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All results from a given calculation for CHONH2 (formamide)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-169.886946
Energy at 298.15K-169.890692
HF Energy-169.886946
Nuclear repulsion energy71.411084
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 wB97X-D/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' 3771 3607 43.73      
2 A' 3631 3473 37.82      
3 A' 2957 2828 112.79      
4 A' 1858 1777 412.90      
5 A' 1630 1559 76.37      
6 A' 1439 1377 6.12      
7 A' 1286 1230 107.53      
8 A' 1070 1024 3.53      
9 A' 575 550 12.56      
10 A" 1050 1004 0.48      
11 A" 653 624 22.54      
12 A" 246 236 239.87      

Unscaled Zero Point Vibrational Energy (zpe) 10083.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9644.4 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 wB97X-D/6-311G**
ABC
2.46727 0.38075 0.32985

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.192 0.245 0.000
N3 -0.933 -0.570 0.000
H4 -0.461 1.424 0.000
H5 -0.630 -1.530 0.000
H6 -1.917 -0.367 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20481.35861.10712.04692.0711
O21.20482.27622.03092.54373.1687
N31.35862.27622.04911.00691.0043
H41.10712.03092.04912.95902.3081
H52.04692.54371.00692.95901.7345
H62.07113.16871.00432.30811.7345

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.092 C1 N3 H6 121.728
O2 C1 N3 125.133 O2 C1 H4 122.856
N3 C1 H4 112.010 H5 N3 H6 119.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.265      
2 O -0.358      
3 N -0.457      
4 H 0.065      
5 H 0.245      
6 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.851 -0.711 0.000 3.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.937 -0.146 0.000
y -0.146 -14.571 0.000
z 0.000 0.000 -18.510
Traceless
 xyz
x -1.397 -0.146 0.000
y -0.146 3.653 0.000
z 0.000 0.000 -2.256
Polar
3z2-r2-4.512
x2-y2-3.366
xy-0.146
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.180 0.245 0.000
y 0.245 3.340 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 40.631
(<r2>)1/2 6.374

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-169.886909
Energy at 298.15K-169.890651
HF Energy-169.886909
Nuclear repulsion energy71.406984
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 wB97X-D/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 3772 3608 44.05      
2 A 3631 3473 37.73      
3 A 2961 2832 113.77      
4 A 1856 1776 413.95      
5 A 1631 1560 76.35      
6 A 1426 1364 4.93      
7 A 1286 1230 107.59      
8 A 1070 1023 3.68      
9 A 1052 1007 0.47      
10 A 649 620 19.19      
11 A 575 550 12.53      
12 A 244 234 243.29      

Unscaled Zero Point Vibrational Energy (zpe) 10075.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9637.6 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 wB97X-D/6-311G**
ABC
2.46825 0.38064 0.32978

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.388 -0.001
O2 1.189 -0.247 0.005
N3 -1.080 -0.157 -0.027
H4 0.142 1.492 0.003
H5 -1.166 -1.157 0.053
H6 -1.899 0.411 0.099

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20731.35691.10442.03842.0633
O21.20732.27092.02992.52513.1582
N31.35692.27092.05331.00691.0043
H41.10442.02992.05332.95552.3117
H52.03842.52511.00692.95551.7315
H62.06333.15821.00432.31171.7315

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.410 C1 N3 H6 121.092
O2 C1 N3 124.556 O2 C1 H4 122.770
N3 C1 H4 112.671 H5 N3 H6 118.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.265      
2 O -0.358      
3 N -0.456      
4 H 0.065      
5 H 0.245      
6 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.823 0.856 0.000 3.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.528 1.112 0.001
y 1.112 -14.981 -0.001
z 0.001 -0.001 -18.510
Traceless
 xyz
x -0.783 1.112 0.001
y 1.112 3.038 -0.001
z 0.001 -0.001 -2.256
Polar
3z2-r2-4.511
x2-y2-2.547
xy1.112
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.228 -0.133 0.000
y -0.133 3.293 0.000
z 0.000 0.000 1.790


<r2> (average value of r2) Å2
<r2> 40.636
(<r2>)1/2 6.375