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All results from a given calculation for CHONH2 (formamide)

using model chemistry: LSDA/6-31G*

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 LSDA/6-31G*
 hartrees
Energy at 0K-169.011711
Energy at 298.15K-169.015410
HF Energy-169.011711
Nuclear repulsion energy71.078344
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 LSDA/6-31G*
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' 3636 3568 38.32      
2 A' 3499 3433 27.04      
3 A' 2861 2808 112.88      
4 A' 1843 1809 310.02      
5 A' 1566 1537 87.24      
6 A' 1379 1353 2.74      
7 A' 1274 1250 57.95      
8 A' 1030 1011 0.41      
9 A' 543 533 11.30      
10 A" 1001 983 0.67      
11 A" 660 648 21.86      
12 A" 251 247 256.52      

Unscaled Zero Point Vibrational Energy (zpe) 9771.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9589.1 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 LSDA/6-31G*
ABC
2.42787 0.37936 0.32809

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.201 0.225 0.000
N3 -0.939 -0.554 0.000
H4 -0.461 1.441 0.000
H5 -0.635 -1.528 0.000
H6 -1.934 -0.341 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21611.35221.12182.04722.0780
O21.21612.27762.05892.53823.1858
N31.35222.27762.05211.02021.0178
H41.12182.05892.05212.97432.3124
H52.04722.53821.02022.97431.7604
H62.07803.18581.01782.31241.7604

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.626 C1 N3 H6 121.887
O2 C1 N3 124.865 O2 C1 H4 123.383
N3 C1 H4 111.753 H5 N3 H6 119.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.260      
2 O -0.396      
3 N -0.688      
4 H 0.117      
5 H 0.357      
6 H 0.351      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.733 -0.895 0.000 3.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.412 0.093 0.000
y 0.093 -14.632 0.000
z 0.000 0.000 -18.546
Traceless
 xyz
x -0.823 0.093 0.000
y 0.093 3.347 0.000
z 0.000 0.000 -2.524
Polar
3z2-r2-5.048
x2-y2-2.780
xy0.093
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.303 0.273 0.000
y 0.273 3.459 0.000
z 0.000 0.000 1.460


<r2> (average value of r2) Å2
<r2> 40.735
(<r2>)1/2 6.382

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-169.011710
Energy at 298.15K-169.015405
HF Energy-169.011710
Nuclear repulsion energy71.080339
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 LSDA/6-31G*
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 3636 3568 38.40      
2 A 3499 3433 27.04      
3 A 2863 2810 112.69      
4 A 1842 1808 309.87      
5 A 1566 1537 87.30      
6 A 1379 1353 2.71      
7 A 1275 1251 57.76      
8 A 1030 1011 0.41      
9 A 1001 982 0.68      
10 A 661 649 22.17      
11 A 543 533 11.34      
12 A 249 244 256.19      

Unscaled Zero Point Vibrational Energy (zpe) 9771.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9588.5 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 LSDA/6-31G*
ABC
2.42705 0.37944 0.32814

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.388 -0.000
O2 1.197 -0.243 -0.000
N3 -1.079 -0.160 -0.000
H4 0.116 1.509 0.001
H5 -1.161 -1.177 0.001
H6 -1.921 0.411 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21631.35211.12162.04642.0780
O21.21632.27742.05852.53683.1858
N31.35212.27742.05251.02031.0177
H41.12162.05852.05252.97412.3132
H52.04642.53681.02032.97411.7609
H62.07803.18581.01772.31321.7609

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.558 C1 N3 H6 121.897
O2 C1 N3 124.844 O2 C1 H4 123.353
N3 C1 H4 111.802 H5 N3 H6 119.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.260      
2 O -0.396      
3 N -0.688      
4 H 0.117      
5 H 0.357      
6 H 0.351      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.796 0.575 0.002 3.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.956 1.034 -0.001
y 1.034 -15.089 -0.002
z -0.001 -0.002 -18.546
Traceless
 xyz
x -0.139 1.034 -0.001
y 1.034 2.662 -0.002
z -0.001 -0.002 -2.523
Polar
3z2-r2-5.047
x2-y2-1.867
xy1.034
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.374 -0.098 0.000
y -0.098 3.388 0.000
z 0.000 0.000 1.460


<r2> (average value of r2) Å2
<r2> 40.730
(<r2>)1/2 6.382