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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-169.862960
Energy at 298.15K-169.866643
HF Energy-169.862960
Nuclear repulsion energy71.449196
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' 3777 3777 44.34      
2 A' 3636 3636 40.09      
3 A' 3039 3039 98.89      
4 A' 1875 1875 438.29      
5 A' 1655 1655 83.20      
6 A' 1445 1445 5.27      
7 A' 1286 1286 118.60      
8 A' 1074 1074 5.22      
9 A' 575 575 12.66      
10 A" 1057 1057 0.40      
11 A" 660 660 28.58      
12 A" 202 202 278.02      

Unscaled Zero Point Vibrational Energy (zpe) 10140.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10140.5 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 M06-2X/6-311G*
ABC
2.46909 0.38118 0.33020

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 0.419 0.000
O2 1.190 0.243 0.000
N3 -0.932 -0.569 0.000
H4 -0.456 1.426 0.000
H5 -0.626 -1.529 0.000
H6 -1.916 -0.370 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20331.35831.10502.04632.0725
O21.20332.27202.02722.53733.1664
N31.35832.27202.05081.00751.0044
H41.10502.02722.05082.95972.3147
H52.04632.53731.00752.95971.7344
H62.07253.16641.00442.31471.7344

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.017 C1 N3 H6 121.885
O2 C1 N3 124.879 O2 C1 H4 122.802
N3 C1 H4 112.319 H5 N3 H6 119.098
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 0.262      
2 O -0.385      
3 N -0.782      
4 H 0.167      
5 H 0.369      
6 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.861 -0.685 0.000 3.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.991 -0.165 0.000
y -0.165 -14.597 0.000
z 0.000 0.000 -18.803
Traceless
 xyz
x -1.291 -0.165 0.000
y -0.165 3.800 0.000
z 0.000 0.000 -2.509
Polar
3z2-r2-5.018
x2-y2-3.394
xy-0.165
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.115 0.267 0.000
y 0.267 3.227 0.000
z 0.000 0.000 1.707


<r2> (average value of r2) Å2
<r2> 40.683
(<r2>)1/2 6.378

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-169.862936
Energy at 298.15K-169.866491
HF Energy-169.862936
Nuclear repulsion energy71.443506
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 3773 3773 44.80      
2 A 3634 3634 40.76      
3 A 3025 3025 100.90      
4 A 1872 1872 441.72      
5 A 1653 1653 83.02      
6 A 1441 1441 5.36      
7 A 1287 1287 117.90      
8 A 1072 1072 4.81      
9 A 1063 1063 0.41      
10 A 646 646 25.08      
11 A 573 573 12.60      
12 A 126 126 281.63      

Unscaled Zero Point Vibrational Energy (zpe) 10082.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10082.5 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 M06-2X/6-311G*
ABC
2.47038 0.38104 0.33012

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 0.385 0.000
O2 1.190 -0.246 0.000
N3 -1.081 -0.155 -0.001
H4 0.143 1.490 0.000
H5 -1.177 -1.158 0.002
H6 -1.908 0.415 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20351.35831.10472.04562.0730
O21.20352.27252.02682.53683.1673
N31.35832.27252.05081.00741.0045
H41.10472.02682.05082.95912.3157
H52.04562.53681.00742.95911.7344
H62.07303.16731.00452.31571.7344

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.954 C1 N3 H6 121.939
O2 C1 N3 124.903 O2 C1 H4 122.765
N3 C1 H4 112.332 H5 N3 H6 119.105
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 0.262      
2 O -0.385      
3 N -0.781      
4 H 0.167      
5 H 0.369      
6 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.821 0.892 0.011 3.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.581 1.114 -0.020
y 1.114 -15.007 -0.002
z -0.020 -0.002 -18.803
Traceless
 xyz
x -0.676 1.114 -0.020
y 1.114 3.185 -0.002
z -0.020 -0.002 -2.509
Polar
3z2-r2-5.019
x2-y2-2.574
xy1.114
xz-0.020
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.168 -0.139 -0.000
y -0.139 3.185 -0.000
z -0.000 -0.000 1.707


<r2> (average value of r2) Å2
<r2> 40.689
(<r2>)1/2 6.379