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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-169.946265
Energy at 298.15K-169.949965
HF Energy-169.946265
Nuclear repulsion energy71.207325
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/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' 3720 3597 35.40      
2 A' 3583 3464 28.79      
3 A' 2921 2824 120.46      
4 A' 1818 1758 384.50      
5 A' 1620 1567 66.91      
6 A' 1423 1375 6.11      
7 A' 1267 1225 102.60      
8 A' 1055 1020 4.13      
9 A' 568 549 11.81      
10 A" 1048 1014 0.71      
11 A" 651 630 19.97      
12 A" 221 213 227.57      

Unscaled Zero Point Vibrational Energy (zpe) 9947.2 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9617.0 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/6-311G**
ABC
2.46384 0.37797 0.32770

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.196 0.243 0.000
N3 -0.936 -0.570 0.000
H4 -0.463 1.425 0.000
H5 -0.635 -1.532 0.000
H6 -1.921 -0.363 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20921.36131.10802.05132.0736
O21.20922.28222.03722.55033.1755
N31.36132.28222.05051.00851.0060
H41.10802.03722.05052.96252.3075
H52.05132.55031.00852.96251.7379
H62.07363.17551.00602.30751.7379

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.155 C1 N3 H6 121.596
O2 C1 N3 125.104 O2 C1 H4 123.024
N3 C1 H4 111.872 H5 N3 H6 119.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.347      
3 N -0.420      
4 H 0.054      
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
  -3.778 -0.739 0.000 3.850
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.048 -0.098 0.000
y -0.098 -14.818 0.000
z 0.000 0.000 -18.598
Traceless
 xyz
x -1.339 -0.098 0.000
y -0.098 3.505 0.000
z 0.000 0.000 -2.165
Polar
3z2-r2-4.330
x2-y2-3.229
xy-0.098
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.305 0.269 0.000
y 0.269 3.479 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 40.913
(<r2>)1/2 6.396

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-169.946266
Energy at 298.15K-169.949960
HF Energy-169.946266
Nuclear repulsion energy71.207309
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/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 3721 3597 35.47      
2 A 3583 3464 28.78      
3 A 2922 2825 120.33      
4 A 1817 1757 384.45      
5 A 1620 1566 66.83      
6 A 1422 1375 6.11      
7 A 1267 1225 102.49      
8 A 1055 1020 4.11      
9 A 1049 1014 0.72      
10 A 652 630 20.35      
11 A 568 549 11.82      
12 A 216 209 227.08      

Unscaled Zero Point Vibrational Energy (zpe) 9945.9 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9615.7 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/6-311G**
ABC
2.46337 0.37800 0.32771

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.164 0.385 0.000
O2 1.196 -0.245 -0.000
N3 -1.085 -0.157 -0.000
H4 0.133 1.493 0.000
H5 -1.184 -1.161 0.000
H6 -1.909 0.419 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20931.36121.10792.05092.0736
O21.20932.28222.03712.54963.1755
N31.36122.28222.05071.00851.0059
H41.10792.03712.05072.96242.3079
H52.05092.54961.00852.96241.7382
H62.07363.17551.00592.30791.7382

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.122 C1 N3 H6 121.598
O2 C1 N3 125.094 O2 C1 H4 123.005
N3 C1 H4 111.901 H5 N3 H6 119.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.347      
3 N -0.420      
4 H 0.054      
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
  -3.766 0.801 0.001 3.850
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.624 1.096 -0.001
y 1.096 -15.243 -0.001
z -0.001 -0.001 -18.598
Traceless
 xyz
x -0.703 1.096 -0.001
y 1.096 2.868 -0.001
z -0.001 -0.001 -2.165
Polar
3z2-r2-4.330
x2-y2-2.381
xy1.096
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.372 -0.111 0.000
y -0.111 3.412 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 40.911
(<r2>)1/2 6.396