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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-169.890080
Energy at 298.15K-169.893790
HF Energy-169.890080
Nuclear repulsion energy71.459268
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 mPW1PW91/6-311G*
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' 3776 3604 31.10      
2 A' 3637 3471 26.33      
3 A' 2969 2833 125.22      
4 A' 1859 1774 413.87      
5 A' 1663 1587 70.69      
6 A' 1438 1372 5.45      
7 A' 1294 1235 102.40      
8 A' 1076 1027 3.84      
9 A' 571 545 11.86      
10 A" 1052 1004 0.51      
11 A" 663 633 23.25      
12 A" 222 212 271.72      

Unscaled Zero Point Vibrational Energy (zpe) 10109.4 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9648.4 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 mPW1PW91/6-311G*
ABC
2.48492 0.38057 0.33002

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.193 0.242 0.000
N3 -0.933 -0.566 0.000
H4 -0.458 1.423 0.000
H5 -0.635 -1.527 0.000
H6 -1.915 -0.362 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20521.35491.10662.04372.0672
O21.20522.27412.02992.54303.1658
N31.35492.27412.04571.00541.0029
H41.10662.02992.04572.95522.3048
H52.04372.54301.00542.95521.7302
H62.06723.16581.00292.30481.7302

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.223 C1 N3 H6 121.794
O2 C1 N3 125.217 O2 C1 H4 122.762
N3 C1 H4 112.021 H5 N3 H6 118.983
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.238      
2 O -0.366      
3 N -0.750      
4 H 0.152      
5 H 0.363      
6 H 0.363      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.861 -0.767 0.000 3.937
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.807 -0.097 0.000
y -0.097 -14.568 0.000
z 0.000 0.000 -18.658
Traceless
 xyz
x -1.194 -0.097 0.000
y -0.097 3.665 0.000
z 0.000 0.000 -2.471
Polar
3z2-r2-4.942
x2-y2-3.239
xy-0.097
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.171 0.259 0.000
y 0.259 3.327 0.000
z 0.000 0.000 1.714


<r2> (average value of r2) Å2
<r2> 40.617
(<r2>)1/2 6.373

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-169.890075
Energy at 298.15K-169.893783
HF Energy-169.890075
Nuclear repulsion energy71.459406
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 mPW1PW91/6-311G*
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 3776 3604 31.14      
2 A 3637 3471 26.33      
3 A 2969 2834 125.10      
4 A 1858 1773 413.92      
5 A 1663 1587 70.54      
6 A 1437 1372 5.40      
7 A 1294 1235 102.33      
8 A 1076 1027 3.81      
9 A 1052 1004 0.51      
10 A 663 633 23.47      
11 A 571 545 11.87      
12 A 219 209 271.39      

Unscaled Zero Point Vibrational Energy (zpe) 10108.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9647.1 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 mPW1PW91/6-311G*
ABC
2.48466 0.38059 0.33004

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.383 0.000
O2 1.192 -0.244 -0.000
N3 -1.080 -0.156 -0.000
H4 0.136 1.489 0.000
H5 -1.181 -1.156 0.000
H6 -1.904 0.416 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20531.35481.10662.04342.0672
O21.20532.27412.02982.54263.1658
N31.35482.27412.04581.00541.0029
H41.10662.02982.04582.95522.3052
H52.04342.54261.00542.95521.7303
H62.06723.16581.00292.30521.7303

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.208 C1 N3 H6 121.802
O2 C1 N3 125.210 O2 C1 H4 122.745
N3 C1 H4 112.044 H5 N3 H6 118.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.238      
2 O -0.366      
3 N -0.750      
4 H 0.152      
5 H 0.363      
6 H 0.363      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.854 0.806 0.002 3.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.380 1.099 -0.002
y 1.099 -14.994 -0.001
z -0.002 -0.001 -18.658
Traceless
 xyz
x -0.555 1.099 -0.002
y 1.099 3.026 -0.001
z -0.002 -0.001 -2.471
Polar
3z2-r2-4.942
x2-y2-2.387
xy1.099
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.229 -0.124 0.000
y -0.124 3.269 0.000
z 0.000 0.000 1.714


<r2> (average value of r2) Å2
<r2> 40.616
(<r2>)1/2 6.373