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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-167.984900
Energy at 298.15K-167.989034
HF Energy-167.984900
Nuclear repulsion energy71.483855
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/3-21G*
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' 3900 3520 57.06      
2 A' 3772 3404 50.32      
3 A' 3203 2891 91.34      
4 A' 1913 1726 367.99      
5 A' 1806 1630 72.32      
6 A' 1572 1419 16.48      
7 A' 1358 1226 164.95      
8 A' 1155 1043 14.18      
9 A' 620 560 16.24      
10 A" 1209 1091 7.23      
11 A" 715 645 296.04      
12 A" 548 495 186.71      

Unscaled Zero Point Vibrational Energy (zpe) 10885.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9825.4 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 HF/3-21G*
ABC
2.51627 0.37891 0.32932

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.198 0.233 0.000
N3 -0.940 -0.558 0.000
H4 -0.437 1.407 0.000
H5 -0.655 -1.515 0.000
H6 -1.913 -0.350 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21201.35361.08342.03882.0608
O21.21202.28002.01302.54783.1655
N31.35362.28002.02880.99800.9951
H41.08342.01302.02882.93022.2952
H52.03882.54780.99802.93021.7141
H62.06083.16550.99512.29521.7141

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.449 C1 N3 H6 121.912
O2 C1 N3 125.315 O2 C1 H4 122.448
N3 C1 H4 112.237 H5 N3 H6 118.638
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.618      
2 O -0.605      
3 N -0.922      
4 H 0.190      
5 H 0.364      
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
  -4.085 -0.451 0.000 4.110
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.684 -0.338 0.000
y -0.338 -14.423 0.000
z 0.000 0.000 -18.344
Traceless
 xyz
x -2.300 -0.338 0.000
y -0.338 4.091 0.000
z 0.000 0.000 -1.790
Polar
3z2-r2-3.581
x2-y2-4.261
xy-0.338
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.462 0.148 0.000
y 0.148 2.505 0.000
z 0.000 0.000 0.874


<r2> (average value of r2) Å2
<r2> 40.714
(<r2>)1/2 6.381

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-167.984900
Energy at 298.15K-167.989034
HF Energy-167.984900
Nuclear repulsion energy71.487748
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/3-21G*
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 3900 3521 57.11      
2 A 3772 3405 50.39      
3 A 3202 2890 91.32      
4 A 1912 1726 368.97      
5 A 1807 1631 71.58      
6 A 1572 1419 16.68      
7 A 1359 1227 164.97      
8 A 1210 1092 7.22      
9 A 1156 1043 13.72      
10 A 716 646 297.59      
11 A 620 560 16.27      
12 A 548 495 185.05      

Unscaled Zero Point Vibrational Energy (zpe) 10886.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9826.3 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/3-21G*
ABC
2.51637 0.37898 0.32938

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.159 0.384 0.000
O2 1.196 -0.243 -0.000
N3 -1.082 -0.156 -0.000
H4 0.135 1.468 0.000
H5 -1.185 -1.148 0.001
H6 -1.902 0.408 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21231.35311.08352.03832.0607
O21.21232.27972.01302.54733.1656
N31.35312.27972.02880.99800.9951
H41.08352.01302.02882.93012.2958
H52.03832.54730.99802.93011.7137
H62.06073.16560.99512.29581.7137

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.444 C1 N3 H6 121.957
O2 C1 N3 125.312 O2 C1 H4 122.424
N3 C1 H4 112.264 H5 N3 H6 118.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.618      
2 O -0.605      
3 N -0.922      
4 H 0.190      
5 H 0.364      
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
  -3.951 1.147 0.003 4.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.296 1.269 -0.003
y 1.269 -14.809 -0.003
z -0.003 -0.003 -18.343
Traceless
 xyz
x -1.720 1.269 -0.003
y 1.269 3.510 -0.003
z -0.003 -0.003 -1.791
Polar
3z2-r2-3.581
x2-y2-3.487
xy1.269
xz-0.003
yz-0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.427 -0.234 -0.000
y -0.234 2.541 -0.000
z -0.000 -0.000 0.874


<r2> (average value of r2) Å2
<r2> 40.708
(<r2>)1/2 6.380