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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-169.721813
Energy at 298.15K-169.725485
HF Energy-169.721813
Nuclear repulsion energy71.282269
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 HSEh1PBE/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' 3788 3615 46.05      
2 A' 3639 3473 36.91      
3 A' 2974 2838 108.82      
4 A' 1869 1784 368.67      
5 A' 1628 1553 77.12      
6 A' 1435 1370 4.45      
7 A' 1295 1235 91.51      
8 A' 1065 1016 1.92      
9 A' 565 539 11.92      
10 A" 1055 1007 0.12      
11 A" 656 626 22.85      
12 A" 203 194 258.74      

Unscaled Zero Point Vibrational Energy (zpe) 10086.0 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9625.1 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 HSEh1PBE/6-31G**
ABC
2.45887 0.37965 0.32887

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.198 0.231 0.000
N3 -0.938 -0.560 0.000
H4 -0.454 1.430 0.000
H5 -0.639 -1.522 0.000
H6 -1.921 -0.349 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21221.35521.10872.04252.0681
O21.21222.27752.04072.53893.1718
N31.35522.27752.04741.00741.0049
H41.10872.04072.04742.95712.3050
H52.04252.53891.00742.95711.7374
H62.06813.17181.00492.30501.7374

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.918 C1 N3 H6 121.685
O2 C1 N3 124.933 O2 C1 H4 123.057
N3 C1 H4 112.011 H5 N3 H6 119.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.397      
2 O -0.462      
3 N -0.614      
4 H 0.087      
5 H 0.300      
6 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.788 -0.758 0.000 3.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.620 -0.041 0.000
y -0.041 -14.504 0.000
z 0.000 0.000 -18.376
Traceless
 xyz
x -1.180 -0.041 0.000
y -0.041 3.494 0.000
z 0.000 0.000 -2.314
Polar
3z2-r2-4.627
x2-y2-3.116
xy-0.041
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.126 0.265 0.000
y 0.265 3.260 0.000
z 0.000 0.000 1.475


<r2> (average value of r2) Å2
<r2> 40.604
(<r2>)1/2 6.372

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-169.721811
Energy at 298.15K-169.725477
HF Energy-169.721811
Nuclear repulsion energy71.282560
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 HSEh1PBE/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 3788 3615 46.13      
2 A 3639 3472 36.89      
3 A 2975 2839 108.67      
4 A 1869 1784 368.52      
5 A 1627 1553 77.09      
6 A 1435 1369 4.42      
7 A 1295 1236 91.43      
8 A 1065 1016 1.91      
9 A 1055 1007 0.13      
10 A 657 627 23.13      
11 A 565 539 11.96      
12 A 199 190 258.42      

Unscaled Zero Point Vibrational Energy (zpe) 10084.1 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9623.3 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 HSEh1PBE/6-31G**
ABC
2.45802 0.37971 0.32890

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.387 0.000
O2 1.195 -0.244 -0.000
N3 -1.081 -0.159 -0.000
H4 0.127 1.495 0.000
H5 -1.171 -1.162 0.000
H6 -1.908 0.412 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21231.35511.10862.04192.0682
O21.21232.27742.04062.53783.1718
N31.35512.27742.04781.00741.0049
H41.10862.04062.04782.95712.3060
H52.04192.53781.00742.95711.7377
H62.06823.17181.00492.30601.7377

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.867 C1 N3 H6 121.706
O2 C1 N3 124.914 O2 C1 H4 123.033
N3 C1 H4 112.052 H5 N3 H6 119.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.397      
2 O -0.462      
3 N -0.614      
4 H 0.087      
5 H 0.300      
6 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.790 0.748 0.001 3.864
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.195 1.072 -0.002
y 1.072 -14.930 -0.001
z -0.002 -0.001 -18.376
Traceless
 xyz
x -0.542 1.072 -0.002
y 1.072 2.856 -0.001
z -0.002 -0.001 -2.314
Polar
3z2-r2-4.628
x2-y2-2.265
xy1.072
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.187 -0.118 0.000
y -0.118 3.199 0.000
z 0.000 0.000 1.474


<r2> (average value of r2) Å2
<r2> 40.601
(<r2>)1/2 6.372