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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-169.861400
Energy at 298.15K-169.865035
HF Energy-169.861400
Nuclear repulsion energy71.482229
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 mPW1PW91/6-31G(2df,p)
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' 3790 3619 45.51      
2 A' 3645 3480 37.57      
3 A' 2962 2828 100.08      
4 A' 1865 1781 357.39      
5 A' 1624 1550 69.18      
6 A' 1437 1372 3.82      
7 A' 1290 1231 94.33      
8 A' 1062 1014 2.24      
9 A' 565 539 11.37      
10 A" 1063 1015 0.24      
11 A" 655 625 15.63      
12 A" 176 168 209.21      

Unscaled Zero Point Vibrational Energy (zpe) 10066.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 9610.4 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 mPW1PW91/6-31G(2df,p)
ABC
2.47346 0.38154 0.33055

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.192 0.238 0.000
N3 -0.932 -0.565 0.000
H4 -0.463 1.424 0.000
H5 -0.634 -1.524 0.000
H6 -1.913 -0.359 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20551.35431.10802.04232.0646
O21.20552.27142.03612.53783.1623
N31.35432.27142.04321.00501.0021
H41.10802.03612.04322.95302.2978
H52.04232.53781.00502.95301.7308
H62.06463.16231.00212.29781.7308

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.181 C1 N3 H6 121.654
O2 C1 N3 124.982 O2 C1 H4 123.251
N3 C1 H4 111.767 H5 N3 H6 119.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.187      
2 O -0.332      
3 N -0.524      
4 H 0.096      
5 H 0.288      
6 H 0.286      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.694 -0.767 0.000 3.773
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.517 -0.058 0.000
y -0.058 -14.454 0.000
z 0.000 0.000 -18.230
Traceless
 xyz
x -1.175 -0.058 0.000
y -0.058 3.420 0.000
z 0.000 0.000 -2.245
Polar
3z2-r2-4.489
x2-y2-3.063
xy-0.058
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.169 0.286 0.000
y 0.286 3.450 0.000
z 0.000 0.000 1.864


<r2> (average value of r2) Å2
<r2> 40.397
(<r2>)1/2 6.356

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-169.861393
Energy at 298.15K-169.865020
HF Energy-169.861393
Nuclear repulsion energy71.480759
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 mPW1PW91/6-31G(2df,p)
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 3791 3619 45.63      
2 A 3645 3480 37.58      
3 A 2963 2829 99.98      
4 A 1864 1780 357.62      
5 A 1623 1550 69.05      
6 A 1436 1371 3.79      
7 A 1290 1232 94.03      
8 A 1063 1015 0.24      
9 A 1062 1014 2.19      
10 A 654 625 15.66      
11 A 565 539 11.38      
12 A 171 163 209.16      

Unscaled Zero Point Vibrational Energy (zpe) 10063.7 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 9607.9 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 mPW1PW91/6-31G(2df,p)
ABC
2.47448 0.38148 0.33052

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 0.000
O2 1.191 -0.244 -0.000
N3 -1.079 -0.157 -0.000
H4 0.127 1.492 -0.000
H5 -1.176 -1.158 0.000
H6 -1.902 0.414 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20581.35401.10792.04172.0644
O21.20582.27172.03582.53763.1625
N31.35402.27172.04311.00491.0021
H41.10792.03582.04312.95262.2979
H52.04172.53761.00492.95261.7311
H62.06443.16251.00212.29791.7311

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.149 C1 N3 H6 121.653
O2 C1 N3 125.005 O2 C1 H4 123.207
N3 C1 H4 111.789 H5 N3 H6 119.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.187      
2 O -0.332      
3 N -0.524      
4 H 0.096      
5 H 0.288      
6 H 0.286      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.704 0.731 0.000 3.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.096 1.056 -0.000
y 1.056 -14.876 0.000
z -0.000 0.000 -18.230
Traceless
 xyz
x -0.543 1.056 -0.000
y 1.056 2.787 0.000
z -0.000 0.000 -2.244
Polar
3z2-r2-4.488
x2-y2-2.220
xy1.056
xz-0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.266 -0.059 0.000
y -0.059 3.353 0.000
z 0.000 0.000 1.863


<r2> (average value of r2) Å2
<r2> 40.399
(<r2>)1/2 6.356