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All results from a given calculation for CHONH2 (formamide)

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

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

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-169.904406
Energy at 298.15K-169.908028
HF Energy-169.904406
Nuclear repulsion energy70.551549
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/6-311G**
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' 3604 3590 20.81      
2 A' 3468 3455 13.53      
3 A' 2813 2802 138.53      
4 A' 1743 1736 330.49      
5 A' 1572 1566 53.52      
6 A' 1377 1372 6.27      
7 A' 1219 1215 88.10      
8 A' 1015 1011 4.52      
9 A' 548 546 10.18      
10 A" 1001 997 1.83      
11 A" 642 639 15.70      
12 A" 195 194 208.95      

Unscaled Zero Point Vibrational Energy (zpe) 9597.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9560.5 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 BLYP/6-311G**
ABC
2.42308 0.37078 0.32158

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.209 0.245 0.000
N3 -0.945 -0.574 0.000
H4 -0.473 1.434 0.000
H5 -0.643 -1.545 0.000
H6 -1.938 -0.366 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22141.37351.11692.06972.0920
O21.22142.30432.05952.57553.2052
N31.37352.30432.06301.01651.0144
H41.11692.05952.06302.98382.3205
H52.06972.57551.01652.98381.7512
H62.09203.20521.01442.32051.7512

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.238 C1 N3 H6 121.619
O2 C1 N3 125.144 O2 C1 H4 123.400
N3 C1 H4 111.456 H5 N3 H6 119.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.220      
2 O -0.314      
3 N -0.385      
4 H 0.045      
5 H 0.218      
6 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.652 -0.802 0.000 3.739
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.036 -0.006 0.000
y -0.006 -15.062 0.000
z 0.000 0.000 -18.712
Traceless
 xyz
x -1.149 -0.006 0.000
y -0.006 3.312 0.000
z 0.000 0.000 -2.163
Polar
3z2-r2-4.326
x2-y2-2.974
xy-0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.587 0.313 0.000
y 0.313 3.758 0.000
z 0.000 0.000 1.826


<r2> (average value of r2) Å2
<r2> 41.553
(<r2>)1/2 6.446

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-169.904408
Energy at 298.15K-169.908019
HF Energy-169.904408
Nuclear repulsion energy70.550759
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/6-311G**
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 3605 3591 20.86      
2 A 3468 3455 13.55      
3 A 2816 2805 138.12      
4 A 1741 1735 330.37      
5 A 1572 1565 53.32      
6 A 1377 1371 6.28      
7 A 1220 1215 87.98      
8 A 1015 1011 4.45      
9 A 1001 997 1.85      
10 A 642 640 16.12      
11 A 548 546 10.20      
12 A 187 187 208.40      

Unscaled Zero Point Vibrational Energy (zpe) 9595.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 9558.5 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 BLYP/6-311G**
ABC
2.42219 0.37083 0.32160

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 0.389 0.000
O2 1.208 -0.247 0.000
N3 -1.094 -0.159 -0.000
H4 0.125 1.505 0.000
H5 -1.194 -1.171 0.000
H6 -1.927 0.420 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22171.37331.11662.06902.0919
O21.22172.30422.05922.57443.2052
N31.37332.30422.06341.01651.0144
H41.11662.05922.06342.98362.3213
H52.06902.57441.01652.98361.7514
H62.09193.20521.01442.32131.7514

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.191 C1 N3 H6 121.630
O2 C1 N3 125.122 O2 C1 H4 123.367
N3 C1 H4 111.511 H5 N3 H6 119.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.220      
2 O -0.314      
3 N -0.385      
4 H 0.045      
5 H 0.218      
6 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.676 0.691 0.001 3.741
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.588 1.066 -0.002
y 1.066 -15.510 -0.000
z -0.002 -0.000 -18.712
Traceless
 xyz
x -0.477 1.066 -0.002
y 1.066 2.641 -0.000
z -0.002 -0.000 -2.163
Polar
3z2-r2-4.327
x2-y2-2.079
xy1.066
xz-0.002
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.686 -0.081 -0.000
y -0.081 3.659 0.000
z -0.000 0.000 1.825


<r2> (average value of r2) Å2
<r2> 41.550
(<r2>)1/2 6.446