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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP/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 B2PLYP/6-31G
 hartrees
Energy at 0K-169.617217
Energy at 298.15K-169.621234
HF Energy-169.504181
Nuclear repulsion energy70.193546
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 B2PLYP/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' 3761 3761 33.18      
2 A' 3616 3616 35.74      
3 A' 3055 3055 96.46      
4 A' 1730 1730 318.63      
5 A' 1680 1680 26.71      
6 A' 1437 1437 20.47      
7 A' 1301 1301 100.55      
8 A' 1078 1078 3.61      
9 A' 566 566 11.72      
10 A" 1048 1048 0.18      
11 A" 671 671 181.45      
12 A" 517 517 242.79      

Unscaled Zero Point Vibrational Energy (zpe) 10228.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10228.9 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 B2PLYP/6-31G
ABC
2.39771 0.36708 0.31834

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 1.228 0.200 0.000
N3 -0.968 -0.541 0.000
H4 -0.409 1.446 0.000
H5 -0.695 -1.512 0.000
H6 -1.947 -0.309 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24901.36831.09872.05942.0815
O21.24902.31802.05752.57553.2164
N31.36832.31802.06391.00891.0066
H41.09872.05752.06392.97202.3337
H52.05942.57551.00892.97201.7367
H62.08153.21641.00662.33371.7367

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.297 C1 N3 H6 121.699
O2 C1 N3 124.598 O2 C1 H4 122.285
N3 C1 H4 113.117 H5 N3 H6 119.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.371      
2 O -0.446      
3 N -0.723      
4 H 0.121      
5 H 0.343      
6 H 0.334      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.102 -0.597 0.000 4.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.584 -0.005 0.000
y -0.005 -14.783 0.000
z 0.000 0.000 -18.779
Traceless
 xyz
x -1.802 -0.005 0.000
y -0.005 3.898 0.000
z 0.000 0.000 -2.096
Polar
3z2-r2-4.192
x2-y2-3.800
xy-0.005
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.303 0.267 0.000
y 0.267 3.054 0.000
z 0.000 0.000 1.175


<r2> (average value of r2) Å2
<r2> 41.862
(<r2>)1/2 6.470

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-169.617217
Energy at 298.15K-169.621235
HF Energy-169.504181
Nuclear repulsion energy70.197270
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 B2PLYP/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 3760 3760 33.29      
2 A 3615 3615 35.72      
3 A 3055 3055 96.52      
4 A 1730 1730 318.92      
5 A 1679 1679 26.60      
6 A 1437 1437 20.59      
7 A 1302 1302 100.17      
8 A 1078 1078 3.52      
9 A 1048 1048 0.18      
10 A 672 672 179.80      
11 A 566 566 11.74      
12 A 516 516 244.38      

Unscaled Zero Point Vibrational Energy (zpe) 10228.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10228.9 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 B2PLYP/6-31G
ABC
2.39775 0.36715 0.31839

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.151 0.399 -0.000
O2 1.220 -0.248 0.000
N3 -1.097 -0.163 -0.000
H4 0.129 1.497 0.000
H5 -1.185 -1.168 0.000
H6 -1.930 0.401 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24911.36801.09872.05882.0810
O21.24912.31792.05762.57473.2161
N31.36802.31792.06371.00901.0067
H41.09872.05762.06372.97162.3329
H52.05882.57471.00902.97161.7375
H62.08103.21611.00672.33291.7375

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.255 C1 N3 H6 121.666
O2 C1 N3 124.601 O2 C1 H4 122.283
N3 C1 H4 113.116 H5 N3 H6 119.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.371      
2 O -0.447      
3 N -0.723      
4 H 0.121      
5 H 0.343      
6 H 0.334      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.048 0.894 0.003 4.146
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.114 1.252 -0.007
y 1.252 -15.255 -0.000
z -0.007 -0.000 -18.779
Traceless
 xyz
x -1.097 1.252 -0.007
y 1.252 3.191 -0.000
z -0.007 -0.000 -2.095
Polar
3z2-r2-4.189
x2-y2-2.859
xy1.252
xz-0.007
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.323 -0.214 0.000
y -0.214 3.033 0.000
z 0.000 0.000 1.175


<r2> (average value of r2) Å2
<r2> 41.857
(<r2>)1/2 6.470