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All results from a given calculation for CHONH2 (formamide)

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-169.860165
Energy at 298.15K-169.863600
HF Energy-169.860165
Nuclear repulsion energy70.588199
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 BLYP/6-31G(2df,p)
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' 3619 3599 22.79      
2 A' 3480 3461 16.47      
3 A' 2824 2808 115.36      
4 A' 1762 1753 292.87      
5 A' 1567 1559 49.80      
6 A' 1389 1381 4.00      
7 A' 1225 1218 83.39      
8 A' 1012 1007 3.19      
9 A' 543 540 9.23      
10 A" 1007 1001 0.84      
11 A" 637 634 10.83      
12 A" 86 86 184.33      

Unscaled Zero Point Vibrational Energy (zpe) 9575.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9522.4 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 BLYP/6-31G(2df,p)
ABC
2.42274 0.37135 0.32199

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.208 0.245 0.000
N3 -0.944 -0.574 0.000
H4 -0.479 1.433 0.000
H5 -0.645 -1.544 0.000
H6 -1.936 -0.367 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22121.37211.11812.06982.0906
O21.22122.30232.06352.57593.2031
N31.37212.30232.05941.01561.0136
H41.11812.06352.05942.98162.3152
H52.06982.57591.01562.98161.7473
H62.09063.20311.01362.31521.7473

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.440 C1 N3 H6 121.681
O2 C1 N3 125.091 O2 C1 H4 123.738
N3 C1 H4 111.171 H5 N3 H6 118.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.136      
2 O -0.267      
3 N -0.406      
4 H 0.053      
5 H 0.243      
6 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.519 -0.849 0.000 3.620
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.645 0.056 0.000
y 0.056 -14.853 0.000
z 0.000 0.000 -18.298
Traceless
 xyz
x -1.069 0.056 0.000
y 0.056 3.119 0.000
z 0.000 0.000 -2.050
Polar
3z2-r2-4.099
x2-y2-2.792
xy0.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.460 0.334 0.000
y 0.334 3.714 0.000
z 0.000 0.000 1.863


<r2> (average value of r2) Å2
<r2> 41.306
(<r2>)1/2 6.427

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-169.860166
Energy at 298.15K-169.863579
HF Energy-169.860166
Nuclear repulsion energy70.587610
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 BLYP/6-31G(2df,p)
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 3619 3599 22.81      
2 A 3480 3461 16.48      
3 A 2826 2811 115.09      
4 A 1761 1752 292.78      
5 A 1567 1558 49.70      
6 A 1388 1381 3.99      
7 A 1225 1218 83.30      
8 A 1012 1007 3.14      
9 A 1007 1001 0.85      
10 A 637 634 11.06      
11 A 543 540 9.25      
12 A 75 74 184.03      

Unscaled Zero Point Vibrational Energy (zpe) 9570.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9517.6 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 BLYP/6-31G(2df,p)
ABC
2.42206 0.37138 0.32201

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 0.389 -0.000
O2 1.208 -0.246 0.000
N3 -1.093 -0.160 0.000
H4 0.119 1.506 0.000
H5 -1.196 -1.170 -0.000
H6 -1.926 0.418 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22141.37201.11792.06942.0905
O21.22142.30222.06332.57523.2031
N31.37202.30222.05961.01561.0135
H41.11792.06332.05962.98152.3158
H52.06942.57521.01562.98151.7474
H62.09053.20311.01352.31581.7474

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.416 C1 N3 H6 121.683
O2 C1 N3 125.074 O2 C1 H4 123.713
N3 C1 H4 111.213 H5 N3 H6 118.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.136      
2 O -0.267      
3 N -0.406      
4 H 0.053      
5 H 0.243      
6 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.572 0.593 -0.000 3.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.180 1.043 0.000
y 1.043 -15.317 0.000
z 0.000 0.000 -18.298
Traceless
 xyz
x -0.372 1.043 0.000
y 1.043 2.422 0.000
z 0.000 0.000 -2.050
Polar
3z2-r2-4.100
x2-y2-1.863
xy1.043
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.586 -0.036 0.000
y -0.036 3.587 0.000
z 0.000 0.000 1.863


<r2> (average value of r2) Å2
<r2> 41.304
(<r2>)1/2 6.427