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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-168.974090
Energy at 298.15K-168.977692
HF Energy-168.974090
Nuclear repulsion energy72.221535
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/6-311G*
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' 3988 3607 46.77      
2 A' 3851 3482 45.17      
3 A' 3179 2875 114.89      
4 A' 1984 1794 553.21      
5 A' 1802 1630 74.04      
6 A' 1558 1409 12.29      
7 A' 1370 1239 158.92      
8 A' 1158 1047 12.24      
9 A' 619 560 16.89      
10 A" 1177 1064 1.00      
11 A" 675 610 29.05      
12 A" 107 97 318.86      

Unscaled Zero Point Vibrational Energy (zpe) 10733.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9707.3 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 HF/6-311G*
ABC
2.54194 0.38777 0.33644

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.176 0.252 0.000
N3 -0.921 -0.572 0.000
H4 -0.450 1.409 0.000
H5 -0.620 -1.518 0.000
H6 -1.891 -0.378 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18691.34901.09242.02852.0498
O21.18692.25271.99552.52133.1306
N31.34902.25272.03670.99200.9893
H41.09241.99552.03672.93182.2958
H52.02852.52130.99202.93181.7067
H62.04983.13060.98932.29581.7067

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.328 C1 N3 H6 121.716
O2 C1 N3 125.202 O2 C1 H4 122.148
N3 C1 H4 112.650 H5 N3 H6 118.956
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 O -0.462      
3 N -0.843      
4 H 0.166      
5 H 0.384      
6 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.083 -0.562 0.000 4.121
CHELPG        
AIM        
ESP -4.076 -0.534 0.000 4.111


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.406 -0.357 0.000
y -0.357 -14.451 0.000
z 0.000 0.000 -18.638
Traceless
 xyz
x -1.861 -0.357 0.000
y -0.357 4.071 0.000
z 0.000 0.000 -2.209
Polar
3z2-r2-4.419
x2-y2-3.955
xy-0.357
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.735 0.174 0.000
y 0.174 2.908 0.000
z 0.000 0.000 1.629


<r2> (average value of r2) Å2
<r2> 40.137
(<r2>)1/2 6.335

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-168.974090
Energy at 298.15K-168.977690
HF Energy-168.974090
Nuclear repulsion energy72.221876
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/6-311G*
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 3988 3607 46.68      
2 A 3850 3482 45.12      
3 A 3179 2875 115.00      
4 A 1985 1795 552.81      
5 A 1802 1630 74.42      
6 A 1558 1409 12.19      
7 A 1369 1238 159.01      
8 A 1177 1064 1.00      
9 A 1158 1047 12.46      
10 A 675 610 28.99      
11 A 619 560 16.87      
12 A 106 96 318.96      

Unscaled Zero Point Vibrational Energy (zpe) 10732.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9706.6 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/6-311G*
ABC
2.54162 0.38777 0.33644

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.167 0.378 -0.000
O2 -1.177 -0.245 0.000
N3 1.074 -0.152 -0.000
H4 -0.158 1.471 -0.000
H5 1.181 -1.138 0.000
H6 1.882 0.419 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18671.34931.09242.02912.0498
O21.18672.25271.99562.52193.1304
N31.34932.25272.03660.99200.9893
H41.09241.99562.03662.93212.2952
H52.02912.52190.99202.93211.7067
H62.04983.13040.98932.29521.7067

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.362 C1 N3 H6 121.685
O2 C1 N3 125.197 O2 C1 H4 122.180
N3 C1 H4 112.623 H5 N3 H6 118.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.377      
2 O -0.462      
3 N -0.844      
4 H 0.166      
5 H 0.384      
6 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.959 1.136 0.003 4.119
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.025 -1.221 0.007
y -1.221 -14.831 0.001
z 0.007 0.001 -18.638
Traceless
 xyz
x -1.290 -1.221 0.007
y -1.221 3.500 0.001
z 0.007 0.001 -2.210
Polar
3z2-r2-4.419
x2-y2-3.193
xy-1.221
xz0.007
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.728 0.189 0.000
y 0.189 2.915 0.000
z 0.000 0.000 1.629


<r2> (average value of r2) Å2
<r2> 40.138
(<r2>)1/2 6.335