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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-169.981038
Energy at 298.15K-169.984749
HF Energy-169.981038
Nuclear repulsion energy71.374730
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/cc-pVQZ
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' 3713 3597 40.59      
2 A' 3576 3465 32.97      
3 A' 2934 2842 97.99      
4 A' 1796 1740 403.35      
5 A' 1619 1568 60.72      
6 A' 1423 1378 6.01      
7 A' 1267 1228 106.08      
8 A' 1056 1023 4.92      
9 A' 570 553 11.02      
10 A" 1044 1012 1.78      
11 A" 642 622 14.56      
12 A" 231 224 200.43      

Unscaled Zero Point Vibrational Energy (zpe) 9935.7 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 9625.7 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/cc-pVQZ
ABC
2.46824 0.38020 0.32945

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.195 0.236 0.000
N3 -0.935 -0.564 0.000
H4 -0.451 1.426 0.000
H5 -0.643 -1.527 0.000
H6 -1.916 -0.350 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20841.35641.10422.04832.0638
O21.20842.27552.03042.54663.1650
N31.35642.27552.04841.00591.0032
H41.10422.03042.04842.95892.3023
H52.04832.54661.00592.95891.7330
H62.06383.16501.00322.30231.7330

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.499 C1 N3 H6 121.283
O2 C1 N3 124.951 O2 C1 H4 122.742
N3 C1 H4 112.307 H5 N3 H6 119.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 O -0.414      
3 N -0.296      
4 H -0.020      
5 H 0.184      
6 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.876 -0.695 0.000 3.937
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.555 -0.038 0.000
y -0.038 -14.973 0.000
z 0.000 0.000 -18.889
Traceless
 xyz
x -1.624 -0.038 0.000
y -0.038 3.749 0.000
z 0.000 0.000 -2.124
Polar
3z2-r2-4.249
x2-y2-3.582
xy-0.038
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.880 0.297 0.000
y 0.297 3.977 0.000
z 0.000 0.000 2.540


<r2> (average value of r2) Å2
<r2> 40.952
(<r2>)1/2 6.399

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/cc-pVQZ
 hartrees
Energy at 0K-169.981040
Energy at 298.15K-169.984747
HF Energy-169.981040
Nuclear repulsion energy71.375573
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/cc-pVQZ
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 3714 3598 40.68      
2 A 3576 3465 32.96      
3 A 2935 2843 97.91      
4 A 1796 1739 403.32      
5 A 1619 1568 60.65      
6 A 1422 1378 6.03      
7 A 1268 1228 105.94      
8 A 1056 1023 4.88      
9 A 1045 1012 1.80      
10 A 643 623 14.98      
11 A 570 553 11.04      
12 A 228 221 199.74      

Unscaled Zero Point Vibrational Energy (zpe) 9935.4 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 9625.4 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/cc-pVQZ
ABC
2.46782 0.38024 0.32948

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.385 0.000
O2 1.193 -0.245 -0.000
N3 -1.081 -0.157 -0.000
H4 0.138 1.489 0.000
H5 -1.184 -1.158 0.001
H6 -1.901 0.420 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20851.35631.10412.04782.0637
O21.20852.27542.03032.54583.1650
N31.35632.27542.04861.00591.0032
H41.10412.03032.04862.95882.3027
H52.04782.54581.00592.95881.7333
H62.06373.16501.00322.30271.7333

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.464 C1 N3 H6 121.284
O2 C1 N3 124.942 O2 C1 H4 122.722
N3 C1 H4 112.336 H5 N3 H6 119.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 O -0.414      
3 N -0.296      
4 H -0.020      
5 H 0.184      
6 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.843 0.863 0.002 3.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.045 1.253 -0.002
y 1.253 -15.484 -0.002
z -0.002 -0.002 -18.889
Traceless
 xyz
x -0.859 1.253 -0.002
y 1.253 2.984 -0.002
z -0.002 -0.002 -2.124
Polar
3z2-r2-4.249
x2-y2-2.562
xy1.253
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.956 -0.116 0.000
y -0.116 3.901 0.000
z 0.000 0.000 2.540


<r2> (average value of r2) Å2
<r2> 40.949
(<r2>)1/2 6.399