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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/6-31+G**

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 M06-2X/6-31+G**
 hartrees
Energy at 0K-169.829575
Energy at 298.15K-169.833357
HF Energy-169.829575
Nuclear repulsion energy71.234509
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 M06-2X/6-31+G**
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' 3781 3600 68.06      
2 A' 3631 3458 58.37      
3 A' 3059 2913 89.43      
4 A' 1851 1763 493.56      
5 A' 1624 1547 88.25      
6 A' 1430 1362 4.45      
7 A' 1283 1222 126.59      
8 A' 1065 1014 4.93      
9 A' 573 546 11.80      
10 A" 1052 1001 1.92      
11 A" 644 613 20.51      
12 A" 285 271 264.10      

Unscaled Zero Point Vibrational Energy (zpe) 10138.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 9654.3 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 M06-2X/6-31+G**
ABC
2.43825 0.37999 0.32876

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.197 0.228 0.000
N3 -0.939 -0.560 0.000
H4 -0.439 1.436 0.000
H5 -0.640 -1.524 0.000
H6 -1.923 -0.347 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21241.35841.10472.04842.0708
O21.21242.27622.03322.53803.1719
N31.35842.27622.05741.00941.0064
H41.10472.03322.05742.96662.3200
H52.04842.53801.00942.96661.7406
H62.07083.17191.00642.32001.7406

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.047 C1 N3 H6 121.539
O2 C1 N3 124.504 O2 C1 H4 122.610
N3 C1 H4 112.886 H5 N3 H6 119.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.281      
2 O -0.496      
3 N -0.571      
4 H 0.124      
5 H 0.339      
6 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.051 -0.584 0.000 4.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.653 -0.155 0.000
y -0.155 -14.801 0.000
z 0.000 0.000 -19.243
Traceless
 xyz
x -1.631 -0.155 0.000
y -0.155 4.147 0.000
z 0.000 0.000 -2.516
Polar
3z2-r2-5.032
x2-y2-3.852
xy-0.155
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.722 0.315 0.000
y 0.315 3.567 0.000
z 0.000 0.000 2.370


<r2> (average value of r2) Å2
<r2> 41.079
(<r2>)1/2 6.409

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-169.829561
Energy at 298.15K-169.833272
HF Energy-169.829561
Nuclear repulsion energy71.238723
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 M06-2X/6-31+G**
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 3781 3601 68.24      
2 A 3631 3458 59.21      
3 A 3047 2902 91.91      
4 A 1851 1762 497.60      
5 A 1625 1547 89.12      
6 A 1425 1357 3.91      
7 A 1284 1223 125.84      
8 A 1064 1013 4.69      
9 A 1056 1005 1.89      
10 A 628 598 18.09      
11 A 572 545 11.90      
12 A 237 226 266.55      

Unscaled Zero Point Vibrational Energy (zpe) 10100.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 9618.1 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 M06-2X/6-31+G**
ABC
2.43754 0.38011 0.32883

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.161 0.390 0.000
O2 -1.193 -0.248 -0.000
N3 1.081 -0.158 0.000
H4 -0.145 1.495 0.000
H5 1.174 -1.163 0.000
H6 1.910 0.413 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21261.35801.10462.04792.0716
O21.21262.27572.03312.53723.1723
N31.35802.27572.05771.00941.0063
H41.10462.03312.05772.96672.3224
H52.04792.53721.00942.96671.7394
H62.07163.17231.00632.32241.7394

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.047 C1 N3 H6 121.657
O2 C1 N3 124.472 O2 C1 H4 122.582
N3 C1 H4 112.946 H5 N3 H6 119.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.282      
2 O -0.496      
3 N -0.572      
4 H 0.124      
5 H 0.339      
6 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.969 1.011 -0.000 4.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.192 -1.258 -0.002
y -1.258 -15.258 -0.002
z -0.002 -0.002 -19.243
Traceless
 xyz
x -0.942 -1.258 -0.002
y -1.258 3.460 -0.002
z -0.002 -0.002 -2.518
Polar
3z2-r2-5.036
x2-y2-2.934
xy-1.258
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.768 0.186 0.000
y 0.186 3.530 0.000
z 0.000 0.000 2.367


<r2> (average value of r2) Å2
<r2> 41.072
(<r2>)1/2 6.409