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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBE1PBE/6-31G**

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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-169.698873
Energy at 298.15K-169.702466
HF Energy-169.698873
Nuclear repulsion energy71.244981
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 PBE1PBE/6-31G**
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' 3768 3591 43.87      
2 A' 3632 3461 37.00      
3 A' 2992 2852 110.52      
4 A' 1875 1787 373.18      
5 A' 1647 1570 74.72      
6 A' 1441 1374 4.27      
7 A' 1302 1241 94.02      
8 A' 1072 1022 2.25      
9 A' 567 540 11.83      
10 A" 1054 1005 0.10      
11 A" 659 628 21.51      
12 A" 149 142 278.48      

Unscaled Zero Point Vibrational Energy (zpe) 10078.9 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9606.2 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 PBE1PBE/6-31G**
ABC
2.46084 0.37905 0.32846

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.198 0.234 0.000
N3 -0.938 -0.561 0.000
H4 -0.456 1.429 0.000
H5 -0.641 -1.526 0.000
H6 -1.923 -0.353 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21201.35591.10842.04672.0719
O21.21202.27882.04012.54483.1755
N31.35592.27882.04741.00921.0068
H41.10842.04012.04742.96012.3082
H52.04672.54481.00922.96011.7373
H62.07193.17551.00682.30821.7373

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.126 C1 N3 H6 121.840
O2 C1 N3 125.004 O2 C1 H4 123.027
N3 C1 H4 111.969 H5 N3 H6 119.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.352      
2 O -0.455      
3 N -0.750      
4 H 0.127      
5 H 0.367      
6 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.800 -0.767 0.000 3.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.589 -0.046 0.000
y -0.046 -14.485 0.000
z 0.000 0.000 -18.448
Traceless
 xyz
x -1.123 -0.046 0.000
y -0.046 3.533 0.000
z 0.000 0.000 -2.411
Polar
3z2-r2-4.821
x2-y2-3.104
xy-0.046
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.085 0.271 0.000
y 0.271 3.214 0.000
z 0.000 0.000 1.443


<r2> (average value of r2) Å2
<r2> 40.653
(<r2>)1/2 6.376

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-169.698870
Energy at 298.15K-169.702460
HF Energy-169.698870
Nuclear repulsion energy71.245739
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 PBE1PBE/6-31G**
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 3768 3591 43.85      
2 A 3632 3461 37.04      
3 A 2993 2852 110.37      
4 A 1874 1786 373.30      
5 A 1647 1570 74.50      
6 A 1441 1373 4.24      
7 A 1303 1242 93.96      
8 A 1072 1022 2.22      
9 A 1054 1005 0.11      
10 A 659 628 22.12      
11 A 567 540 11.85      
12 A 147 140 277.80      

Unscaled Zero Point Vibrational Energy (zpe) 10077.8 cm-1
Scaled (by 0.9531) 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 PBE1PBE/6-31G**
ABC
2.46044 0.37910 0.32849

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.386 0.000
O2 1.196 -0.245 -0.000
N3 -1.081 -0.158 -0.000
H4 0.129 1.494 0.000
H5 -1.177 -1.162 0.001
H6 -1.911 0.412 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21211.35571.10842.04642.0721
O21.21212.27862.04002.54423.1756
N31.35572.27862.04761.00921.0068
H41.10842.04002.04762.96012.3093
H52.04642.54421.00922.96011.7371
H62.07213.17561.00682.30931.7371

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.108 C1 N3 H6 121.882
O2 C1 N3 124.992 O2 C1 H4 123.004
N3 C1 H4 112.005 H5 N3 H6 119.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.352      
2 O -0.455      
3 N -0.750      
4 H 0.127      
5 H 0.367      
6 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.805 0.752 0.002 3.878
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.162 1.071 -0.003
y 1.071 -14.912 -0.001
z -0.003 -0.001 -18.448
Traceless
 xyz
x -0.482 1.071 -0.003
y 1.071 2.893 -0.001
z -0.003 -0.001 -2.411
Polar
3z2-r2-4.822
x2-y2-2.250
xy1.071
xz-0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.149 -0.118 0.000
y -0.118 3.149 0.000
z 0.000 0.000 1.443


<r2> (average value of r2) Å2
<r2> 40.651
(<r2>)1/2 6.376