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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
 hartrees
Energy at 0K-169.871776
Energy at 298.15K-169.875779
HF Energy-169.871776
Nuclear repulsion energy69.961791
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/LANL2DZ
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' 3751 3605 33.42      
2 A' 3597 3457 37.09      
3 A' 3029 2912 95.14      
4 A' 1713 1647 399.11      
5 A' 1644 1580 30.81      
6 A' 1417 1362 20.88      
7 A' 1275 1225 105.85      
8 A' 1056 1015 3.85      
9 A' 550 529 10.67      
10 A" 1035 995 3.97      
11 A" 667 641 194.05      
12 A" 534 513 211.41      

Unscaled Zero Point Vibrational Energy (zpe) 10133.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9740.0 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/LANL2DZ
ABC
2.37705 0.36479 0.31625

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.429 0.000
O2 1.230 0.209 0.000
N3 -0.968 -0.550 0.000
H4 -0.426 1.447 0.000
H5 -0.688 -1.524 0.000
H6 -1.952 -0.319 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24951.37651.10412.07062.0900
O21.24952.32522.06792.58543.2254
N31.37652.32522.06971.01311.0111
H41.10412.06792.06972.98302.3337
H52.07062.58541.01312.98301.7464
H62.09003.22541.01112.33371.7464

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.326 C1 N3 H6 121.423
O2 C1 N3 124.543 O2 C1 H4 122.827
N3 C1 H4 112.630 H5 N3 H6 119.251
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.024      
2 O -0.279      
3 N -0.566      
4 H 0.170      
5 H 0.334      
6 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.411 -0.560 0.000 4.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.735 -0.143 0.000
y -0.143 -14.434 0.000
z 0.000 0.000 -18.993
Traceless
 xyz
x -2.021 -0.143 0.000
y -0.143 4.430 0.000
z 0.000 0.000 -2.409
Polar
3z2-r2-4.817
x2-y2-4.301
xy-0.143
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.352 0.338 0.000
y 0.338 3.035 0.000
z 0.000 0.000 1.395


<r2> (average value of r2) Å2
<r2> 42.075
(<r2>)1/2 6.487

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-169.871777
Energy at 298.15K-169.875779
HF Energy-169.871777
Nuclear repulsion energy69.961393
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/LANL2DZ
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 3751 3605 33.42      
2 A 3596 3457 37.12      
3 A 3029 2912 95.10      
4 A 1713 1647 399.23      
5 A 1644 1580 30.58      
6 A 1416 1361 20.98      
7 A 1275 1225 105.69      
8 A 1056 1015 3.79      
9 A 1036 996 4.02      
10 A 668 642 194.57      
11 A 550 529 10.69      
12 A 532 511 210.64      

Unscaled Zero Point Vibrational Energy (zpe) 10132.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9739.3 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 B3LYP/LANL2DZ
ABC
2.37701 0.36479 0.31626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.155 0.400 -0.000
O2 -1.223 -0.249 -0.000
N3 1.101 -0.164 0.000
H4 -0.125 1.504 0.000
H5 1.191 -1.173 0.000
H6 1.936 0.407 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24961.37641.10422.07032.0903
O21.24962.32522.06792.58503.2256
N31.37642.32522.06981.01321.0111
H41.10422.06792.06982.98302.3345
H52.07032.58501.01322.98301.7462
H62.09033.22561.01112.33451.7462

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.307 C1 N3 H6 121.459
O2 C1 N3 124.542 O2 C1 H4 122.810
N3 C1 H4 112.649 H5 N3 H6 119.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.024      
2 O -0.279      
3 N -0.565      
4 H 0.170      
5 H 0.334      
6 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.317 1.069 -0.000 4.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.270 -1.342 -0.002
y -1.342 -14.899 -0.001
z -0.002 -0.001 -18.993
Traceless
 xyz
x -1.324 -1.342 -0.002
y -1.342 3.733 -0.001
z -0.002 -0.001 -2.409
Polar
3z2-r2-4.818
x2-y2-3.371
xy-1.342
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.408 0.193 0.000
y 0.193 2.979 -0.000
z 0.000 -0.000 1.395


<r2> (average value of r2) Å2
<r2> 42.074
(<r2>)1/2 6.486