.316
N3 C1 H4 111.636 H5 N3 H6 119.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.170      
2 O -0.305      
3 N -0.463      
4 H 0.072      
5 H 0.264      
6 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.661 0.706 -0.002 3.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.230 1.065 0.003
y 1.065 -15.083 0.001
z 0.003 0.001 -18.250
Traceless
 xyz
x -0.564 1.065 0.003
y 1.065 2.657 0.001
z 0.003 0.001 -2.093
Polar
3z2-r2-4.186
x2-y2-2.147
xy1.065
xz0.003
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.333 -0.056 0.000
y -0.056 3.410 0.000
z 0.000 0.000 1.844


<r2> (average value of r2) Å2
<r2> 40.689
(<r2>)1/2 6.379