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All results from a given calculation for CHONH2 (formamide)

using model chemistry: wB97X-D/cc-pVTZ

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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-169.905182
Energy at 298.15K-169.908902
HF Energy-169.905182
Nuclear repulsion energy71.516558
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 wB97X-D/cc-pVTZ
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' 3768 3603 44.40      
2 A' 3626 3467 38.33      
3 A' 2963 2833 98.02      
4 A' 1844 1763 411.93      
5 A' 1624 1553 70.50      
6 A' 1439 1376 6.01      
7 A' 1285 1228 108.32      
8 A' 1067 1020 4.14      
9 A' 574 549 11.59      
10 A" 1041 995 1.29      
11 A" 647 619 17.11      
12 A" 229 219 208.28      

Unscaled Zero Point Vibrational Energy (zpe) 10054.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9612.1 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 wB97X-D/cc-pVTZ
ABC
2.47263 0.38201 0.33089

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.191 0.240 0.000
N3 -0.932 -0.566 0.000
H4 -0.455 1.424 0.000
H5 -0.635 -1.526 0.000
H6 -1.912 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20421.35541.10452.04442.0639
O21.20422.27142.02732.54013.1608
N31.35542.27142.04671.00481.0019
H41.10452.02732.04672.95542.3026
H52.04442.54011.00482.95541.7309
H62.06393.16081.00192.30261.7309

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.295 C1 N3 H6 121.493
O2 C1 N3 125.000 O2 C1 H4 122.780
N3 C1 H4 112.219 H5 N3 H6 119.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.171      
2 O -0.330      
3 N -0.195      
4 H 0.034      
5 H 0.163      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.876 -0.698 0.000 3.939
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.076 -0.090 0.000
y -0.090 -14.626 0.000
z 0.000 0.000 -18.596
Traceless
 xyz
x -1.465 -0.090 0.000
y -0.090 3.710 0.000
z 0.000 0.000 -2.244
Polar
3z2-r2-4.489
x2-y2-3.450
xy-0.090
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.494 0.268 0.000
y 0.268 3.633 0.000
z 0.000 0.000 2.210


<r2> (average value of r2) Å2
<r2> 40.593
(<r2>)1/2 6.371

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-169.905137
Energy at 298.15K-169.908854
HF Energy-169.905137
Nuclear repulsion energy71.515622
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 wB97X-D/cc-pVTZ
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 3769 3604 44.52      
2 A 3626 3467 38.35      
3 A 2967 2837 98.88      
4 A 1841 1760 413.93      
5 A 1625 1553 70.12      
6 A 1420 1358 4.22      
7 A 1285 1229 108.40      
8 A 1067 1020 4.10      
9 A 1045 999 1.28      
10 A 644 615 14.01      
11 A 574 549 11.49      
12 A 228 218 211.26      

Unscaled Zero Point Vibrational Energy (zpe) 10045.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9603.4 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 wB97X-D/cc-pVTZ
ABC
2.47304 0.38199 0.33088

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.389 -0.001
O2 1.187 -0.247 0.005
N3 -1.078 -0.158 -0.028
H4 0.143 1.490 0.003
H5 -1.165 -1.155 0.056
H6 -1.893 0.412 0.100

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20691.35381.10182.03582.0559
O21.20692.26662.02662.52183.1504
N31.35382.26662.05081.00501.0021
H41.10182.02662.05082.95162.3056
H52.03582.52181.00502.95161.7280
H62.05593.15041.00212.30561.7280

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.580 C1 N3 H6 120.812
O2 C1 N3 124.438 O2 C1 H4 122.694
N3 C1 H4 112.864 H5 N3 H6 118.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.171      
2 O -0.331      
3 N -0.194      
4 H 0.035      
5 H 0.163      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.847 0.866 0.002 3.943
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.622 1.175 -0.002
y 1.175 -15.081 -0.002
z -0.002 -0.002 -18.596
Traceless
 xyz
x -0.784 1.175 -0.002
y 1.175 3.028 -0.002
z -0.002 -0.002 -2.244
Polar
3z2-r2-4.488
x2-y2-2.541
xy1.175
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.555 -0.122 0.000
y -0.122 3.572 0.000
z 0.000 0.000 2.210


<r2> (average value of r2) Å2
<r2> 40.593
(<r2>)1/2 6.371