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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-169.852095
Energy at 298.15K-169.855907
HF Energy-169.852095
Nuclear repulsion energy71.229374
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/aug-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' 3768 3768 59.45      
2 A' 3614 3614 51.45      
3 A' 3054 3054 79.53      
4 A' 1833 1833 462.39      
5 A' 1611 1611 74.23      
6 A' 1413 1413 4.86      
7 A' 1278 1278 116.08      
8 A' 1060 1060 3.58      
9 A' 570 570 12.49      
10 A" 1050 1050 3.34      
11 A" 655 655 17.62      
12 A" 299 299 209.70      

Unscaled Zero Point Vibrational Energy (zpe) 10103.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10103.1 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 M06-2X/aug-cc-pVDZ
ABC
2.43083 0.38030 0.32885

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 1.196 0.229 0.000
N3 -0.938 -0.561 0.000
H4 -0.442 1.439 0.000
H5 -0.638 -1.525 0.000
H6 -1.922 -0.347 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21141.35911.10842.04942.0699
O21.21142.27532.03642.53733.1702
N31.35912.27532.06071.00991.0067
H41.10842.03642.06072.97072.3192
H52.04942.53731.00992.97071.7429
H62.06993.17021.00672.31921.7429

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.051 C1 N3 H6 121.352
O2 C1 N3 124.440 O2 C1 H4 122.697
N3 C1 H4 112.863 H5 N3 H6 119.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.801      
2 O -0.467      
3 N 0.105      
4 H -0.284      
5 H -0.087      
6 H -0.068      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.920 -0.589 0.000 3.964
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.687 -0.110 0.000
y -0.110 -14.830 0.000
z 0.000 0.000 -19.128
Traceless
 xyz
x -1.708 -0.110 0.000
y -0.110 4.077 0.000
z 0.000 0.000 -2.369
Polar
3z2-r2-4.739
x2-y2-3.857
xy-0.110
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.020 0.325 -0.000
y 0.325 4.007 0.000
z -0.000 0.000 2.867


<r2> (average value of r2) Å2
<r2> 41.065
(<r2>)1/2 6.408

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-169.852107
Energy at 298.15K-169.855856
HF Energy-169.852107
Nuclear repulsion energy71.232577
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/aug-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 3768 3768 59.83      
2 A 3615 3615 52.65      
3 A 3039 3039 81.50      
4 A 1834 1834 467.23      
5 A 1614 1614 74.09      
6 A 1411 1411 4.72      
7 A 1279 1279 115.36      
8 A 1060 1060 3.21      
9 A 1055 1055 3.34      
10 A 642 642 16.26      
11 A 570 570 12.46      
12 A 255 255 211.58      

Unscaled Zero Point Vibrational Energy (zpe) 10070.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10070.3 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/aug-cc-pVDZ
ABC
2.43065 0.38038 0.32891

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.390 0.000
O2 1.192 -0.248 -0.000
N3 -1.081 -0.158 -0.000
H4 0.144 1.498 0.000
H5 -1.173 -1.164 0.001
H6 -1.908 0.416 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21171.35881.10832.04882.0701
O21.21172.27512.03632.53653.1703
N31.35882.27512.06071.00971.0067
H41.10832.03632.06072.97032.3201
H52.04882.53651.00972.97031.7425
H62.07013.17031.00672.32011.7425

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.030 C1 N3 H6 121.398
O2 C1 N3 124.425 O2 C1 H4 122.682
N3 C1 H4 112.893 H5 N3 H6 119.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.801      
2 O -0.468      
3 N 0.105      
4 H -0.283      
5 H -0.087      
6 H -0.068      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.848 0.962 0.003 3.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.196 1.290 -0.005
y 1.290 -15.320 -0.002
z -0.005 -0.002 -19.128
Traceless
 xyz
x -0.972 1.290 -0.005
y 1.290 3.342 -0.002
z -0.005 -0.002 -2.370
Polar
3z2-r2-4.740
x2-y2-2.876
xy1.290
xz-0.005
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.090 -0.132 0.000
y -0.132 3.941 -0.000
z 0.000 -0.000 2.863


<r2> (average value of r2) Å2
<r2> 41.059
(<r2>)1/2 6.408