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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-168.964662
Energy at 298.15K-168.968378
HF Energy-168.964662
Nuclear repulsion energy71.972837
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 HF/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' 3965 3610 62.37      
2 A' 3816 3475 57.58      
3 A' 3174 2890 78.56      
4 A' 1938 1765 568.22      
5 A' 1757 1600 66.21      
6 A' 1524 1388 11.01      
7 A' 1359 1237 156.86      
8 A' 1145 1043 9.16      
9 A' 613 559 16.58      
10 A" 1168 1063 0.16      
11 A" 663 604 22.64      
12 A" 180 163 246.35      

Unscaled Zero Point Vibrational Energy (zpe) 10650.2 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 9698.1 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 HF/aug-cc-pVDZ
ABC
2.50236 0.38656 0.33484

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
O2 1.181 0.240 0.000
N3 -0.926 -0.566 0.000
H4 -0.441 1.421 0.000
H5 -0.630 -1.517 0.000
H6 -1.897 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.19451.35041.09712.03382.0494
O21.19452.25672.00642.52413.1365
N31.35042.25672.04590.99610.9933
H41.09712.00642.04592.94462.2995
H52.03382.52410.99612.94461.7177
H62.04943.13650.99332.29951.7177

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.403 C1 N3 H6 121.200
O2 C1 N3 124.828 O2 C1 H4 122.156
N3 C1 H4 113.015 H5 N3 H6 119.398
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.998      
2 O -0.636      
3 N -0.162      
4 H -0.139      
5 H -0.041      
6 H -0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.131 -0.486 0.000 4.160
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.001 -0.310 0.000
y -0.310 -14.640 0.000
z 0.000 0.000 -18.988
Traceless
 xyz
x -2.187 -0.310 0.000
y -0.310 4.354 0.000
z 0.000 0.000 -2.167
Polar
3z2-r2-4.334
x2-y2-4.361
xy-0.310
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.501 0.239 0.000
y 0.239 3.605 0.000
z 0.000 0.000 2.681


<r2> (average value of r2) Å2
<r2> 40.517
(<r2>)1/2 6.365

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-168.964662
Energy at 298.15K-168.968374
HF Energy-168.964662
Nuclear repulsion energy71.976047
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 HF/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 3965 3611 62.33      
2 A 3817 3475 57.59      
3 A 3174 2890 78.47      
4 A 1938 1765 568.09      
5 A 1757 1599 66.31      
6 A 1524 1388 10.99      
7 A 1359 1237 156.86      
8 A 1168 1063 0.16      
9 A 1145 1043 9.11      
10 A 663 604 22.73      
11 A 613 558 16.58      
12 A 177 161 246.27      

Unscaled Zero Point Vibrational Energy (zpe) 10649.6 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 9697.5 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 HF/aug-cc-pVDZ
ABC
2.50143 0.38666 0.33489

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.165 0.383 -0.000
O2 -1.180 -0.246 0.000
N3 1.075 -0.154 -0.000
H4 -0.157 1.480 0.000
H5 1.179 -1.145 0.001
H6 1.884 0.421 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.19451.35031.09712.03392.0491
O21.19452.25642.00642.52393.1361
N31.35032.25642.04600.99610.9932
H41.09712.00642.04602.94482.2995
H52.03392.52390.99612.94481.7175
H62.04913.13610.99322.29951.7175

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.417 C1 N3 H6 121.189
O2 C1 N3 124.805 O2 C1 H4 122.162
N3 C1 H4 113.033 H5 N3 H6 119.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.998      
2 O -0.636      
3 N -0.162      
4 H -0.139      
5 H -0.041      
6 H -0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.987 1.187 0.005 4.160
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.545 -1.371 0.008
y -1.371 -15.095 -0.001
z 0.008 -0.001 -18.987
Traceless
 xyz
x -1.504 -1.371 0.008
y -1.371 3.671 -0.001
z 0.008 -0.001 -2.167
Polar
3z2-r2-4.334
x2-y2-3.450
xy-1.371
xz0.008
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.534 0.161 -0.000
y 0.161 3.571 0.000
z -0.000 0.000 2.681


<r2> (average value of r2) Å2
<r2> 40.512
(<r2>)1/2 6.365