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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-169.744223
Energy at 298.15K-169.747927
HF Energy-169.744223
Nuclear repulsion energy71.435370
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 PBE1PBE/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' 3773 3616 31.89      
2 A' 3634 3483 26.94      
3 A' 2962 2839 125.15      
4 A' 1861 1784 411.69      
5 A' 1659 1590 72.46      
6 A' 1433 1374 5.11      
7 A' 1294 1241 99.68      
8 A' 1075 1030 3.35      
9 A' 570 547 11.85      
10 A" 1049 1006 0.57      
11 A" 663 636 22.65      
12 A" 218 209 270.77      

Unscaled Zero Point Vibrational Energy (zpe) 10095.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9676.4 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 PBE1PBE/6-311G*
ABC
2.48211 0.38045 0.32988

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.193 0.241 0.000
N3 -0.933 -0.566 0.000
H4 -0.459 1.425 0.000
H5 -0.635 -1.527 0.000
H6 -1.916 -0.361 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20571.35481.10832.04392.0678
O21.20572.27452.03202.54313.1670
N31.35482.27452.04661.00631.0038
H41.10832.03202.04662.95702.3053
H52.04392.54311.00632.95701.7322
H62.06783.16701.00382.30531.7322

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.185 C1 N3 H6 121.790
O2 C1 N3 125.227 O2 C1 H4 122.778
N3 C1 H4 111.995 H5 N3 H6 119.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.229      
2 O -0.360      
3 N -0.749      
4 H 0.153      
5 H 0.363      
6 H 0.364      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.850 -0.777 0.000 3.927
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.809 -0.088 0.000
y -0.088 -14.609 0.000
z 0.000 0.000 -18.702
Traceless
 xyz
x -1.153 -0.088 0.000
y -0.088 3.646 0.000
z 0.000 0.000 -2.493
Polar
3z2-r2-4.986
x2-y2-3.199
xy-0.088
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.184 0.257 0.000
y 0.257 3.351 0.000
z 0.000 0.000 1.716


<r2> (average value of r2) Å2
<r2> 40.651
(<r2>)1/2 6.376

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-169.744222
Energy at 298.15K-169.747922
HF Energy-169.744222
Nuclear repulsion energy71.435476
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 PBE1PBE/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 3773 3617 31.91      
2 A 3634 3483 26.96      
3 A 2963 2840 125.07      
4 A 1860 1783 411.77      
5 A 1659 1590 72.31      
6 A 1433 1373 5.11      
7 A 1295 1241 99.60      
8 A 1075 1030 3.32      
9 A 1049 1006 0.58      
10 A 664 636 23.10      
11 A 570 547 11.86      
12 A 216 207 270.20      

Unscaled Zero Point Vibrational Energy (zpe) 10094.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9675.6 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 PBE1PBE/6-311G*
ABC
2.48199 0.38046 0.32989

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.383 -0.000
O2 1.192 -0.244 -0.000
N3 -1.080 -0.156 -0.000
H4 0.135 1.491 0.000
H5 -1.181 -1.157 0.000
H6 -1.905 0.416 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20581.35461.10832.04372.0678
O21.20582.27452.03192.54283.1670
N31.35462.27452.04671.00631.0038
H41.10832.03192.04672.95702.3057
H52.04372.54281.00632.95701.7322
H62.06783.16701.00382.30571.7322

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.169 C1 N3 H6 121.802
O2 C1 N3 125.224 O2 C1 H4 122.760
N3 C1 H4 112.016 H5 N3 H6 119.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.229      
2 O -0.361      
3 N -0.748      
4 H 0.153      
5 H 0.363      
6 H 0.364      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.848 0.790 0.001 3.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.383 1.090 -0.000
y 1.090 -15.035 -0.001
z -0.000 -0.001 -18.702
Traceless
 xyz
x -0.515 1.090 -0.000
y 1.090 3.008 -0.001
z -0.000 -0.001 -2.493
Polar
3z2-r2-4.986
x2-y2-2.349
xy1.090
xz-0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.242 -0.122 0.000
y -0.122 3.293 0.000
z 0.000 0.000 1.715


<r2> (average value of r2) Å2
<r2> 40.650
(<r2>)1/2 6.376