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All results from a given calculation for CHONH2 (formamide)

using model chemistry: M06-2X/aug-cc-pVTZ

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 M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-169.894384
Energy at 298.15K-169.898129
HF Energy-169.894384
Nuclear repulsion energy71.511883
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-pVTZ
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' 3758 3591 61.79      
2 A' 3612 3452 53.05      
3 A' 3045 2910 71.15      
4 A' 1837 1755 462.37      
5 A' 1614 1542 75.75      
6 A' 1433 1369 5.20      
7 A' 1277 1221 125.95      
8 A' 1062 1015 4.56      
9 A' 574 548 12.29      
10 A" 1058 1011 1.82      
11 A" 645 616 18.25      
12 A" 247 236 209.57      

Unscaled Zero Point Vibrational Energy (zpe) 10079.6 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9633.0 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-pVTZ
ABC
2.46123 0.38262 0.33114

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.190 0.237 0.000
N3 -0.932 -0.565 0.000
H4 -0.448 1.427 0.000
H5 -0.633 -1.526 0.000
H6 -1.914 -0.357 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20421.35611.10282.04622.0652
O21.20422.26912.02512.53653.1603
N31.35612.26912.05041.00651.0031
H41.10282.02512.05042.95922.3091
H52.04622.53651.00652.95921.7338
H62.06523.16031.00312.30911.7338

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.274 C1 N3 H6 121.467
O2 C1 N3 124.713 O2 C1 H4 122.696
N3 C1 H4 112.591 H5 N3 H6 119.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.023      
2 O -0.609      
3 N -0.319      
4 H 0.522      
5 H 0.217      
6 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.927 -0.596 0.000 3.971
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.694 -0.137 0.000
y -0.137 -14.855 0.000
z 0.000 0.000 -19.056
Traceless
 xyz
x -1.738 -0.137 0.000
y -0.137 4.020 0.000
z 0.000 0.000 -2.282
Polar
3z2-r2-4.564
x2-y2-3.839
xy-0.137
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.006 0.332 0.000
y 0.332 4.030 0.000
z 0.000 0.000 2.890


<r2> (average value of r2) Å2
<r2> 40.844
(<r2>)1/2 6.391

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-169.894362
Energy at 298.15K-169.898024
HF Energy-169.894362
Nuclear repulsion energy71.511039
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-pVTZ
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 3756 3589 62.28      
2 A 3612 3452 53.47      
3 A 3032 2897 72.06      
4 A 1835 1754 466.47      
5 A 1613 1541 76.48      
6 A 1425 1362 4.61      
7 A 1277 1221 125.50      
8 A 1064 1017 1.86      
9 A 1060 1013 4.23      
10 A 631 603 16.59      
11 A 573 547 12.22      
12 A 195 187 211.18      

Unscaled Zero Point Vibrational Energy (zpe) 10035.3 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9590.8 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-pVTZ
ABC
2.46036 0.38267 0.33116

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.387 -0.000
O2 1.188 -0.247 -0.000
N3 -1.078 -0.157 -0.000
H4 0.144 1.489 0.000
H5 -1.174 -1.159 0.001
H6 -1.901 0.417 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20561.35481.10152.04332.0632
O21.20562.26812.02482.53183.1592
N31.35482.26812.05011.00621.0029
H41.10152.02482.05012.95722.3086
H52.04332.53181.00622.95721.7354
H62.06323.15921.00292.30861.7354

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.127 C1 N3 H6 121.389
O2 C1 N3 124.604 O2 C1 H4 122.650
N3 C1 H4 112.746 H5 N3 H6 119.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.023      
2 O -0.609      
3 N -0.317      
4 H 0.521      
5 H 0.217      
6 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.852 0.971 0.003 3.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.214 1.275 -0.004
y 1.275 -15.331 -0.002
z -0.004 -0.002 -19.057
Traceless
 xyz
x -1.020 1.275 -0.004
y 1.275 3.304 -0.002
z -0.004 -0.002 -2.284
Polar
3z2-r2-4.568
x2-y2-2.883
xy1.275
xz-0.004
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.092 -0.117 0.000
y -0.117 3.954 -0.000
z 0.000 -0.000 2.888


<r2> (average value of r2) Å2
<r2> 40.842
(<r2>)1/2 6.391