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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at M06-2X/cc-pVDZ
 hartrees
Energy at 0K-169.832759
Energy at 298.15K-169.836379
HF Energy-169.832759
Nuclear repulsion energy71.256032
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 M06-2X/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' 3760 3760 58.21      
2 A' 3605 3605 47.71      
3 A' 3031 3031 105.64      
4 A' 1884 1884 410.62      
5 A' 1584 1584 85.24      
6 A' 1422 1422 4.98      
7 A' 1284 1284 99.96      
8 A' 1059 1059 1.96      
9 A' 572 572 12.38      
10 A" 1062 1062 0.55      
11 A" 662 662 17.86      
12 A" 160 160 218.04      

Unscaled Zero Point Vibrational Energy (zpe) 10041.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10041.6 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 M06-2X/cc-pVDZ
ABC
2.43949 0.38037 0.32906

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.194 0.237 0.000
N3 -0.934 -0.566 0.000
H4 -0.461 1.435 0.000
H5 -0.626 -1.531 0.000
H6 -1.922 -0.360 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20771.35891.11412.04972.0747
O21.20772.27472.04282.53763.1729
N31.35892.27472.05601.01311.0095
H41.11412.04282.05602.97052.3139
H52.04972.53761.01312.97051.7475
H62.07473.17291.00952.31391.7475

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.842 C1 N3 H6 121.632
O2 C1 N3 124.713 O2 C1 H4 123.188
N3 C1 H4 112.099 H5 N3 H6 119.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.191      
2 O -0.281      
3 N -0.159      
4 H 0.006      
5 H 0.124      
6 H 0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.740 -0.717 0.000 3.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.682 -0.077 0.000
y -0.077 -14.600 0.000
z 0.000 0.000 -18.351
Traceless
 xyz
x -1.206 -0.077 0.000
y -0.077 3.417 0.000
z 0.000 0.000 -2.210
Polar
3z2-r2-4.421
x2-y2-3.082
xy-0.077
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.036 0.244 0.000
y 0.244 3.272 0.000
z 0.000 0.000 1.576


<r2> (average value of r2) Å2
<r2> 40.641
(<r2>)1/2 6.375

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/cc-pVDZ
 hartrees
Energy at 0K-169.832766
Energy at 298.15K-169.836387
HF Energy-169.832766
Nuclear repulsion energy71.248681
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 M06-2X/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 3752 3752 58.58      
2 A 3599 3599 48.15      
3 A 3013 3013 108.03      
4 A 1882 1882 412.48      
5 A 1585 1585 83.65      
6 A 1421 1421 4.96      
7 A 1286 1286 99.29      
8 A 1067 1067 0.96      
9 A 1059 1059 1.50      
10 A 659 659 18.01      
11 A 572 572 12.27      
12 A 161 161 221.09      

Unscaled Zero Point Vibrational Energy (zpe) 10027.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10027.3 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 M06-2X/cc-pVDZ
ABC
2.43833 0.38027 0.32904

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.387 0.000
O2 1.192 -0.246 0.002
N3 -1.082 -0.158 -0.014
H4 0.134 1.501 0.000
H5 -1.169 -1.166 0.029
H6 -1.909 0.416 0.049

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20801.35921.11392.04732.0736
O21.20802.27542.04232.53473.1718
N31.35922.27542.05661.01321.0096
H41.11392.04232.05662.96892.3139
H52.04732.53471.01322.96891.7473
H62.07363.17181.00962.31391.7473

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.576 C1 N3 H6 121.479
O2 C1 N3 124.725 O2 C1 H4 123.132
N3 C1 H4 112.140 H5 N3 H6 119.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.191      
2 O -0.281      
3 N -0.159      
4 H 0.006      
5 H 0.124      
6 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.713 0.797 0.160 3.800
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.297 1.045 -0.293
y 1.045 -15.014 -0.029
z -0.293 -0.029 -18.346
Traceless
 xyz
x -0.617 1.045 -0.293
y 1.045 2.808 -0.029
z -0.293 -0.029 -2.191
Polar
3z2-r2-4.381
x2-y2-2.283
xy1.045
xz-0.293
yz-0.029


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.086 -0.105 -0.005
y -0.105 3.232 -0.001
z -0.005 -0.001 1.578


<r2> (average value of r2) Å2
<r2> 40.644
(<r2>)1/2 6.375