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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/6-311G**

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 M06-2X/6-311G**
 hartrees
Energy at 0K-169.869479
Energy at 298.15K-169.873187
HF Energy-169.869479
Nuclear repulsion energy71.451856
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 M06-2X/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' 3774 3774 57.36      
2 A' 3629 3629 49.67      
3 A' 3023 3023 91.49      
4 A' 1871 1871 428.91      
5 A' 1622 1622 85.44      
6 A' 1437 1437 5.38      
7 A' 1280 1280 117.67      
8 A' 1065 1065 4.23      
9 A' 574 574 12.90      
10 A" 1065 1065 0.54      
11 A" 654 654 26.24      
12 A" 218 218 241.89      

Unscaled Zero Point Vibrational Energy (zpe) 10106.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10106.4 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 M06-2X/6-311G**
ABC
2.46261 0.38158 0.33038

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.190 0.241 0.000
N3 -0.932 -0.568 0.000
H4 -0.456 1.426 0.000
H5 -0.624 -1.528 0.000
H6 -1.916 -0.366 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20341.35851.10502.04532.0710
O21.20342.27112.02862.53373.1648
N31.35852.27112.05081.00761.0044
H41.10502.02862.05082.95912.3121
H52.04532.53371.00762.95911.7371
H62.07103.16481.00442.31211.7371

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.889 C1 N3 H6 121.720
O2 C1 N3 124.760 O2 C1 H4 122.935
N3 C1 H4 112.305 H5 N3 H6 119.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.302      
2 O -0.383      
3 N -0.508      
4 H 0.081      
5 H 0.257      
6 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.827 -0.649 0.000 3.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.070 -0.188 0.000
y -0.188 -14.637 0.000
z 0.000 0.000 -18.661
Traceless
 xyz
x -1.421 -0.188 0.000
y -0.188 3.729 0.000
z 0.000 0.000 -2.307
Polar
3z2-r2-4.614
x2-y2-3.433
xy-0.188
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.163 0.270 0.000
y 0.270 3.273 0.000
z 0.000 0.000 1.783


<r2> (average value of r2) Å2
<r2> 40.660
(<r2>)1/2 6.377

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-169.869457
Energy at 298.15K-169.873071
HF Energy-169.869457
Nuclear repulsion energy71.446536
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 M06-2X/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 3771 3771 58.29      
2 A 3628 3628 50.45      
3 A 3010 3010 93.56      
4 A 1868 1868 432.57      
5 A 1620 1620 85.56      
6 A 1434 1434 5.48      
7 A 1280 1280 117.04      
8 A 1068 1068 0.54      
9 A 1063 1063 3.87      
10 A 641 641 22.84      
11 A 572 572 12.84      
12 A 161 161 245.45      

Unscaled Zero Point Vibrational Energy (zpe) 10058.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10058.3 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 M06-2X/6-311G**
ABC
2.46357 0.38145 0.33031

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 0.386 0.000
O2 1.189 -0.246 0.000
N3 -1.081 -0.156 -0.000
H4 0.142 1.491 0.000
H5 -1.173 -1.159 0.000
H6 -1.906 0.416 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20371.35851.10472.04452.0715
O21.20372.27162.02822.53293.1655
N31.35852.27162.05091.00751.0045
H41.10472.02822.05092.95842.3130
H52.04452.53291.00752.95841.7374
H62.07153.16551.00452.31301.7374

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.809 C1 N3 H6 121.760
O2 C1 N3 124.779 O2 C1 H4 122.895
N3 C1 H4 112.326 H5 N3 H6 119.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.302      
2 O -0.383      
3 N -0.508      
4 H 0.081      
5 H 0.256      
6 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.776 0.909 0.000 3.883
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.675 1.109 -0.001
y 1.109 -15.033 -0.000
z -0.001 -0.000 -18.661
Traceless
 xyz
x -0.828 1.109 -0.001
y 1.109 3.135 -0.000
z -0.001 -0.000 -2.307
Polar
3z2-r2-4.614
x2-y2-2.642
xy1.109
xz-0.001
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.217 -0.137 0.000
y -0.137 3.229 0.000
z 0.000 0.000 1.783


<r2> (average value of r2) Å2
<r2> 40.665
(<r2>)1/2 6.377