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All results from a given calculation for CHONH2 (formamide)

using model chemistry: BLYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-169.851423
Energy at 298.15K-169.854843
HF Energy-169.851423
Nuclear repulsion energy70.374642
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/6-31G**
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' 3622 3594 21.73      
2 A' 3478 3451 14.89      
3 A' 2844 2822 122.44      
4 A' 1761 1747 299.96      
5 A' 1570 1558 52.66      
6 A' 1388 1377 5.10      
7 A' 1227 1217 81.64      
8 A' 1013 1005 2.65      
9 A' 542 538 9.82      
10 A" 999 991 0.69      
11 A" 640 635 15.14      
12 A" 81 80 225.00      

Unscaled Zero Point Vibrational Energy (zpe) 9581.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 9508.0 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/6-31G**
ABC
2.40428 0.36944 0.32023

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 1.214 0.236 0.000
N3 -0.950 -0.568 0.000
H4 -0.467 1.440 0.000
H5 -0.651 -1.541 0.000
H6 -1.944 -0.356 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22851.37381.11792.06962.0943
O21.22852.30882.06762.57553.2127
N31.37382.30882.06531.01751.0159
H41.11792.06762.06532.98612.3248
H52.06962.57551.01752.98611.7538
H62.09433.21271.01592.32481.7538

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.120 C1 N3 H6 121.690
O2 C1 N3 124.953 O2 C1 H4 123.495
N3 C1 H4 111.552 H5 N3 H6 119.190
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 O -0.423      
3 N -0.510      
4 H 0.047      
5 H 0.260      
6 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.607 -0.831 0.000 3.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.638 0.076 0.000
y 0.076 -14.804 0.000
z 0.000 0.000 -18.382
Traceless
 xyz
x -1.045 0.076 0.000
y 0.076 3.206 0.000
z 0.000 0.000 -2.161
Polar
3z2-r2-4.322
x2-y2-2.834
xy0.076
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.409 0.321 0.000
y 0.321 3.510 0.000
z 0.000 0.000 1.482


<r2> (average value of r2) Å2
<r2> 41.469
(<r2>)1/2 6.440

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-169.851423
Energy at 298.15K-169.854824
HF Energy-169.851423
Nuclear repulsion energy70.375753
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/6-31G**
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 3622 3594 21.71      
2 A 3478 3451 14.90      
3 A 2844 2823 122.42      
4 A 1761 1747 299.91      
5 A 1570 1558 52.65      
6 A 1388 1377 5.07      
7 A 1227 1218 81.67      
8 A 1012 1005 2.63      
9 A 999 991 0.70      
10 A 640 635 15.51      
11 A 542 538 9.83      
12 A 71 70 224.57      

Unscaled Zero Point Vibrational Energy (zpe) 9577.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 9503.3 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 BLYP/6-31G**
ABC
2.40395 0.36948 0.32026

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.162 0.392 0.000
O2 -1.212 -0.247 0.000
N3 1.095 -0.161 -0.000
H4 -0.120 1.509 -0.000
H5 1.190 -1.174 0.000
H6 1.932 0.415 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22851.37381.11792.06932.0944
O21.22852.30872.06762.57503.2127
N31.37382.30872.06541.01751.0159
H41.11792.06762.06542.98602.3252
H52.06932.57501.01752.98601.7539
H62.09443.21271.01592.32521.7539

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.095 C1 N3 H6 121.707
O2 C1 N3 124.945 O2 C1 H4 123.490
N3 C1 H4 111.565 H5 N3 H6 119.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 O -0.423      
3 N -0.510      
4 H 0.047      
5 H 0.260      
6 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.651 0.614 0.002 3.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.169 -1.056 0.003
y -1.056 -15.273 -0.000
z 0.003 -0.000 -18.382
Traceless
 xyz
x -0.341 -1.056 0.003
y -1.056 2.503 -0.000
z 0.003 -0.000 -2.161
Polar
3z2-r2-4.322
x2-y2-1.896
xy-1.056
xz0.003
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.504 0.091 0.000
y 0.091 3.416 0.000
z 0.000 0.000 1.482


<r2> (average value of r2) Å2
<r2> 41.467
(<r2>)1/2 6.439