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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-169.938780
Energy at 298.15K-169.942451
HF Energy-169.938780
Nuclear repulsion energy71.207191
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 B3LYP/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' 3724 3599 24.86      
2 A' 3589 3468 21.60      
3 A' 2930 2831 130.53      
4 A' 1824 1762 394.00      
5 A' 1652 1596 64.94      
6 A' 1428 1380 6.04      
7 A' 1273 1230 102.41      
8 A' 1064 1028 5.02      
9 A' 569 550 11.61      
10 A" 1041 1006 0.59      
11 A" 657 634 21.78      
12 A" 202 195 263.61      

Unscaled Zero Point Vibrational Energy (zpe) 9975.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9639.2 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 B3LYP/6-311G*
ABC
2.47139 0.37756 0.32752

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.197 0.245 0.000
N3 -0.936 -0.570 0.000
H4 -0.462 1.425 0.000
H5 -0.637 -1.533 0.000
H6 -1.921 -0.367 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20901.36101.10822.05202.0750
O21.20902.28322.03542.55393.1771
N31.36102.28322.05101.00821.0058
H41.10822.03542.05102.96332.3108
H52.05202.55391.00822.96331.7349
H62.07503.17711.00582.31081.7349

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.271 C1 N3 H6 121.775
O2 C1 N3 125.244 O2 C1 H4 122.838
N3 C1 H4 111.918 H5 N3 H6 118.954
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.222      
2 O -0.348      
3 N -0.712      
4 H 0.141      
5 H 0.349      
6 H 0.349      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.814 -0.772 0.000 3.891
CHELPG        
AIM        
ESP -3.812 -0.755 0.000 3.886


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.964 -0.085 0.000
y -0.085 -14.767 0.000
z 0.000 0.000 -18.746
Traceless
 xyz
x -1.207 -0.085 0.000
y -0.085 3.588 0.000
z 0.000 0.000 -2.381
Polar
3z2-r2-4.762
x2-y2-3.197
xy-0.085
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.256 0.268 0.000
y 0.268 3.429 0.000
z 0.000 0.000 1.717


<r2> (average value of r2) Å2
<r2> 40.934
(<r2>)1/2 6.398

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-169.938781
Energy at 298.15K-169.942448
HF Energy-169.938781
Nuclear repulsion energy71.209340
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 B3LYP/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 3725 3599 24.80      
2 A 3589 3468 21.64      
3 A 2931 2832 130.34      
4 A 1823 1762 394.20      
5 A 1652 1596 64.65      
6 A 1428 1380 6.04      
7 A 1274 1231 102.36      
8 A 1064 1028 4.94      
9 A 1041 1006 0.61      
10 A 657 634 22.36      
11 A 569 550 11.63      
12 A 199 192 262.86      

Unscaled Zero Point Vibrational Energy (zpe) 9975.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9638.9 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 B3LYP/6-311G*
ABC
2.47077 0.37763 0.32757

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.164 0.384 -0.000
O2 -1.196 -0.245 -0.000
N3 1.085 -0.156 0.000
H4 -0.136 1.492 0.001
H5 1.188 -1.159 0.001
H6 1.911 0.418 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20911.36081.10812.05182.0751
O21.20912.28292.03532.55353.1771
N31.36082.28292.05111.00821.0058
H41.10812.03532.05112.96342.3117
H52.05182.55351.00822.96341.7345
H62.07513.17711.00582.31171.7345

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.278 C1 N3 H6 121.807
O2 C1 N3 125.224 O2 C1 H4 122.824
N3 C1 H4 111.952 H5 N3 H6 118.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.221      
2 O -0.349      
3 N -0.712      
4 H 0.141      
5 H 0.349      
6 H 0.349      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.812 0.790 -0.000 3.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.529 -1.099 -0.002
y -1.099 -15.200 -0.002
z -0.002 -0.002 -18.746
Traceless
 xyz
x -0.557 -1.099 -0.002
y -1.099 2.938 -0.002
z -0.002 -0.002 -2.382
Polar
3z2-r2-4.763
x2-y2-2.330
xy-1.099
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.322 0.113 -0.000
y 0.113 3.363 0.000
z -0.000 0.000 1.717


<r2> (average value of r2) Å2
<r2> 40.930
(<r2>)1/2 6.398