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All results from a given calculation for CHONH2 (formamide)

using model chemistry: LSDA/6-311G**

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 LSDA/6-311G**
 hartrees
Energy at 0K-169.070063
Energy at 298.15K-169.073874
HF Energy-169.070063
Nuclear repulsion energy71.329088
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 LSDA/6-311G**
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' 3633 3588 42.36      
2 A' 3490 3447 27.05      
3 A' 2826 2791 119.09      
4 A' 1822 1799 342.15      
5 A' 1543 1524 90.14      
6 A' 1361 1344 3.33      
7 A' 1260 1244 62.52      
8 A' 1025 1012 0.34      
9 A' 546 540 11.61      
10 A" 1004 992 1.67      
11 A" 661 653 24.32      
12 A" 327 323 218.60      

Unscaled Zero Point Vibrational Energy (zpe) 9748.4 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 9628.5 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 LSDA/6-311G**
ABC
2.44479 0.38197 0.33036

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.195 0.230 0.000
N3 -0.934 -0.557 0.000
H4 -0.463 1.437 0.000
H5 -0.625 -1.527 0.000
H6 -1.927 -0.345 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20901.34941.12092.04182.0720
O21.20902.26982.05092.52973.1742
N31.34942.26982.04911.01831.0152
H41.12092.05092.04912.96882.3060
H52.04182.52971.01832.96881.7588
H62.07203.17421.01522.30601.7588

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.495 C1 N3 H6 121.750
O2 C1 N3 124.953 O2 C1 H4 123.293
N3 C1 H4 111.754 H5 N3 H6 119.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.178      
2 O -0.312      
3 N -0.435      
4 H 0.076      
5 H 0.247      
6 H 0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.775 -0.845 0.000 3.868
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.841 0.014 0.000
y 0.014 -14.881 0.000
z 0.000 0.000 -18.783
Traceless
 xyz
x -1.009 0.014 0.000
y 0.014 3.431 0.000
z 0.000 0.000 -2.422
Polar
3z2-r2-4.844
x2-y2-2.960
xy0.014
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.488 0.253 0.000
y 0.253 3.709 0.000
z 0.000 0.000 1.830


<r2> (average value of r2) Å2
<r2> 40.724
(<r2>)1/2 6.381

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-169.070063
Energy at 298.15K-169.073871
HF Energy-169.070063
Nuclear repulsion energy71.331119
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 LSDA/6-311G**
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 3633 3589 42.39      
2 A 3490 3447 27.07      
3 A 2827 2792 118.96      
4 A 1821 1799 342.06      
5 A 1543 1524 90.11      
6 A 1360 1344 3.32      
7 A 1260 1245 62.37      
8 A 1025 1012 0.34      
9 A 1004 992 1.68      
10 A 662 654 24.69      
11 A 546 540 11.63      
12 A 325 321 218.10      

Unscaled Zero Point Vibrational Energy (zpe) 9748.2 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 9628.3 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 LSDA/6-311G**
ABC
2.44427 0.38204 0.33040

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.158 0.385 0.000
O2 1.192 -0.243 -0.000
N3 -1.076 -0.159 -0.000
H4 0.119 1.505 0.000
H5 -1.159 -1.174 0.000
H6 -1.913 0.415 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20911.34931.12082.04132.0720
O21.20912.26972.05062.52893.1741
N31.34932.26972.04931.01831.0151
H41.12082.05062.04932.96872.3066
H52.04132.52891.01832.96871.7590
H62.07203.17411.01512.30661.7590

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.461 C1 N3 H6 121.762
O2 C1 N3 124.939 O2 C1 H4 123.270
N3 C1 H4 111.791 H5 N3 H6 119.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.178      
2 O -0.312      
3 N -0.435      
4 H 0.076      
5 H 0.247      
6 H 0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.812 0.658 0.001 3.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.402 1.053 -0.001
y 1.053 -15.319 -0.001
z -0.001 -0.001 -18.783
Traceless
 xyz
x -0.351 1.053 -0.001
y 1.053 2.773 -0.001
z -0.001 -0.001 -2.422
Polar
3z2-r2-4.844
x2-y2-2.083
xy1.053
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.553 -0.095 0.000
y -0.095 3.643 0.000
z 0.000 0.000 1.830


<r2> (average value of r2) Å2
<r2> 40.719
(<r2>)1/2 6.381