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All results from a given calculation for CHONH2 (formamide)

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-169.868112
Energy at 298.15K-169.871764
HF Energy-169.868112
Nuclear repulsion energy70.281509
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 BLYP/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' 3615 3596 31.61      
2 A' 3472 3454 21.55      
3 A' 2877 2862 111.79      
4 A' 1718 1709 414.34      
5 A' 1572 1563 50.30      
6 A' 1371 1364 7.09      
7 A' 1221 1214 100.85      
8 A' 1013 1007 4.26      
9 A' 546 543 8.71      
10 A" 985 980 5.01      
11 A" 626 622 12.28      
12 A" 230 229 230.56      

Unscaled Zero Point Vibrational Energy (zpe) 9622.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 9571.5 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 BLYP/6-31+G**
ABC
2.39066 0.36889 0.31958

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 1.217 0.229 0.000
N3 -0.954 -0.564 0.000
H4 -0.447 1.447 0.000
H5 -0.664 -1.540 0.000
H6 -1.946 -0.343 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23251.37421.11482.07512.0927
O21.23252.31042.06232.58163.2143
N31.37422.31042.07341.01891.0170
H41.11482.06232.07342.99522.3347
H52.07512.58161.01892.99521.7549
H62.09273.21431.01702.33471.7549

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.512 C1 N3 H6 121.406
O2 C1 N3 124.740 O2 C1 H4 122.859
N3 C1 H4 112.400 H5 N3 H6 119.082
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.214      
2 O -0.461      
3 N -0.447      
4 H 0.101      
5 H 0.304      
6 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.968 -0.678 0.000 4.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.984 -0.020 0.000
y -0.020 -15.297 0.000
z 0.000 0.000 -19.502
Traceless
 xyz
x -1.585 -0.020 0.000
y -0.020 3.946 0.000
z 0.000 0.000 -2.361
Polar
3z2-r2-4.723
x2-y2-3.688
xy-0.020
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.366 0.383 0.000
y 0.383 4.082 0.000
z 0.000 0.000 2.640


<r2> (average value of r2) Å2
<r2> 42.149
(<r2>)1/2 6.492

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-169.868111
Energy at 298.15K-169.871752
HF Energy-169.868111
Nuclear repulsion energy70.282681
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 BLYP/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 3615 3596 31.57      
2 A 3472 3454 21.59      
3 A 2876 2861 111.94      
4 A 1718 1709 414.33      
5 A 1571 1563 50.32      
6 A 1371 1364 7.07      
7 A 1221 1215 100.93      
8 A 1013 1007 4.21      
9 A 986 981 5.02      
10 A 625 622 13.39      
11 A 545 543 8.72      
12 A 222 221 228.87      

Unscaled Zero Point Vibrational Energy (zpe) 9618.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 9567.5 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 BLYP/6-31+G**
ABC
2.39100 0.36889 0.31959

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.161 0.394 0.000
O2 -1.213 -0.249 0.000
N3 1.096 -0.161 -0.000
H4 -0.133 1.509 -0.000
H5 1.197 -1.175 0.000
H6 1.932 0.419 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23251.37411.11502.07502.0929
O21.23252.31042.06232.58153.2144
N31.37412.31042.07341.01891.0170
H41.11502.06232.07342.99512.3351
H52.07502.58151.01892.99511.7547
H62.09293.21441.01702.33511.7547

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.506 C1 N3 H6 121.436
O2 C1 N3 124.746 O2 C1 H4 122.853
N3 C1 H4 112.400 H5 N3 H6 119.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.214      
2 O -0.461      
3 N -0.447      
4 H 0.101      
5 H 0.304      
6 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.930 0.873 0.002 4.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.469 -1.278 0.004
y -1.278 -15.812 -0.000
z 0.004 -0.000 -19.502
Traceless
 xyz
x -0.812 -1.278 0.004
y -1.278 3.173 -0.000
z 0.004 -0.000 -2.361
Polar
3z2-r2-4.723
x2-y2-2.657
xy-1.278
xz0.004
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.450 0.176 0.000
y 0.176 3.998 -0.000
z 0.000 -0.000 2.640


<r2> (average value of r2) Å2
<r2> 42.148
(<r2>)1/2 6.492