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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/6-31G(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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-169.841233
Energy at 298.15K-169.844859
HF Energy-169.841233
Nuclear repulsion energy71.337316
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 B3PW91/6-31G(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' 3764 3619 42.23      
2 A' 3620 3480 34.43      
3 A' 2938 2824 104.22      
4 A' 1848 1777 347.64      
5 A' 1613 1551 66.66      
6 A' 1428 1373 3.78      
7 A' 1279 1230 92.09      
8 A' 1054 1013 2.25      
9 A' 561 540 10.98      
10 A" 1053 1013 0.32      
11 A" 651 626 14.83      
12 A" 175 169 206.99      

Unscaled Zero Point Vibrational Energy (zpe) 9992.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9606.7 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 B3PW91/6-31G(2df,p)
ABC
2.46735 0.37978 0.32912

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.195 0.240 0.000
N3 -0.934 -0.566 0.000
H4 -0.465 1.425 0.000
H5 -0.636 -1.527 0.000
H6 -1.917 -0.359 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20821.35671.11002.04652.0684
O21.20822.27672.04032.54463.1690
N31.35672.27672.04581.00671.0040
H41.11002.04032.04582.95772.3003
H52.04652.54461.00672.95771.7335
H62.06843.16901.00402.30031.7335

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.233 C1 N3 H6 121.647
O2 C1 N3 125.053 O2 C1 H4 123.268
N3 C1 H4 111.679 H5 N3 H6 119.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 O -0.325      
3 N -0.517      
4 H 0.092      
5 H 0.286      
6 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.681 -0.789 0.000 3.764
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.512 -0.039 0.000
y -0.039 -14.487 0.000
z 0.000 0.000 -18.234
Traceless
 xyz
x -1.151 -0.039 0.000
y -0.039 3.386 0.000
z 0.000 0.000 -2.235
Polar
3z2-r2-4.470
x2-y2-3.025
xy-0.039
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.214 0.291 0.000
y 0.291 3.493 0.000
z 0.000 0.000 1.867


<r2> (average value of r2) Å2
<r2> 40.532
(<r2>)1/2 6.366

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-169.841231
Energy at 298.15K-169.844852
HF Energy-169.841231
Nuclear repulsion energy71.337909
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 B3PW91/6-31G(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 3764 3619 42.23      
2 A 3620 3480 34.44      
3 A 2938 2825 104.14      
4 A 1848 1777 347.65      
5 A 1613 1551 66.59      
6 A 1427 1372 3.75      
7 A 1280 1230 92.03      
8 A 1054 1013 1.27      
9 A 1054 1013 1.28      
10 A 651 626 15.17      
11 A 561 540 10.98      
12 A 172 165 206.60      

Unscaled Zero Point Vibrational Energy (zpe) 9990.8 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9605.1 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 B3PW91/6-31G(2df,p)
ABC
2.46709 0.37982 0.32914

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.162 0.385 -0.000
O2 -1.194 -0.244 0.000
N3 1.081 -0.158 -0.000
H4 -0.126 1.494 -0.000
H5 1.180 -1.159 0.000
H6 1.906 0.415 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20831.35661.10992.04632.0683
O21.20832.27662.04022.54443.1690
N31.35662.27662.04591.00671.0040
H41.10992.04022.04592.95772.3007
H52.04632.54441.00672.95771.7335
H62.06833.16901.00402.30071.7335

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.225 C1 N3 H6 121.654
O2 C1 N3 125.047 O2 C1 H4 123.252
N3 C1 H4 111.701 H5 N3 H6 119.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.180      
2 O -0.325      
3 N -0.516      
4 H 0.092      
5 H 0.286      
6 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.698 0.706 0.002 3.765
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.082 -1.058 0.005
y -1.058 -14.917 -0.000
z 0.005 -0.000 -18.234
Traceless
 xyz
x -0.506 -1.058 0.005
y -1.058 2.741 -0.000
z 0.005 -0.000 -2.235
Polar
3z2-r2-4.470
x2-y2-2.165
xy-1.058
xz0.005
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.313 0.056 0.000
y 0.056 3.394 0.000
z 0.000 0.000 1.867


<r2> (average value of r2) Å2
<r2> 40.530
(<r2>)1/2 6.366