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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-167.597395
Energy at 298.15K 
HF Energy-167.597395
Nuclear repulsion energy68.684061
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/STO-3G
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' 3914 3493 6.17      
2 A' 3688 3291 26.18      
3 A' 3180 2838 31.44      
4 A' 1885 1682 133.95      
5 A' 1705 1521 15.52      
6 A' 1469 1311 0.96      
7 A' 1254 1119 76.65      
8 A' 1046 934 7.26      
9 A' 530 473 5.02      
10 A" 977 872 1.59      
11 A" 571 509 7.87      
12 A" 371i 331i 255.93      

Unscaled Zero Point Vibrational Energy (zpe) 9924.1 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 8856.3 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 B3LYP/STO-3G
ABC
2.30951 0.34981 0.30380

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
O2 1.240 0.269 0.000
N3 -0.963 -0.604 0.000
H4 -0.527 1.436 0.000
H5 -0.670 -1.599 0.000
H6 -1.981 -0.407 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25211.42121.12622.14692.1552
O21.25212.37062.11752.67213.2920
N31.42122.37062.08641.03731.0368
H41.12622.11752.08643.03852.3482
H52.14692.67211.03733.03851.7721
H62.15523.29201.03682.34821.7721

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 120.883 C1 N3 H6 121.738
O2 C1 N3 124.818 O2 C1 H4 125.750
N3 C1 H4 109.432 H5 N3 H6 117.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.149      
2 O -0.221      
3 N -0.386      
4 H 0.055      
5 H 0.203      
6 H 0.199      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.654 -0.751 0.000 2.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.820 0.039 0.000
y 0.039 -13.749 0.000
z 0.000 0.000 -16.627
Traceless
 xyz
x -0.632 0.039 0.000
y 0.039 2.474 0.000
z 0.000 0.000 -1.842
Polar
3z2-r2-3.684
x2-y2-2.071
xy0.039
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.794 0.288 0.000
y 0.288 1.939 0.000
z 0.000 0.000 0.412


<r2> (average value of r2) Å2
<r2> 42.160
(<r2>)1/2 6.493

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-167.598771
Energy at 298.15K-167.602461
HF Energy-167.598771
Nuclear repulsion energy68.394820
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/STO-3G
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 3810 3400 0.32      
2 A 3597 3210 5.32      
3 A 3190 2847 28.25      
4 A 1876 1674 96.80      
5 A 1752 1564 10.32      
6 A 1469 1311 1.15      
7 A 1273 1136 47.57      
8 A 1089 972 10.14      
9 A 954 851 1.87      
10 A 587 524 131.82      
11 A 534 476 64.46      
12 A 432 386 103.15      

Unscaled Zero Point Vibrational Energy (zpe) 10281.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 9174.9 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/STO-3G
ABC
2.22187 0.34757 0.30360

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.180 0.407 0.006
O2 1.239 -0.258 0.012
N3 -1.145 -0.165 -0.098
H4 0.113 1.531 -0.006
H5 -1.196 -1.167 0.204
H6 -1.897 0.406 0.356

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25091.44641.12552.09952.1056
O21.25092.38842.11382.60623.2237
N31.44642.38842.11271.04781.0474
H41.12552.11382.11273.00532.3311
H52.09952.60621.04783.00531.7282
H62.10563.22371.04742.33111.7282

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 113.697 C1 N3 H6 114.255
O2 C1 N3 124.457 O2 C1 H4 125.528
N3 C1 H4 109.835 H5 N3 H6 111.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.142      
2 O -0.208      
3 N -0.373      
4 H 0.059      
5 H 0.191      
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
  -2.178 0.447 1.142 2.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.537 0.697 -1.898
y 0.697 -14.344 -0.241
z -1.898 -0.241 -16.419
Traceless
 xyz
x -1.156 0.697 -1.898
y 0.697 2.134 -0.241
z -1.898 -0.241 -0.979
Polar
3z2-r2-1.957
x2-y2-2.193
xy0.697
xz-1.898
yz-0.241


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.823 -0.128 -0.086
y -0.128 1.879 0.005
z -0.086 0.005 0.518


<r2> (average value of r2) Å2
<r2> 42.362
(<r2>)1/2 6.509