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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBEPBE/3-21G

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 PBEPBE/3-21G
 hartrees
Energy at 0K-168.757070
Energy at 298.15K-168.761033
HF Energy-168.757070
Nuclear repulsion energy69.898945
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 PBEPBE/3-21G
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' 3559 3526 17.82      
2 A' 3419 3388 12.75      
3 A' 2838 2812 129.63      
4 A' 1719 1703 224.84      
5 A' 1613 1599 44.79      
6 A' 1398 1385 7.90      
7 A' 1240 1228 75.18      
8 A' 1031 1022 3.10      
9 A' 547 542 8.98      
10 A" 1038 1028 0.45      
11 A" 669 663 91.82      
12 A" 479 474 252.47      

Unscaled Zero Point Vibrational Energy (zpe) 9774.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9685.3 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 PBEPBE/3-21G
ABC
2.40525 0.36312 0.31549

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.230 0.230 0.000
N3 -0.961 -0.561 0.000
H4 -0.478 1.431 0.000
H5 -0.672 -1.543 0.000
H6 -1.959 -0.337 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24481.37471.11672.07662.1003
O21.24482.32942.08802.60003.2383
N31.37472.32942.04971.02371.0219
H41.11672.08802.04972.98032.3060
H52.07662.60001.02372.98031.7631
H62.10033.23831.02192.30601.7631

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.227 C1 N3 H6 121.716
O2 C1 N3 125.491 O2 C1 H4 124.222
N3 C1 H4 110.287 H5 N3 H6 119.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.363      
2 O -0.445      
3 N -0.709      
4 H 0.155      
5 H 0.320      
6 H 0.315      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.638 -0.922 0.000 3.753
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.395 0.111 0.000
y 0.111 -14.691 0.000
z 0.000 0.000 -18.384
Traceless
 xyz
x -0.857 0.111 0.000
y 0.111 3.199 0.000
z 0.000 0.000 -2.342
Polar
3z2-r2-4.684
x2-y2-2.704
xy0.111
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.952 0.264 0.000
y 0.264 3.069 0.000
z 0.000 0.000 0.971


<r2> (average value of r2) Å2
<r2> 41.827
(<r2>)1/2 6.467

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-168.757069
Energy at 298.15K-168.761031
HF Energy-168.757069
Nuclear repulsion energy69.900995
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 PBEPBE/3-21G
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 3559 3526 17.81      
2 A 3420 3389 12.76      
3 A 2840 2814 129.51      
4 A 1718 1703 225.13      
5 A 1613 1599 44.36      
6 A 1398 1385 7.97      
7 A 1240 1229 75.11      
8 A 1039 1030 0.46      
9 A 1031 1022 3.04      
10 A 669 663 92.17      
11 A 547 542 9.02      
12 A 477 473 252.07      

Unscaled Zero Point Vibrational Energy (zpe) 9775.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9686.2 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 PBEPBE/3-21G
ABC
2.40441 0.36321 0.31554

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.156 0.392 -0.000
O2 1.227 -0.242 0.000
N3 -1.101 -0.164 -0.000
H4 0.087 1.507 -0.000
H5 -1.195 -1.184 -0.000
H6 -1.944 0.412 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24491.37451.11662.07612.1005
O21.24492.32922.08802.59903.2384
N31.37452.32922.04991.02381.0219
H41.11662.08802.04992.98022.3071
H52.07612.59901.02382.98021.7630
H62.10053.23841.02192.30711.7630

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.193 C1 N3 H6 121.761
O2 C1 N3 125.467 O2 C1 H4 124.213
N3 C1 H4 110.320 H5 N3 H6 119.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.363      
2 O -0.445      
3 N -0.709      
4 H 0.155      
5 H 0.320      
6 H 0.315      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.721 0.492 0.001 3.754
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.946 1.012 -0.003
y 1.012 -15.138 0.001
z -0.003 0.001 -18.384
Traceless
 xyz
x -0.185 1.012 -0.003
y 1.012 2.527 0.001
z -0.003 0.001 -2.342
Polar
3z2-r2-4.684
x2-y2-1.809
xy1.012
xz-0.003
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.013 -0.112 -0.000
y -0.112 3.009 0.000
z -0.000 0.000 0.971


<r2> (average value of r2) Å2
<r2> 41.822
(<r2>)1/2 6.467