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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-169.974180
Energy at 298.15K-169.977899
HF Energy-169.974180
Nuclear repulsion energy71.333886
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 B3LYP/Def2TZVPP
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' 3720 3581 41.18      
2 A' 3582 3448 33.64      
3 A' 2940 2830 100.18      
4 A' 1796 1729 408.90      
5 A' 1618 1558 61.41      
6 A' 1422 1369 5.75      
7 A' 1268 1220 106.53      
8 A' 1056 1016 4.72      
9 A' 570 548 10.76      
10 A" 1045 1006 1.92      
11 A" 644 620 15.80      
12 A" 238 230 206.01      

Unscaled Zero Point Vibrational Energy (zpe) 9948.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9576.8 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 B3LYP/Def2TZVPP
ABC
2.46633 0.37974 0.32908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.195 0.242 0.000
N3 -0.935 -0.568 0.000
H4 -0.455 1.425 0.000
H5 -0.640 -1.530 0.000
H6 -1.917 -0.359 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20741.35811.10542.04982.0682
O21.20742.27802.03012.54993.1688
N31.35812.27802.04941.00671.0039
H41.10542.03012.04942.96062.3063
H52.04982.54991.00672.96061.7329
H62.06823.16881.00392.30631.7329

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.432 C1 N3 H6 121.511
O2 C1 N3 125.127 O2 C1 H4 122.688
N3 C1 H4 112.185 H5 N3 H6 119.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.183      
2 O -0.333      
3 N -0.246      
4 H 0.051      
5 H 0.179      
6 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.887 -0.707 0.000 3.951
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.515 -0.036 0.000
y -0.036 -14.997 0.000
z 0.000 0.000 -18.896
Traceless
 xyz
x -1.569 -0.036 0.000
y -0.036 3.709 0.000
z 0.000 0.000 -2.140
Polar
3z2-r2-4.280
x2-y2-3.518
xy-0.036
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.767 0.293 0.000
y 0.293 3.834 0.000
z 0.000 0.000 2.401


<r2> (average value of r2) Å2
<r2> 40.984
(<r2>)1/2 6.402

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-169.974182
Energy at 298.15K-169.977898
HF Energy-169.974182
Nuclear repulsion energy71.334971
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 B3LYP/Def2TZVPP
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 3720 3581 41.16      
2 A 3582 3448 33.68      
3 A 2940 2830 100.21      
4 A 1796 1729 408.98      
5 A 1618 1558 61.42      
6 A 1422 1369 5.76      
7 A 1268 1220 106.41      
8 A 1056 1016 4.69      
9 A 1046 1007 1.93      
10 A 644 620 16.19      
11 A 570 548 10.76      
12 A 237 228 205.33      

Unscaled Zero Point Vibrational Energy (zpe) 9949.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9576.9 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 B3LYP/Def2TZVPP
ABC
2.46654 0.37975 0.32908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.389 -0.001
O2 1.192 -0.247 0.005
N3 -1.081 -0.158 -0.027
H4 0.142 1.491 0.002
H5 -1.172 -1.158 0.054
H6 -1.898 0.413 0.097

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21121.35691.10282.04202.0614
O21.21122.27462.03072.53323.1609
N31.35692.27462.05341.00721.0043
H41.10282.03072.05342.95742.3099
H52.04202.53321.00722.95741.7307
H62.06143.16091.00432.30991.7307

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.735 C1 N3 H6 120.896
O2 C1 N3 124.578 O2 C1 H4 122.630
N3 C1 H4 112.787 H5 N3 H6 118.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.183      
2 O -0.333      
3 N -0.246      
4 H 0.051      
5 H 0.179      
6 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.859 0.853 -0.002 3.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.013 1.232 0.004
y 1.232 -15.498 0.000
z 0.004 0.000 -18.896
Traceless
 xyz
x -0.816 1.232 0.004
y 1.232 2.956 0.000
z 0.004 0.000 -2.140
Polar
3z2-r2-4.281
x2-y2-2.515
xy1.232
xz0.004
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.836 -0.128 0.000
y -0.128 3.765 0.000
z 0.000 0.000 2.401


<r2> (average value of r2) Å2
<r2> 40.983
(<r2>)1/2 6.402