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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-168.997761
Energy at 298.15K-169.001522
HF Energy-168.997761
Nuclear repulsion energy72.244939
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/TZVP
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' 3958 3597 65.05      
2 A' 3818 3469 60.70      
3 A' 3159 2871 93.39      
4 A' 1959 1780 572.90      
5 A' 1769 1608 79.27      
6 A' 1556 1413 11.61      
7 A' 1359 1235 169.10      
8 A' 1150 1045 13.50      
9 A' 622 565 16.04      
10 A" 1173 1065 0.23      
11 A" 655 595 25.58      
12 A" 210 190 291.15      

Unscaled Zero Point Vibrational Energy (zpe) 10693.8 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9716.4 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 HF/TZVP
ABC
2.53280 0.38877 0.33704

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.176 0.246 0.000
N3 -0.921 -0.569 0.000
H4 -0.443 1.411 0.000
H5 -0.624 -1.516 0.000
H6 -1.891 -0.366 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18781.34711.09162.02862.0455
O21.18782.24991.99512.51893.1273
N31.34712.24992.03700.99320.9904
H41.09161.99512.03702.93342.2925
H52.02862.51890.99322.93341.7111
H62.04553.12730.99042.29251.7111

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.415 C1 N3 H6 121.365
O2 C1 N3 125.027 O2 C1 H4 122.094
N3 C1 H4 112.879 H5 N3 H6 119.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.369      
2 O -0.461      
3 N -0.445      
4 H 0.035      
5 H 0.258      
6 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.181 -0.490 0.000 4.209
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.895 -0.386 0.000
y -0.386 -14.588 0.000
z 0.000 0.000 -18.801
Traceless
 xyz
x -2.201 -0.386 0.000
y -0.386 4.260 0.000
z 0.000 0.000 -2.059
Polar
3z2-r2-4.119
x2-y2-4.308
xy-0.386
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.067 0.205 0.000
y 0.205 3.078 0.000
z 0.000 0.000 2.004


<r2> (average value of r2) Å2
<r2> 40.253
(<r2>)1/2 6.345

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-168.997761
Energy at 298.15K-169.001524
HF Energy-168.997761
Nuclear repulsion energy72.249194
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/TZVP
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 3957 3596 65.04      
2 A 3816 3468 60.59      
3 A 3158 2870 93.47      
4 A 1960 1781 572.40      
5 A 1769 1608 79.73      
6 A 1556 1413 11.53      
7 A 1359 1235 169.00      
8 A 1173 1065 0.23      
9 A 1150 1045 13.72      
10 A 656 596 25.47      
11 A 623 566 16.07      
12 A 210 191 291.29      

Unscaled Zero Point Vibrational Energy (zpe) 10694.1 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9716.6 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/TZVP
ABC
2.53093 0.38893 0.33713

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.166 0.380 -0.000
O2 1.176 -0.245 0.000
N3 -1.072 -0.153 -0.000
H4 0.158 1.471 0.001
H5 -1.178 -1.140 0.001
H6 -1.879 0.421 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18761.34721.09172.02882.0453
O21.18762.24951.99552.51843.1267
N31.34722.24952.03700.99340.9905
H41.09171.99552.03702.93352.2918
H52.02882.51840.99342.93351.7116
H62.04533.12670.99052.29181.7116

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 121.322
O2 C1 N3 124.991 O2 C1 H4 122.147
N3 C1 H4 112.862 H5 N3 H6 119.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.369      
2 O -0.461      
3 N -0.445      
4 H 0.035      
5 H 0.258      
6 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.024 1.225 0.002 4.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.491 1.317 -0.004
y 1.317 -14.992 -0.001
z -0.004 -0.001 -18.801
Traceless
 xyz
x -1.594 1.317 -0.004
y 1.317 3.654 -0.001
z -0.004 -0.001 -2.060
Polar
3z2-r2-4.119
x2-y2-3.498
xy1.317
xz-0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.058 -0.224 0.000
y -0.224 3.087 0.000
z 0.000 0.000 2.004


<r2> (average value of r2) Å2
<r2> 40.246
(<r2>)1/2 6.344