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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/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 B2PLYP/6-311G**
 hartrees
Energy at 0K-169.790026
Energy at 298.15K-169.793473
HF Energy-169.619195
Nuclear repulsion energy71.174075
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 B2PLYP/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' 3758 3758 40.40      
2 A' 3616 3616 36.18      
3 A' 2967 2967 117.32      
4 A' 1814 1814 367.96      
5 A' 1630 1630 60.62      
6 A' 1432 1432 5.98      
7 A' 1276 1276 103.32      
8 A' 1058 1058 4.25      
9 A' 567 567 11.66      
10 A" 1055 1055 1.07      
11 A" 650 650 17.19      
12 A" 65 65 235.09      

Unscaled Zero Point Vibrational Energy (zpe) 9943.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9943.0 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 B2PLYP/6-311G**
ABC
2.46092 0.37757 0.32734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.198 0.240 0.000
N3 -0.938 -0.568 0.000
H4 -0.460 1.425 0.000
H5 -0.637 -1.528 0.000
H6 -1.921 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21161.36181.10552.04922.0722
O21.21162.28392.03812.54833.1756
N31.36182.28392.04881.00691.0044
H41.10552.03812.04882.95822.3049
H52.04922.54831.00692.95821.7368
H62.07223.17561.00442.30491.7368

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.037 C1 N3 H6 121.531
O2 C1 N3 125.020 O2 C1 H4 123.124
N3 C1 H4 111.855 H5 N3 H6 119.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.345      
3 N -0.428      
4 H 0.055      
5 H 0.229      
6 H 0.226      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.739 -0.709 0.000 3.805
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.055 -0.114 0.000
y -0.114 -14.870 0.000
z 0.000 0.000 -18.654
Traceless
 xyz
x -1.293 -0.114 0.000
y -0.114 3.485 0.000
z 0.000 0.000 -2.191
Polar
3z2-r2-4.383
x2-y2-3.185
xy-0.114
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.311 0.270 0.000
y 0.270 3.417 0.000
z 0.000 0.000 1.780


<r2> (average value of r2) Å2
<r2> 40.956
(<r2>)1/2 6.400

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/6-311G**
 hartrees
Energy at 0K-169.789009
Energy at 298.15K 
HF Energy-169.618913
Nuclear repulsion energy71.643682
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 B2PLYP/6-311G**
Rotational Constants (cm-1) from geometry optimized at B2PLYP/6-311G**
ABC
2.46092 0.37757 0.32734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.170 0.386 0.002
O2 1.178 -0.250 0.010
N3 -1.085 -0.154 -0.065
H4 0.161 1.490 -0.002
H5 -1.149 -1.143 0.131
H6 -1.862 0.413 0.235

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.19171.36801.10442.02382.0450
O21.19172.26612.01532.49593.1191
N31.36802.26612.06451.01011.0077
H41.10442.01532.06452.94472.3041
H52.02382.49591.01012.94471.7145
H62.04503.11911.00772.30411.7145

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 115.824 C1 N3 H6 118.019
O2 C1 N3 124.433 O2 C1 H4 122.692
N3 C1 H4 112.805 H5 N3 H6 116.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.245      
2 O -0.328      
3 N -0.411      
4 H 0.057      
5 H 0.221      
6 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.335 0.822 0.761 3.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.121 1.051 -1.401
y 1.051 -15.389 -0.123
z -1.401 -0.123 -18.473
Traceless
 xyz
x -1.190 1.051 -1.401
y 1.051 2.908 -0.123
z -1.401 -0.123 -1.718
Polar
3z2-r2-3.436
x2-y2-2.732
xy1.051
xz-1.401
yz-0.123


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.311 0.270 0.000
y 0.270 3.417 0.000
z 0.000 0.000 1.780


<r2> (average value of r2) Å2
<r2> 40.510
(<r2>)1/2 6.365