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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/STO-3G

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/STO-3G
 hartrees
Energy at 0K-167.594319
Energy at 298.15K 
HF Energy-167.594319
Nuclear repulsion energy69.312214
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/STO-3G
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' 4006 4006 14.13      
2 A' 3787 3787 43.12      
3 A' 3296 3296 21.00      
4 A' 1966 1966 149.46      
5 A' 1726 1726 26.81      
6 A' 1497 1497 1.57      
7 A' 1293 1293 87.32      
8 A' 1078 1078 7.06      
9 A' 545 545 5.96      
10 A" 1011 1011 0.32      
11 A" 574 574 9.16      
12 A" 298i 298i 277.45      

Unscaled Zero Point Vibrational Energy (zpe) 10240.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10240.7 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 M06-2X/STO-3G
ABC
2.33897 0.35698 0.30971

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
O2 1.227 0.266 0.000
N3 -0.954 -0.600 0.000
H4 -0.514 1.431 0.000
H5 -0.657 -1.587 0.000
H6 -1.965 -0.402 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23881.40941.11882.12842.1371
O21.23882.34662.09472.64263.2612
N31.40942.34662.07831.03081.0300
H41.11882.09472.07833.02162.3386
H52.12842.64261.03083.02161.7644
H62.13713.26121.03002.33861.7644

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 120.650 C1 N3 H6 121.571
O2 C1 N3 124.654 O2 C1 H4 125.295
N3 C1 H4 110.051 H5 N3 H6 117.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.174      
2 O -0.230      
3 N -0.405      
4 H 0.056      
5 H 0.204      
6 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.629 -0.641 0.000 2.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.025 -0.057 0.000
y -0.057 -13.774 0.000
z 0.000 0.000 -16.590
Traceless
 xyz
x -0.843 -0.057 0.000
y -0.057 2.533 0.000
z 0.000 0.000 -1.690
Polar
3z2-r2-3.380
x2-y2-2.251
xy-0.057
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.725 0.241 0.000
y 0.241 1.862 0.000
z 0.000 0.000 0.401


<r2> (average value of r2) Å2
<r2> 41.592
(<r2>)1/2 6.449

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-167.595420
Energy at 298.15K-167.599104
HF Energy-167.595420
Nuclear repulsion energy69.061219
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/STO-3G
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 3909 3909 3.97      
2 A 3701 3701 14.18      
3 A 3307 3307 18.35      
4 A 1965 1965 111.78      
5 A 1770 1770 15.97      
6 A 1498 1498 3.02      
7 A 1303 1303 58.80      
8 A 1123 1123 8.45      
9 A 995 995 0.87      
10 A 574 574 63.54      
11 A 530 530 112.09      
12 A 413 413 146.67      

Unscaled Zero Point Vibrational Energy (zpe) 10543.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10543.5 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 M06-2X/STO-3G
ABC
2.25660 0.35512 0.30975

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.179 0.404 0.003
O2 1.225 -0.257 0.013
N3 -1.133 -0.162 -0.094
H4 0.124 1.521 -0.004
H5 -1.185 -1.161 0.190
H6 -1.884 0.406 0.347

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.23761.43181.11812.08442.0908
O21.23762.36232.09122.58023.1961
N31.43182.36232.10191.04031.0395
H41.11812.09122.10192.99042.3223
H52.08442.58021.04032.99041.7235
H62.09083.19611.03952.32231.7235

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 114.017 C1 N3 H6 114.633
O2 C1 N3 124.339 O2 C1 H4 125.103
N3 C1 H4 110.435 H5 N3 H6 111.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.167      
2 O -0.216      
3 N -0.392      
4 H 0.060      
5 H 0.193      
6 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.127 0.527 1.148 2.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.723 0.716 -1.888
y 0.716 -14.316 -0.221
z -1.888 -0.221 -16.402
Traceless
 xyz
x -1.364 0.716 -1.888
y 0.716 2.246 -0.221
z -1.888 -0.221 -0.882
Polar
3z2-r2-1.765
x2-y2-2.407
xy0.716
xz-1.888
yz-0.221


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.710 -0.166 -0.090
y -0.166 1.848 0.004
z -0.090 0.004 0.495


<r2> (average value of r2) Å2
<r2> 41.763
(<r2>)1/2 6.462