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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-169.758089
Energy at 298.15K-169.762166
HF Energy-169.758089
Nuclear repulsion energy70.679757
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/6-31G
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' 3785 3785 49.58      
2 A' 3640 3640 49.27      
3 A' 3090 3090 78.33      
4 A' 1788 1788 371.19      
5 A' 1677 1677 66.07      
6 A' 1449 1449 14.12      
7 A' 1316 1316 114.27      
8 A' 1093 1093 3.17      
9 A' 577 577 13.47      
10 A" 1070 1070 0.14      
11 A" 703 703 290.89      
12 A" 561 561 163.98      

Unscaled Zero Point Vibrational Energy (zpe) 10373.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10373.6 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 M06-2X/6-31G
ABC
2.41873 0.37313 0.32326

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 1.216 0.206 0.000
N3 -0.957 -0.543 0.000
H4 -0.410 1.442 0.000
H5 -0.677 -1.512 0.000
H6 -1.938 -0.318 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23521.36081.09742.05092.0749
O21.23522.29832.04242.55553.1965
N31.36082.29832.05921.00881.0059
H41.09742.04242.05922.96612.3306
H52.05092.55551.00882.96611.7367
H62.07493.19651.00592.33061.7367

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.137 C1 N3 H6 121.772
O2 C1 N3 124.516 O2 C1 H4 122.121
N3 C1 H4 113.363 H5 N3 H6 119.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.365      
2 O -0.459      
3 N -0.754      
4 H 0.139      
5 H 0.360      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.197 -0.563 0.000 4.235
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.587 -0.080 0.000
y -0.080 -14.540 0.000
z 0.000 0.000 -18.756
Traceless
 xyz
x -1.939 -0.080 0.000
y -0.080 4.132 0.000
z 0.000 0.000 -2.193
Polar
3z2-r2-4.385
x2-y2-4.047
xy-0.080
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.142 0.251 0.000
y 0.251 2.943 0.000
z 0.000 0.000 1.175


<r2> (average value of r2) Å2
<r2> 41.368
(<r2>)1/2 6.432

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-169.758076
Energy at 298.15K-169.762137
HF Energy-169.758076
Nuclear repulsion energy70.680052
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/6-31G
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 3786 3786 49.64      
2 A 3640 3640 50.19      
3 A 3086 3086 78.24      
4 A 1790 1790 376.36      
5 A 1677 1677 65.93      
6 A 1448 1448 13.11      
7 A 1319 1319 115.18      
8 A 1093 1093 3.04      
9 A 1074 1074 0.16      
10 A 686 686 282.85      
11 A 577 577 13.53      
12 A 545 545 171.49      

Unscaled Zero Point Vibrational Energy (zpe) 10360.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10360.1 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 M06-2X/6-31G
ABC
2.41804 0.37319 0.32329

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.153 0.396 -0.000
O2 1.208 -0.248 -0.000
N3 -1.089 -0.160 0.000
H4 0.140 1.493 0.001
H5 -1.176 -1.165 0.000
H6 -1.923 0.402 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23551.36041.09742.05042.0754
O21.23552.29812.04222.55473.1970
N31.36042.29812.05991.00881.0058
H41.09742.04222.05992.96642.3332
H52.05042.55471.00882.96641.7358
H62.07543.19701.00582.33321.7358

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.119 C1 N3 H6 121.879
O2 C1 N3 124.495 O2 C1 H4 122.060
N3 C1 H4 113.445 H5 N3 H6 119.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.365      
2 O -0.460      
3 N -0.754      
4 H 0.139      
5 H 0.359      
6 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.121 0.991 -0.001 4.238
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.107 1.309 0.003
y 1.309 -15.016 -0.001
z 0.003 -0.001 -18.756
Traceless
 xyz
x -1.221 1.309 0.003
y 1.309 3.416 -0.001
z 0.003 -0.001 -2.195
Polar
3z2-r2-4.390
x2-y2-3.091
xy1.309
xz0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.145 -0.219 0.000
y -0.219 2.940 0.000
z 0.000 0.000 1.175


<r2> (average value of r2) Å2
<r2> 41.365
(<r2>)1/2 6.432