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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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 HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-169.730831
Energy at 298.15K-169.734461
HF Energy-169.730831
Nuclear repulsion energy71.465337
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 HSEh1PBE/6-31G(2df,p)
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' 3783 3623 44.82      
2 A' 3637 3483 36.79      
3 A' 2951 2826 101.01      
4 A' 1865 1786 355.80      
5 A' 1619 1550 70.33      
6 A' 1432 1371 3.49      
7 A' 1289 1234 91.77      
8 A' 1060 1015 1.91      
9 A' 564 540 11.36      
10 A" 1061 1016 0.23      
11 A" 655 627 15.49      
12 A" 174 167 207.79      

Unscaled Zero Point Vibrational Energy (zpe) 10043.8 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9618.9 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 HSEh1PBE/6-31G(2df,p)
ABC
2.47139 0.38148 0.33047

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.192 0.238 0.000
N3 -0.933 -0.565 0.000
H4 -0.465 1.425 0.000
H5 -0.633 -1.525 0.000
H6 -1.914 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20581.35401.10972.04242.0651
O21.20582.27162.03812.53783.1632
N31.35402.27162.04371.00581.0030
H41.10972.03812.04372.95442.2977
H52.04242.53781.00582.95441.7327
H62.06513.16321.00302.29771.7327

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.139 C1 N3 H6 121.652
O2 C1 N3 124.999 O2 C1 H4 123.288
N3 C1 H4 111.713 H5 N3 H6 119.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.179      
2 O -0.323      
3 N -0.517      
4 H 0.092      
5 H 0.286      
6 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.680 -0.779 0.000 3.761
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.535 -0.047 0.000
y -0.047 -14.514 0.000
z 0.000 0.000 -18.265
Traceless
 xyz
x -1.145 -0.047 0.000
y -0.047 3.386 0.000
z 0.000 0.000 -2.241
Polar
3z2-r2-4.482
x2-y2-3.021
xy-0.047
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.190 0.284 0.000
y 0.284 3.476 0.000
z 0.000 0.000 1.864


<r2> (average value of r2) Å2
<r2> 40.431
(<r2>)1/2 6.359

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-169.730829
Energy at 298.15K-169.734452
HF Energy-169.730829
Nuclear repulsion energy71.463304
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 HSEh1PBE/6-31G(2df,p)
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 3783 3623 44.98      
2 A 3637 3483 36.77      
3 A 2953 2828 100.93      
4 A 1864 1785 355.95      
5 A 1618 1550 70.24      
6 A 1431 1371 3.50      
7 A 1289 1235 91.44      
8 A 1061 1016 0.23      
9 A 1060 1016 1.86      
10 A 655 627 15.47      
11 A 564 540 11.37      
12 A 170 162 207.76      

Unscaled Zero Point Vibrational Energy (zpe) 10042.3 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9617.5 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 HSEh1PBE/6-31G(2df,p)
ABC
2.47240 0.38141 0.33044

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 0.000
O2 1.191 -0.244 0.000
N3 -1.079 -0.158 -0.000
H4 0.126 1.493 0.000
H5 -1.175 -1.159 0.000
H6 -1.903 0.414 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20601.35381.10952.04182.0649
O21.20602.27192.03782.53743.1635
N31.35382.27192.04361.00581.0030
H41.10952.03782.04362.95402.2977
H52.04182.53741.00582.95401.7332
H62.06493.16351.00302.29771.7332

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.096 C1 N3 H6 121.645
O2 C1 N3 125.023 O2 C1 H4 123.242
N3 C1 H4 111.735 H5 N3 H6 119.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.179      
2 O -0.323      
3 N -0.517      
4 H 0.092      
5 H 0.286      
6 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.696 0.713 0.002 3.764
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.113 1.048 -0.004
y 1.048 -14.937 -0.001
z -0.004 -0.001 -18.265
Traceless
 xyz
x -0.512 1.048 -0.004
y 1.048 2.752 -0.001
z -0.004 -0.001 -2.240
Polar
3z2-r2-4.480
x2-y2-2.176
xy1.048
xz-0.004
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.286 -0.058 0.000
y -0.058 3.380 0.000
z 0.000 0.000 1.863


<r2> (average value of r2) Å2
<r2> 40.433
(<r2>)1/2 6.359