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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-168.947657
Energy at 298.15K-168.951672
HF Energy-168.947657
Nuclear repulsion energy70.429692
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/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' 3647 3519 24.74      
2 A' 3515 3391 22.47      
3 A' 2944 2841 117.21      
4 A' 1766 1704 260.43      
5 A' 1669 1611 49.34      
6 A' 1448 1397 8.81      
7 A' 1271 1227 97.40      
8 A' 1067 1029 5.15      
9 A' 568 548 10.19      
10 A" 1084 1046 0.06      
11 A" 676 652 125.42      
12 A" 498 480 243.14      

Unscaled Zero Point Vibrational Energy (zpe) 10076.0 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9722.4 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/3-21G
ABC
2.44382 0.36829 0.32006

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.219 0.231 0.000
N3 -0.954 -0.560 0.000
H4 -0.465 1.422 0.000
H5 -0.667 -1.533 0.000
H6 -1.943 -0.340 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23381.36751.10442.06382.0865
O21.23382.31302.06242.58283.2136
N31.36752.31302.04091.01501.0128
H41.10442.06242.04092.96172.3000
H52.06382.58281.01502.96171.7467
H62.08653.21361.01282.30001.7467

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.309 C1 N3 H6 121.746
O2 C1 N3 125.455 O2 C1 H4 123.688
N3 C1 H4 110.857 H5 N3 H6 118.945
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.425      
2 O -0.476      
3 N -0.731      
4 H 0.151      
5 H 0.319      
6 H 0.313      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.720 -0.811 0.000 3.807
CHELPG        
AIM        
ESP -3.706 -0.801 0.000 3.791


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.676 0.012 0.000
y 0.012 -14.622 0.000
z 0.000 0.000 -18.259
Traceless
 xyz
x -1.235 0.012 0.000
y 0.012 3.345 0.000
z 0.000 0.000 -2.110
Polar
3z2-r2-4.221
x2-y2-3.053
xy0.012
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.787 0.237 0.000
y 0.237 2.903 0.000
z 0.000 0.000 0.940


<r2> (average value of r2) Å2
<r2> 41.395
(<r2>)1/2 6.434

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-168.947658
Energy at 298.15K-168.951673
HF Energy-168.947658
Nuclear repulsion energy70.431281
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/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 3647 3519 24.78      
2 A 3515 3391 22.45      
3 A 2945 2841 117.16      
4 A 1766 1704 260.58      
5 A 1670 1611 49.15      
6 A 1448 1397 8.86      
7 A 1272 1227 97.23      
8 A 1085 1047 0.06      
9 A 1067 1029 5.14      
10 A 676 652 124.38      
11 A 569 549 10.23      
12 A 498 481 244.18      

Unscaled Zero Point Vibrational Energy (zpe) 10077.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9723.6 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 B3LYP/3-21G
ABC
2.44308 0.36836 0.32010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.389 -0.000
O2 1.217 -0.242 0.000
N3 -1.094 -0.162 -0.000
H4 0.102 1.492 -0.000
H5 -1.192 -1.172 -0.000
H6 -1.929 0.412 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23391.36741.10442.06342.0865
O21.23392.31282.06252.58203.2135
N31.36742.31282.04101.01501.0128
H41.10442.06252.04102.96172.3005
H52.06342.58201.01502.96171.7469
H62.08653.21351.01282.30051.7469

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.275 C1 N3 H6 121.765
O2 C1 N3 125.438 O2 C1 H4 123.685
N3 C1 H4 110.877 H5 N3 H6 118.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.425      
2 O -0.476      
3 N -0.731      
4 H 0.151      
5 H 0.319      
6 H 0.313      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.753 0.641 0.001 3.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.239 1.069 -0.003
y 1.069 -15.059 0.000
z -0.003 0.000 -18.259
Traceless
 xyz
x -0.580 1.069 -0.003
y 1.069 2.691 0.000
z -0.003 0.000 -2.110
Polar
3z2-r2-4.220
x2-y2-2.181
xy1.069
xz-0.003
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.827 -0.137 -0.000
y -0.137 2.862 0.000
z -0.000 0.000 0.940


<r2> (average value of r2) Å2
<r2> 41.391
(<r2>)1/2 6.434