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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-168.887097
Energy at 298.15K-168.891225
HF Energy-168.887097
Nuclear repulsion energy71.104341
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/SDD
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' 4001 3603 63.51      
2 A' 3846 3463 64.65      
3 A' 3287 2959 79.79      
4 A' 1864 1678 562.04      
5 A' 1801 1622 39.97      
6 A' 1530 1378 29.75      
7 A' 1377 1240 179.30      
8 A' 1164 1048 10.21      
9 A' 603 543 18.18      
10 A" 1163 1047 0.81      
11 A" 710 639 361.64      
12 A" 570 513 158.64      

Unscaled Zero Point Vibrational Energy (zpe) 10957.9 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9866.5 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/SDD
ABC
2.45838 0.37608 0.32618

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 1.207 0.215 0.000
N3 -0.951 -0.550 0.000
H4 -0.405 1.428 0.000
H5 -0.675 -1.506 0.000
H6 -1.918 -0.328 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22501.36101.08302.04392.0603
O21.22502.28972.01772.55003.1722
N31.36102.28972.05190.99480.9925
H41.08302.01772.05192.94602.3179
H52.04392.55000.99482.94601.7127
H62.06033.17220.99252.31791.7127

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.555 C1 N3 H6 121.400
O2 C1 N3 124.519 O2 C1 H4 121.783
N3 C1 H4 113.698 H5 N3 H6 119.045
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.268      
2 O -0.421      
3 N -0.764      
4 H 0.165      
5 H 0.384      
6 H 0.368      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.717 -0.262 0.000 4.725
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.765 -0.421 0.000
y -0.421 -14.407 0.000
z 0.000 0.000 -19.122
Traceless
 xyz
x -3.001 -0.421 0.000
y -0.421 5.037 0.000
z 0.000 0.000 -2.036
Polar
3z2-r2-4.071
x2-y2-5.358
xy-0.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.922 0.187 0.000
y 0.187 2.650 0.000
z 0.000 0.000 1.326


<r2> (average value of r2) Å2
<r2> 41.361
(<r2>)1/2 6.431

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-168.887098
Energy at 298.15K-168.891227
HF Energy-168.887098
Nuclear repulsion energy71.111049
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/SDD
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 4001 3602 63.78      
2 A 3845 3462 64.68      
3 A 3285 2958 79.70      
4 A 1863 1678 562.32      
5 A 1801 1622 39.75      
6 A 1530 1378 30.01      
7 A 1378 1241 178.98      
8 A 1165 1049 9.88      
9 A 1163 1047 0.81      
10 A 712 641 359.45      
11 A 604 543 18.25      
12 A 570 513 160.77      

Unscaled Zero Point Vibrational Energy (zpe) 10958.6 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9867.1 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 HF/SDD
ABC
2.45688 0.37629 0.32632

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.393 0.000
O2 1.200 -0.248 -0.000
N3 -1.087 -0.158 -0.000
H4 0.154 1.477 0.000
H5 -1.184 -1.148 0.001
H6 -1.903 0.407 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22531.36051.08322.04292.0598
O21.22532.28912.01772.54823.1718
N31.36052.28912.05230.99490.9924
H41.08322.01772.05232.94602.3185
H52.04292.54820.99492.94601.7133
H62.05983.17180.99242.31851.7133

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.493 C1 N3 H6 121.400
O2 C1 N3 124.489 O2 C1 H4 121.749
N3 C1 H4 113.762 H5 N3 H6 119.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.268      
2 O -0.421      
3 N -0.764      
4 H 0.165      
5 H 0.384      
6 H 0.368      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.481 1.506 0.005 4.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.321 1.540 -0.007
y 1.540 -14.852 -0.002
z -0.007 -0.002 -19.122
Traceless
 xyz
x -2.335 1.540 -0.007
y 1.540 4.369 -0.002
z -0.007 -0.002 -2.035
Polar
3z2-r2-4.070
x2-y2-4.469
xy1.540
xz-0.007
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.875 -0.303 0.000
y -0.303 2.697 0.000
z 0.000 0.000 1.326


<r2> (average value of r2) Å2
<r2> 41.349
(<r2>)1/2 6.430