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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-169.852044
Energy at 298.15K-169.855726
HF Energy-169.852044
Nuclear repulsion energy71.298435
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**
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' 3796 3612 47.01      
2 A' 3648 3471 37.86      
3 A' 2985 2841 107.80      
4 A' 1870 1779 370.53      
5 A' 1633 1554 76.06      
6 A' 1440 1370 4.83      
7 A' 1296 1233 94.33      
8 A' 1067 1015 2.27      
9 A' 566 539 11.92      
10 A" 1057 1006 0.13      
11 A" 656 624 23.28      
12 A" 209 199 260.86      

Unscaled Zero Point Vibrational Energy (zpe) 10111.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9620.9 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**
ABC
2.46126 0.37968 0.32894

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.197 0.231 0.000
N3 -0.938 -0.560 0.000
H4 -0.453 1.428 0.000
H5 -0.640 -1.521 0.000
H6 -1.920 -0.349 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21191.35551.10702.04252.0677
O21.21192.27742.03872.53923.1709
N31.35552.27742.04681.00651.0041
H41.10702.03872.04682.95572.3050
H52.04252.53921.00652.95571.7353
H62.06773.17091.00412.30501.7353

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.972 C1 N3 H6 121.690
O2 C1 N3 124.922 O2 C1 H4 123.022
N3 C1 H4 112.056 H5 N3 H6 119.338
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.402      
2 O -0.469      
3 N -0.622      
4 H 0.092      
5 H 0.303      
6 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.803 -0.746 0.000 3.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.608 -0.052 0.000
y -0.052 -14.445 0.000
z 0.000 0.000 -18.344
Traceless
 xyz
x -1.214 -0.052 0.000
y -0.052 3.531 0.000
z 0.000 0.000 -2.317
Polar
3z2-r2-4.634
x2-y2-3.163
xy-0.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.104 0.267 0.000
y 0.267 3.233 0.000
z 0.000 0.000 1.474


<r2> (average value of r2) Å2
<r2> 40.574
(<r2>)1/2 6.370

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-169.852037
Energy at 298.15K-169.855712
HF Energy-169.852037
Nuclear repulsion energy71.298226
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**
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 3796 3612 47.11      
2 A 3647 3470 37.85      
3 A 2986 2841 107.69      
4 A 1869 1778 370.42      
5 A 1632 1553 76.01      
6 A 1439 1369 4.75      
7 A 1296 1233 94.28      
8 A 1067 1015 2.26      
9 A 1058 1006 0.13      
10 A 656 624 23.56      
11 A 566 539 11.95      
12 A 205 195 260.58      

Unscaled Zero Point Vibrational Energy (zpe) 10108.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9618.0 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 mPW1PW91/6-31G**
ABC
2.46055 0.37972 0.32896

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.387 0.000
O2 1.195 -0.245 -0.000
N3 -1.081 -0.158 -0.000
H4 0.129 1.493 0.000
H5 -1.172 -1.161 0.001
H6 -1.908 0.412 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21201.35541.10692.04192.0678
O21.21202.27732.03852.53823.1710
N31.35542.27732.04721.00651.0041
H41.10692.03852.04722.95562.3058
H52.04192.53821.00652.95561.7357
H62.06783.17101.00412.30581.7357

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.920 C1 N3 H6 121.708
O2 C1 N3 124.908 O2 C1 H4 122.998
N3 C1 H4 112.095 H5 N3 H6 119.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.402      
2 O -0.469      
3 N -0.622      
4 H 0.092      
5 H 0.303      
6 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.799 0.768 0.004 3.876
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.183 1.081 -0.006
y 1.081 -14.871 -0.002
z -0.006 -0.002 -18.344
Traceless
 xyz
x -0.575 1.081 -0.006
y 1.081 2.892 -0.002
z -0.006 -0.002 -2.317
Polar
3z2-r2-4.634
x2-y2-2.312
xy1.081
xz-0.006
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.165 -0.119 0.000
y -0.119 3.172 0.000
z 0.000 0.000 1.474


<r2> (average value of r2) Å2
<r2> 40.572
(<r2>)1/2 6.370