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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HF/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/cc-pVTZ
 hartrees
Energy at 0K-169.003204
Energy at 298.15K-169.006892
HF Energy-169.003204
Nuclear repulsion energy72.299162
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/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' 3961 3605 59.92      
2 A' 3820 3476 54.94      
3 A' 3144 2861 92.34      
4 A' 1962 1786 527.11      
5 A' 1765 1606 72.22      
6 A' 1546 1407 11.41      
7 A' 1362 1240 155.87      
8 A' 1148 1045 11.54      
9 A' 619 564 15.93      
10 A" 1179 1073 0.05      
11 A" 667 607 22.84      
12 A" 157 143 244.55      

Unscaled Zero Point Vibrational Energy (zpe) 10665.4 cm-1
Scaled (by 0.9101) 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/cc-pVTZ
ABC
2.53828 0.38922 0.33747

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.413 0.000
O2 1.175 0.246 0.000
N3 -0.921 -0.568 0.000
H4 -0.445 1.410 0.000
H5 -0.624 -1.514 0.000
H6 -1.888 -0.364 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.18731.34591.09152.02602.0421
O21.18732.24891.99522.51723.1239
N31.34592.24892.03460.99140.9886
H41.09151.99522.03462.92962.2873
H52.02602.51720.99142.92961.7087
H62.04213.12390.98862.28731.7087

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.408 C1 N3 H6 121.280
O2 C1 N3 125.072 O2 C1 H4 122.160
N3 C1 H4 112.768 H5 N3 H6 119.312
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.406      
3 N -0.296      
4 H 0.061      
5 H 0.195      
6 H 0.188      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.065 -0.535 0.000 4.100
CHELPG        
AIM        
ESP -4.057 -0.510 0.000 4.089


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.530 -0.319 0.000
y -0.319 -14.507 0.000
z 0.000 0.000 -18.599
Traceless
 xyz
x -1.977 -0.319 0.000
y -0.319 4.058 0.000
z 0.000 0.000 -2.081
Polar
3z2-r2-4.162
x2-y2-4.024
xy-0.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.033 0.203 0.000
y 0.203 3.235 0.000
z 0.000 0.000 2.102


<r2> (average value of r2) Å2
<r2> 40.076
(<r2>)1/2 6.331

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-169.003204
Energy at 298.15K-169.006894
HF Energy-169.003204
Nuclear repulsion energy72.300677
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/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 3961 3605 59.82      
2 A 3819 3476 54.88      
3 A 3142 2860 92.41      
4 A 1963 1787 526.62      
5 A 1765 1606 72.58      
6 A 1546 1407 11.34      
7 A 1362 1239 155.93      
8 A 1179 1073 0.04      
9 A 1149 1045 11.76      
10 A 667 607 22.78      
11 A 620 564 15.93      
12 A 158 144 244.62      

Unscaled Zero Point Vibrational Energy (zpe) 10665.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 9706.4 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/cc-pVTZ
ABC
2.53667 0.38931 0.33752

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.165 0.379 0.000
O2 -1.176 -0.245 0.000
N3 1.071 -0.153 -0.000
H4 -0.156 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
C11.18711.34611.09162.02662.0419
O21.18712.24861.99552.51743.1234
N31.34612.24862.03470.99150.9886
H41.09161.99552.03472.93002.2867
H52.02662.51740.99152.93001.7089
H62.04193.12340.98862.28671.7089

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.440 C1 N3 H6 121.240
O2 C1 N3 125.042 O2 C1 H4 122.206
N3 C1 H4 112.752 H5 N3 H6 119.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.258      
2 O -0.406      
3 N -0.296      
4 H 0.061      
5 H 0.195      
6 H 0.188      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.937 1.135 0.003 4.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.122 -1.258 0.005
y -1.258 -14.914 -0.000
z 0.005 -0.000 -18.600
Traceless
 xyz
x -1.366 -1.258 0.005
y -1.258 3.447 -0.000
z 0.005 -0.000 -2.082
Polar
3z2-r2-4.163
x2-y2-3.209
xy-1.258
xz0.005
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.053 0.155 0.000
y 0.155 3.215 0.000
z 0.000 0.000 2.102


<r2> (average value of r2) Å2
<r2> 40.073
(<r2>)1/2 6.330