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All results from a given calculation for CHONH2 (formamide)

using model chemistry: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-169.021722
Energy at 298.15K-169.025411
HF Energy-169.021722
Nuclear repulsion energy71.052026
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 LSDA/cc-pVDZ
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' 3624 3584 40.78      
2 A' 3468 3430 23.77      
3 A' 2818 2787 124.79      
4 A' 1835 1815 318.97      
5 A' 1506 1490 84.86      
6 A' 1347 1332 3.04      
7 A' 1258 1245 47.27      
8 A' 1013 1002 0.00      
9 A' 541 535 10.88      
10 A" 998 987 1.32      
11 A" 657 649 16.33      
12 A" 240 237 192.56      

Unscaled Zero Point Vibrational Energy (zpe) 9652.3 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9546.1 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 LSDA/cc-pVDZ
ABC
2.41636 0.37977 0.32819

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.200 0.227 0.000
N3 -0.937 -0.557 0.000
H4 -0.472 1.446 0.000
H5 -0.628 -1.533 0.000
H6 -1.935 -0.340 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21451.35211.13132.04902.0777
O21.21452.27642.06842.53753.1852
N31.35212.27642.05591.02401.0206
H41.13132.06842.05592.98272.3081
H52.04902.53751.02402.98271.7695
H62.07773.18521.02062.30811.7695

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.513 C1 N3 H6 121.619
O2 C1 N3 124.891 O2 C1 H4 123.665
N3 C1 H4 111.444 H5 N3 H6 119.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.044      
2 O -0.207      
3 N -0.112      
4 H 0.013      
5 H 0.132      
6 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.651 -0.924 0.000 3.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.409 0.147 0.000
y 0.147 -14.866 0.000
z 0.000 0.000 -18.428
Traceless
 xyz
x -0.761 0.147 0.000
y 0.147 3.053 0.000
z 0.000 0.000 -2.291
Polar
3z2-r2-4.582
x2-y2-2.543
xy0.147
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.352 0.230 0.000
y 0.230 3.687 0.000
z 0.000 0.000 1.607


<r2> (average value of r2) Å2
<r2> 40.766
(<r2>)1/2 6.385

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-169.021722
Energy at 298.15K-169.025410
HF Energy-169.021722
Nuclear repulsion energy71.053951
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 LSDA/cc-pVDZ
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 3624 3584 40.83      
2 A 3468 3430 23.78      
3 A 2819 2788 124.65      
4 A 1835 1814 318.79      
5 A 1506 1489 84.90      
6 A 1347 1332 3.01      
7 A 1259 1245 47.13      
8 A 1013 1002 0.00      
9 A 998 987 1.33      
10 A 657 650 16.42      
11 A 541 535 10.92      
12 A 239 236 192.42      

Unscaled Zero Point Vibrational Energy (zpe) 9652.9 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9546.7 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 LSDA/cc-pVDZ
ABC
2.41569 0.37985 0.32823

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.158 0.387 -0.000
O2 1.196 -0.243 0.000
N3 -1.078 -0.161 0.000
H4 0.110 1.517 0.000
H5 -1.159 -1.182 0.000
H6 -1.920 0.416 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21471.35201.13122.04842.0777
O21.21472.27622.06822.53643.1852
N31.35202.27622.05621.02401.0205
H41.13122.06822.05622.98262.3090
H52.04842.53641.02402.98261.7696
H62.07773.18521.02052.30901.7696

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.465 C1 N3 H6 121.641
O2 C1 N3 124.872 O2 C1 H4 123.640
N3 C1 H4 111.487 H5 N3 H6 119.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.044      
2 O -0.207      
3 N -0.112      
4 H 0.013      
5 H 0.132      
6 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.729 0.524 -0.000 3.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.944 0.994 0.000
y 0.994 -15.330 0.000
z 0.000 0.000 -18.428
Traceless
 xyz
x -0.065 0.994 0.000
y 0.994 2.356 0.000
z 0.000 0.000 -2.291
Polar
3z2-r2-4.582
x2-y2-1.613
xy0.994
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.417 -0.068 0.000
y -0.068 3.621 0.000
z 0.000 0.000 1.607


<r2> (average value of r2) Å2
<r2> 40.761
(<r2>)1/2 6.384