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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/3-21G

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/3-21G
 hartrees
Energy at 0K-168.731688
Energy at 298.15K-168.735689
HF Energy-168.620810
Nuclear repulsion energy70.282628
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/3-21G
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' 3679 3679 29.18      
2 A' 3544 3544 30.18      
3 A' 2986 2986 114.98      
4 A' 1744 1744 257.85      
5 A' 1686 1686 27.91      
6 A' 1458 1458 11.58      
7 A' 1274 1274 100.61      
8 A' 1066 1066 6.68      
9 A' 569 569 9.95      
10 A" 1089 1089 0.01      
11 A" 671 671 121.11      
12 A" 481 481 260.98      

Unscaled Zero Point Vibrational Energy (zpe) 10122.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10122.5 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/3-21G
ABC
2.43749 0.36634 0.31847

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 1.224 0.226 0.000
N3 -0.959 -0.557 0.000
H4 -0.457 1.423 0.000
H5 -0.675 -1.529 0.000
H6 -1.945 -0.334 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23961.37021.10082.06372.0869
O21.23962.31982.06342.58603.2186
N31.37022.31982.04251.01291.0106
H41.10082.06342.04252.95982.3028
H52.06372.58601.01292.95981.7438
H62.08693.21861.01062.30281.7438

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.239 C1 N3 H6 121.729
O2 C1 N3 125.393 O2 C1 H4 123.576
N3 C1 H4 111.031 H5 N3 H6 119.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.476      
3 N -0.753      
4 H 0.154      
5 H 0.324      
6 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.703 -0.761 0.000 3.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.803 -0.003 0.000
y -0.003 -14.731 0.000
z 0.000 0.000 -18.363
Traceless
 xyz
x -1.256 -0.003 0.000
y -0.003 3.352 0.000
z 0.000 0.000 -2.096
Polar
3z2-r2-4.192
x2-y2-3.072
xy-0.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.824 0.241 0.000
y 0.241 2.865 0.000
z 0.000 0.000 0.924


<r2> (average value of r2) Å2
<r2> 41.596
(<r2>)1/2 6.449

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-168.731688
Energy at 298.15K-168.735690
HF Energy-168.620811
Nuclear repulsion energy70.285535
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/3-21G
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 3679 3679 29.21      
2 A 3544 3544 30.17      
3 A 2985 2985 114.92      
4 A 1743 1743 258.20      
5 A 1686 1686 27.56      
6 A 1458 1458 11.64      
7 A 1275 1275 100.47      
8 A 1090 1090 0.01      
9 A 1066 1066 6.59      
10 A 671 671 121.04      
11 A 569 569 9.99      
12 A 481 481 261.01      

Unscaled Zero Point Vibrational Energy (zpe) 10123.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10123.4 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 B2PLYP/3-21G
ABC
2.43674 0.36643 0.31853

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.156 0.392 -0.000
O2 -1.221 -0.243 -0.000
N3 1.097 -0.162 0.000
H4 -0.102 1.491 0.001
H5 1.192 -1.171 0.000
H6 1.931 0.409 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23971.36991.10092.06342.0869
O21.23972.31952.06352.58523.2185
N31.36992.31952.04271.01291.0105
H41.10092.06352.04272.95992.3035
H52.06342.58521.01292.95991.7437
H62.08693.21851.01052.30351.7437

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.222 C1 N3 H6 121.754
O2 C1 N3 125.374 O2 C1 H4 123.565
N3 C1 H4 111.060 H5 N3 H6 119.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.476      
3 N -0.753      
4 H 0.154      
5 H 0.324      
6 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.722 0.663 -0.001 3.781
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.383 -1.055 -0.002
y -1.055 -15.149 -0.001
z -0.002 -0.001 -18.362
Traceless
 xyz
x -0.628 -1.055 -0.002
y -1.055 2.724 -0.001
z -0.002 -0.001 -2.096
Polar
3z2-r2-4.192
x2-y2-2.234
xy-1.055
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.858 0.155 -0.000
y 0.155 2.831 0.000
z -0.000 0.000 0.925


<r2> (average value of r2) Å2
<r2> 41.591
(<r2>)1/2 6.449