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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBEPBE/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-169.733871
Energy at 298.15K-169.737589
HF Energy-169.733871
Nuclear repulsion energy70.508334
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/aug-cc-pVDZ
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' 3628 3606 31.05      
2 A' 3479 3458 20.37      
3 A' 2865 2847 104.90      
4 A' 1736 1725 388.71      
5 A' 1556 1546 50.18      
6 A' 1351 1342 4.92      
7 A' 1233 1225 82.59      
8 A' 1014 1008 1.79      
9 A' 541 538 9.84      
10 A" 985 979 5.81      
11 A" 635 631 11.55      
12 A" 269 267 187.87      

Unscaled Zero Point Vibrational Energy (zpe) 9645.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9586.7 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 PBEPBE/aug-cc-pVDZ
ABC
2.39450 0.37219 0.32212

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 1.212 0.227 0.000
N3 -0.949 -0.561 0.000
H4 -0.453 1.449 0.000
H5 -0.658 -1.538 0.000
H6 -1.941 -0.339 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22751.36771.12142.06862.0851
O21.22752.30002.06552.57093.2029
N31.36772.30002.07081.01881.0165
H41.12142.06552.07082.99392.3258
H52.06862.57091.01882.99391.7560
H62.08513.20291.01652.32581.7560

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.460 C1 N3 H6 121.285
O2 C1 N3 124.725 O2 C1 H4 123.054
N3 C1 H4 112.221 H5 N3 H6 119.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.778      
2 O -0.464      
3 N 0.084      
4 H -0.251      
5 H -0.086      
6 H -0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.814 -0.720 0.000 3.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.819 0.070 0.000
y 0.070 -15.266 0.000
z 0.000 0.000 -19.264
Traceless
 xyz
x -1.554 0.070 0.000
y 0.070 3.775 0.000
z 0.000 0.000 -2.221
Polar
3z2-r2-4.443
x2-y2-3.553
xy0.070
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.694 0.337 0.000
y 0.337 4.574 0.000
z 0.000 0.000 3.078


<r2> (average value of r2) Å2
<r2> 41.835
(<r2>)1/2 6.468

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-169.733871
Energy at 298.15K-169.737581
HF Energy-169.733871
Nuclear repulsion energy70.513337
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/aug-cc-pVDZ
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 3630 3607 31.29      
2 A 3481 3459 20.44      
3 A 2868 2850 104.54      
4 A 1735 1724 389.37      
5 A 1555 1546 49.92      
6 A 1350 1342 4.79      
7 A 1234 1226 82.10      
8 A 1014 1008 1.67      
9 A 986 980 5.85      
10 A 634 631 12.26      
11 A 541 538 9.89      
12 A 263 262 186.93      

Unscaled Zero Point Vibrational Energy (zpe) 9644.9 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9586.0 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 PBEPBE/aug-cc-pVDZ
ABC
2.39488 0.37227 0.32219

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.392 -0.000
O2 1.208 -0.248 0.000
N3 -1.091 -0.161 -0.000
H4 0.129 1.513 0.000
H5 -1.189 -1.175 0.000
H6 -1.925 0.419 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22791.36711.12112.06752.0851
O21.22792.29982.06482.56963.2030
N31.36712.29982.07101.01871.0164
H41.12112.06482.07102.99352.3274
H52.06752.56961.01872.99351.7558
H62.08513.20301.01642.32741.7558

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.406 C1 N3 H6 121.343
O2 C1 N3 124.719 O2 C1 H4 122.980
N3 C1 H4 112.301 H5 N3 H6 119.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.779      
2 O -0.464      
3 N 0.085      
4 H -0.252      
5 H -0.086      
6 H -0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.807 0.775 0.002 3.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.261 1.294 -0.004
y 1.294 -15.823 -0.000
z -0.004 -0.000 -19.263
Traceless
 xyz
x -0.718 1.294 -0.004
y 1.294 2.939 -0.000
z -0.004 -0.000 -2.221
Polar
3z2-r2-4.441
x2-y2-2.438
xy1.294
xz-0.004
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.767 -0.158 0.001
y -0.158 4.507 -0.001
z 0.001 -0.001 3.078


<r2> (average value of r2) Å2
<r2> 41.828
(<r2>)1/2 6.467