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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-169.838003
Energy at 298.15K-169.841641
HF Energy-169.838003
Nuclear repulsion energy71.554425
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 B1B95/6-31G(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' 3789 3629 45.00      
2 A' 3642 3488 38.52      
3 A' 2959 2834 99.93      
4 A' 1870 1791 360.15      
5 A' 1619 1550 70.77      
6 A' 1434 1373 3.38      
7 A' 1288 1233 93.87      
8 A' 1059 1014 1.95      
9 A' 561 538 11.40      
10 A" 1061 1016 0.17      
11 A" 652 624 15.61      
12 A" 181 173 206.52      

Unscaled Zero Point Vibrational Energy (zpe) 10057.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9631.6 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 B1B95/6-31G(2df,p)
ABC
2.47786 0.38236 0.33124

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.191 0.238 0.000
N3 -0.932 -0.564 0.000
H4 -0.463 1.422 0.000
H5 -0.633 -1.523 0.000
H6 -1.912 -0.359 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20431.35291.10662.04042.0632
O21.20432.26892.03392.53483.1595
N31.35292.26892.04101.00421.0014
H41.10662.03392.04102.95002.2963
H52.04042.53481.00422.95001.7293
H62.06323.15951.00142.29631.7293

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.167 C1 N3 H6 121.692
O2 C1 N3 124.963 O2 C1 H4 123.259
N3 C1 H4 111.777 H5 N3 H6 119.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.201      
2 O -0.328      
3 N -0.510      
4 H 0.082      
5 H 0.279      
6 H 0.277      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.673 -0.771 0.000 3.753
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.509 -0.044 0.000
y -0.044 -14.481 0.000
z 0.000 0.000 -18.198
Traceless
 xyz
x -1.169 -0.044 0.000
y -0.044 3.373 0.000
z 0.000 0.000 -2.204
Polar
3z2-r2-4.407
x2-y2-3.028
xy-0.044
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.167 0.283 0.000
y 0.283 3.452 0.000
z 0.000 0.000 1.852


<r2> (average value of r2) Å2
<r2> 40.333
(<r2>)1/2 6.351

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-169.838002
Energy at 298.15K-169.841636
HF Energy-169.838002
Nuclear repulsion energy71.552515
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 B1B95/6-31G(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 3788 3628 45.14      
2 A 3642 3488 38.52      
3 A 2961 2836 99.86      
4 A 1869 1790 360.28      
5 A 1618 1550 70.70      
6 A 1433 1373 3.38      
7 A 1288 1234 93.70      
8 A 1061 1016 0.18      
9 A 1058 1014 1.88      
10 A 653 625 16.24      
11 A 561 537 11.37      
12 A 179 171 205.85      

Unscaled Zero Point Vibrational Energy (zpe) 10055.8 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9630.4 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 B1B95/6-31G(2df,p)
ABC
2.47915 0.38227 0.33120

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 -0.000
O2 1.190 -0.244 0.000
N3 -1.078 -0.157 -0.000
H4 0.127 1.490 0.000
H5 -1.175 -1.157 0.000
H6 -1.901 0.413 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20451.35271.10652.03992.0629
O21.20452.26922.03352.53493.1597
N31.35272.26922.04091.00421.0014
H41.10652.03352.04092.94972.2962
H52.03992.53491.00422.94971.7295
H62.06293.15971.00142.29621.7295

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.144 C1 N3 H6 121.686
O2 C1 N3 124.992 O2 C1 H4 123.216
N3 C1 H4 111.792 H5 N3 H6 119.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.201      
2 O -0.328      
3 N -0.510      
4 H 0.082      
5 H 0.279      
6 H 0.277      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.686 0.719 0.000 3.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.082 1.054 -0.001
y 1.054 -14.908 -0.000
z -0.001 -0.000 -18.198
Traceless
 xyz
x -0.529 1.054 -0.001
y 1.054 2.732 -0.000
z -0.001 -0.000 -2.203
Polar
3z2-r2-4.406
x2-y2-2.174
xy1.054
xz-0.001
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.262 -0.059 0.000
y -0.059 3.357 0.000
z 0.000 0.000 1.852


<r2> (average value of r2) Å2
<r2> 40.335
(<r2>)1/2 6.351