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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-169.006997
Energy at 298.15K-169.010753
HF Energy-169.006997
Nuclear repulsion energy72.293887
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/daug-cc-pVTZ
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 3580 62.78      
2 A' 3817 3453 57.21      
3 A' 3150 2850 80.44      
4 A' 1949 1763 561.55      
5 A' 1765 1597 69.58      
6 A' 1542 1395 10.97      
7 A' 1360 1230 162.68      
8 A' 1147 1038 12.15      
9 A' 619 560 15.79      
10 A" 1177 1064 0.03      
11 A" 663 600 22.08      
12 A" 209 189 244.58      

Unscaled Zero Point Vibrational Energy (zpe) 10678.1 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 9659.4 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/daug-cc-pVTZ
ABC
2.53241 0.38948 0.33756

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 1.176 0.243 0.000
N3 -0.921 -0.567 0.000
H4 -0.441 1.412 0.000
H5 -0.626 -1.513 0.000
H6 -1.888 -0.362 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18801.34581.09092.02662.0417
O21.18802.24811.99492.51663.1233
N31.34582.24812.03590.99150.9887
H41.09091.99492.03592.93092.2889
H52.02662.51660.99152.93091.7088
H62.04173.12330.98872.28891.7088

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.472 C1 N3 H6 121.233
O2 C1 N3 124.949 O2 C1 H4 122.126
N3 C1 H4 112.924 H5 N3 H6 119.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.197      
2 O -1.108      
3 N -0.672      
4 H 1.299      
5 H 0.413      
6 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.086 -0.509 0.000 4.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.865 -0.322 0.000
y -0.322 -14.622 0.000
z 0.000 0.000 -18.858
Traceless
 xyz
x -2.125 -0.322 0.000
y -0.322 4.240 0.000
z 0.000 0.000 -2.114
Polar
3z2-r2-4.228
x2-y2-4.243
xy-0.322
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.483 0.248 0.000
y 0.248 3.658 0.000
z 0.000 0.000 2.732


<r2> (average value of r2) Å2
<r2> 40.217
(<r2>)1/2 6.342

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-169.006997
Energy at 298.15K-169.010761
HF Energy-169.006997
Nuclear repulsion energy72.291925
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/daug-cc-pVTZ
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 3956 3579 62.64      
2 A 3815 3451 57.22      
3 A 3149 2848 80.45      
4 A 1949 1764 561.26      
5 A 1766 1597 69.85      
6 A 1542 1395 10.98      
7 A 1359 1230 162.61      
8 A 1177 1065 0.03      
9 A 1148 1038 12.34      
10 A 664 601 21.91      
11 A 619 560 15.78      
12 A 214 194 244.72      

Unscaled Zero Point Vibrational Energy (zpe) 10679.3 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 9660.5 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/daug-cc-pVTZ
ABC
2.53064 0.38954 0.33758

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.165 0.380 0.000
O2 1.175 -0.245 0.000
N3 -1.071 -0.153 -0.000
H4 0.157 1.471 0.000
H5 -1.178 -1.139 0.000
H6 -1.876 0.421 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18791.34591.09112.02762.0412
O21.18792.24791.99552.51743.1228
N31.34592.24792.03590.99170.9888
H41.09111.99552.03592.93162.2876
H52.02762.51740.99172.93161.7091
H62.04123.12280.98882.28761.7091

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.544 C1 N3 H6 121.159
O2 C1 N3 124.924 O2 C1 H4 122.175
N3 C1 H4 112.901 H5 N3 H6 119.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.197      
2 O -1.108      
3 N -0.673      
4 H 1.299      
5 H 0.413      
6 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.949 1.163 0.002 4.117
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.429 1.332 -0.004
y 1.332 -15.057 -0.001
z -0.004 -0.001 -18.858
Traceless
 xyz
x -1.471 1.332 -0.004
y 1.332 3.587 -0.001
z -0.004 -0.001 -2.115
Polar
3z2-r2-4.230
x2-y2-3.372
xy1.332
xz-0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.534 -0.132 0.000
y -0.132 3.609 0.000
z 0.000 0.000 2.733


<r2> (average value of r2) Å2
<r2> 40.217
(<r2>)1/2 6.342