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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-169.811537
Energy at 298.15K-169.815128
HF Energy-169.811537
Nuclear repulsion energy71.266929
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' 3768 3569 55.26      
2 A' 3632 3440 50.07      
3 A' 3063 2901 100.15      
4 A' 1888 1788 401.51      
5 A' 1643 1556 85.18      
6 A' 1449 1372 4.26      
7 A' 1294 1226 110.63      
8 A' 1071 1014 3.34      
9 A' 572 541 12.58      
10 A" 1061 1004 0.03      
11 A" 657 622 24.84      
12 A" 150 142 286.80      

Unscaled Zero Point Vibrational Energy (zpe) 10124.0 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 9587.4 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/6-31G*
ABC
2.45206 0.37972 0.32880

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 0.421 0.000
O2 1.195 0.235 0.000
N3 -0.936 -0.564 0.000
H4 -0.453 1.430 0.000
H5 -0.632 -1.527 0.000
H6 -1.923 -0.360 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20971.35861.10592.04762.0752
O21.20972.27672.03552.53883.1745
N31.35862.27672.05121.01001.0072
H41.10592.03552.05122.96192.3160
H52.04762.53881.01002.96191.7397
H62.07523.17451.00722.31601.7397

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.905 C1 N3 H6 121.904
O2 C1 N3 124.756 O2 C1 H4 122.984
N3 C1 H4 112.260 H5 N3 H6 119.191
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 0.385      
2 O -0.469      
3 N -0.769      
4 H 0.124      
5 H 0.369      
6 H 0.361      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.804 -0.708 0.000 3.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.721 -0.100 0.000
y -0.100 -14.503 0.000
z 0.000 0.000 -18.527
Traceless
 xyz
x -1.206 -0.100 0.000
y -0.100 3.621 0.000
z 0.000 0.000 -2.415
Polar
3z2-r2-4.830
x2-y2-3.218
xy-0.100
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.047 0.264 0.000
y 0.264 3.160 0.000
z 0.000 0.000 1.438


<r2> (average value of r2) Å2
<r2> 40.672
(<r2>)1/2 6.377

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/6-31G*
 hartrees
Energy at 0K-169.811514
Energy at 298.15K-169.815028
HF Energy-169.811514
Nuclear repulsion energy71.265266
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 3765 3566 55.26      
2 A 3628 3436 50.66      
3 A 3049 2887 102.59      
4 A 1887 1787 404.14      
5 A 1645 1558 85.49      
6 A 1443 1367 4.00      
7 A 1295 1227 109.56      
8 A 1072 1015 3.08      
9 A 1064 1008 0.24      
10 A 646 612 21.02      
11 A 571 541 12.70      
12 A 107 102 291.19      

Unscaled Zero Point Vibrational Energy (zpe) 10086.6 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 9552.0 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
2.45121 0.37974 0.32882

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 0.163 0.388 0.000
O2 1.193 -0.246 0.001
N3 -1.082 -0.157 -0.008
H4 0.137 1.493 0.001
H5 -1.173 -1.163 0.016
H6 -1.913 0.411 0.027

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20991.35861.10592.04682.0756
O21.20992.27662.03532.53773.1747
N31.35862.27662.05161.01001.0072
H41.10592.03532.05162.96172.3176
H52.04682.53771.01002.96171.7390
H62.07563.17471.00722.31761.7390

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.836 C1 N3 H6 121.940
O2 C1 N3 124.740 O2 C1 H4 122.958
N3 C1 H4 112.301 H5 N3 H6 119.095
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 0.385      
2 O -0.469      
3 N -0.769      
4 H 0.124      
5 H 0.369      
6 H 0.361      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.779 0.820 0.100 3.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.313 1.080 -0.180
y 1.080 -14.916 -0.020
z -0.180 -0.020 -18.525
Traceless
 xyz
x -0.592 1.080 -0.180
y 1.080 3.003 -0.020
z -0.180 -0.020 -2.410
Polar
3z2-r2-4.821
x2-y2-2.397
xy1.080
xz-0.180
yz-0.020


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.097 -0.132 -0.001
y -0.132 3.119 0.000
z -0.001 0.000 1.439


<r2> (average value of r2) Å2
<r2> 40.672
(<r2>)1/2 6.377