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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-32.616968
Energy at 298.15K 
HF Energy-32.616968
Nuclear repulsion energy40.380073
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 HF/CEP-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' 3985 3579 62.92      
2 A' 3840 3448 59.46      
3 A' 3242 2911 120.15      
4 A' 1971 1770 633.90      
5 A' 1768 1588 71.42      
6 A' 1531 1375 8.47      
7 A' 1353 1215 172.75      
8 A' 1132 1016 8.90      
9 A' 600 538 15.48      
10 A" 1161 1042 0.00      
11 A" 654 587 25.42      
12 A" 184i 166i 348.73      

Unscaled Zero Point Vibrational Energy (zpe) 10525.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 9452.0 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 HF/CEP-31G*
ABC
2.47115 0.37965 0.32909

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 1.191 0.244 0.000
N3 -0.934 -0.573 0.000
H4 -0.447 1.423 0.000
H5 -0.634 -1.528 0.000
H6 -1.911 -0.368 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20451.36411.09732.04922.0677
O21.20452.27742.01852.54383.1626
N31.36412.27742.05471.00100.9982
H41.09732.01852.05472.95682.3136
H52.04922.54381.00102.95681.7254
H62.06773.16260.99822.31361.7254

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.297 C1 N3 H6 121.389
O2 C1 N3 124.788 O2 C1 H4 122.476
N3 C1 H4 112.736 H5 N3 H6 119.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.087      
2 O -0.256      
3 N -0.532      
4 H 0.142      
5 H 0.378      
6 H 0.355      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.318 -0.492 0.000 4.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.594 -0.416 0.000
y -0.416 -14.276 0.000
z 0.000 0.000 -18.809
Traceless
 xyz
x -2.052 -0.416 0.000
y -0.416 4.425 0.000
z 0.000 0.000 -2.374
Polar
3z2-r2-4.747
x2-y2-4.318
xy-0.416
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.789 0.216 0.000
y 0.216 2.838 0.000
z 0.000 0.000 1.701


<r2> (average value of r2) Å2
<r2> 35.098
(<r2>)1/2 5.924

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-32.617030
Energy at 298.15K-32.620829
HF Energy-32.617030
Nuclear repulsion energy40.370161
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 HF/CEP-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 3970 3565 54.65      
2 A 3830 3439 51.60      
3 A 3244 2913 119.33      
4 A 1975 1774 610.38      
5 A 1774 1593 66.56      
6 A 1532 1376 7.98      
7 A 1355 1216 161.33      
8 A 1164 1045 2.47      
9 A 1134 1019 9.95      
10 A 646 580 47.15      
11 A 598 537 16.23      
12 A 266 239 352.23      

Unscaled Zero Point Vibrational Energy (zpe) 10743.4 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 9647.5 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 HF/CEP-31G*
ABC
2.45776 0.37925 0.32919

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.167 0.387 0.000
O2 1.190 -0.249 0.007
N3 -1.088 -0.155 -0.042
H4 0.157 1.484 0.003
H5 -1.176 -1.145 0.087
H6 -1.885 0.416 0.148

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20391.36821.09722.03912.0580
O21.20392.28052.01722.53143.1494
N31.36822.28052.05881.00170.9991
H41.09722.01722.05882.94852.3086
H52.03912.53141.00172.94851.7158
H62.05803.14940.99912.30861.7158

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 117.908 C1 N3 H6 119.959
O2 C1 N3 124.787 O2 C1 H4 122.407
N3 C1 H4 112.788 H5 N3 H6 118.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.082      
2 O -0.253      
3 N -0.526      
4 H 0.143      
5 H 0.371      
6 H 0.347      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.022 1.268 0.600 4.260
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.464 1.266 -1.095
y 1.266 -14.708 -0.117
z -1.095 -0.117 -18.739
Traceless
 xyz
x -1.740 1.266 -1.095
y 1.266 3.893 -0.117
z -1.095 -0.117 -2.153
Polar
3z2-r2-4.306
x2-y2-3.756
xy1.266
xz-1.095
yz-0.117


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.792 -0.215 0.005
y -0.215 2.843 0.016
z 0.005 0.016 1.718


<r2> (average value of r2) Å2
<r2> 35.112
(<r2>)1/2 5.926