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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-169.864729
Energy at 298.15K-169.868401
HF Energy-169.864729
Nuclear repulsion energy71.003139
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 B97D3/6-311+G(3df,2p)
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' 3660 3612 30.22      
2 A' 3518 3472 19.46      
3 A' 2861 2824 115.65      
4 A' 1750 1727 397.89      
5 A' 1583 1563 51.16      
6 A' 1386 1368 5.42      
7 A' 1233 1217 98.58      
8 A' 1024 1011 4.87      
9 A' 554 547 9.24      
10 A" 1005 992 3.68      
11 A" 636 628 10.77      
12 A" 226 223 191.36      

Unscaled Zero Point Vibrational Energy (zpe) 9717.5 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9591.2 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 B97D3/6-311+G(3df,2p)
ABC
2.44284 0.37623 0.32602

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.201 0.237 0.000
N3 -0.940 -0.567 0.000
H4 -0.459 1.432 0.000
H5 -0.649 -1.534 0.000
H6 -1.925 -0.352 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21531.36291.11142.05902.0735
O21.21532.28742.04562.56153.1810
N31.36292.28742.05621.01001.0078
H41.11142.04562.05622.97242.3089
H52.05902.56151.01002.97241.7393
H62.07353.18101.00782.30891.7393

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.645 C1 N3 H6 121.283
O2 C1 N3 124.960 O2 C1 H4 123.030
N3 C1 H4 112.011 H5 N3 H6 119.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.715      
2 O -0.620      
3 N -0.523      
4 H 0.101      
5 H 0.170      
6 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.815 -0.732 0.000 3.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.625 0.012 0.000
y 0.012 -15.076 0.000
z 0.000 0.000 -19.012
Traceless
 xyz
x -1.581 0.012 0.000
y 0.012 3.742 0.000
z 0.000 0.000 -2.162
Polar
3z2-r2-4.323
x2-y2-3.549
xy0.012
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.363 0.363 0.000
y 0.363 4.343 0.000
z 0.000 0.000 2.977


<r2> (average value of r2) Å2
<r2> 41.329
(<r2>)1/2 6.429

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-169.864727
Energy at 298.15K-169.868389
HF Energy-169.864727
Nuclear repulsion energy71.005988
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 B97D3/6-311+G(3df,2p)
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 3660 3613 30.18      
2 A 3518 3473 19.53      
3 A 2862 2825 115.63      
4 A 1749 1727 397.99      
5 A 1583 1563 51.04      
6 A 1385 1367 5.35      
7 A 1234 1217 98.42      
8 A 1024 1011 4.77      
9 A 1005 992 3.69      
10 A 636 627 11.30      
11 A 554 547 9.26      
12 A 219 216 190.36      

Unscaled Zero Point Vibrational Energy (zpe) 9714.5 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9588.3 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 B97D3/6-311+G(3df,2p)
ABC
2.44298 0.37628 0.32606

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.387 -0.000
O2 1.200 -0.246 -0.000
N3 -1.086 -0.159 0.000
H4 0.132 1.498 -0.000
H5 -1.192 -1.163 -0.001
H6 -1.911 0.421 -0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21541.36261.11122.05862.0733
O21.21542.28732.04522.56123.1809
N31.36262.28732.05631.01001.0078
H41.11122.04522.05632.97232.3093
H52.05862.56121.01002.97231.7393
H62.07333.18091.00782.30931.7393

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.638 C1 N3 H6 121.283
O2 C1 N3 124.957 O2 C1 H4 122.993
N3 C1 H4 112.050 H5 N3 H6 119.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.715      
2 O -0.621      
3 N -0.523      
4 H 0.101      
5 H 0.170      
6 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.803 0.802 -0.002 3.886
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.084 1.276 0.005
y 1.276 -15.616 0.001
z 0.005 0.001 -19.012
Traceless
 xyz
x -0.770 1.276 0.005
y 1.276 2.932 0.001
z 0.005 0.001 -2.161
Polar
3z2-r2-4.323
x2-y2-2.468
xy1.276
xz0.005
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.468 -0.110 -0.000
y -0.110 4.237 0.000
z -0.000 0.000 2.977


<r2> (average value of r2) Å2
<r2> 41.326
(<r2>)1/2 6.429