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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-169.711279
Energy at 298.15K-169.714698
HF Energy-169.711279
Nuclear repulsion energy70.526078
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 PBEPBE/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' 3620 3599 26.91      
2 A' 3468 3448 15.04      
3 A' 2819 2803 134.92      
4 A' 1786 1776 317.40      
5 A' 1525 1517 58.52      
6 A' 1359 1351 3.82      
7 A' 1238 1231 68.34      
8 A' 1013 1007 0.87      
9 A' 543 540 9.65      
10 A" 995 989 1.60      
11 A" 646 643 11.59      
12 A" 75 74 183.38      

Unscaled Zero Point Vibrational Energy (zpe) 9544.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9488.6 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 PBEPBE/cc-pVDZ
ABC
2.40333 0.37212 0.32223

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 1.210 0.237 0.000
N3 -0.945 -0.568 0.000
H4 -0.479 1.444 0.000
H5 -0.643 -1.544 0.000
H6 -1.941 -0.354 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22361.36771.12902.06792.0904
O21.22362.29992.07532.57033.2060
N31.36772.29992.06461.02191.0193
H41.12902.07532.06462.99222.3172
H52.06792.57031.02192.99221.7613
H62.09043.20601.01932.31721.7613

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.142 C1 N3 H6 121.578
O2 C1 N3 125.041 O2 C1 H4 123.754
N3 C1 H4 111.205 H5 N3 H6 119.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 O -0.232      
3 N -0.080      
4 H -0.012      
5 H 0.101      
6 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.563 -0.892 0.000 3.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.460 0.130 0.000
y 0.130 -14.914 0.000
z 0.000 0.000 -18.350
Traceless
 xyz
x -0.828 0.130 0.000
y 0.130 2.991 0.000
z 0.000 0.000 -2.163
Polar
3z2-r2-4.327
x2-y2-2.546
xy0.130
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.406 0.278 0.000
y 0.278 3.683 0.000
z 0.000 0.000 1.612


<r2> (average value of r2) Å2
<r2> 41.292
(<r2>)1/2 6.426

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-169.711278
Energy at 298.15K-169.714684
HF Energy-169.711278
Nuclear repulsion energy70.526406
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 PBEPBE/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 3621 3600 26.97      
2 A 3468 3448 15.04      
3 A 2821 2804 134.65      
4 A 1785 1775 317.25      
5 A 1525 1516 58.50      
6 A 1358 1350 3.80      
7 A 1239 1232 68.13      
8 A 1013 1007 0.85      
9 A 995 990 1.61      
10 A 647 643 11.79      
11 A 543 540 9.68      
12 A 68 67 183.12      

Unscaled Zero Point Vibrational Energy (zpe) 9540.9 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9485.5 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 PBEPBE/cc-pVDZ
ABC
2.40262 0.37218 0.32226

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.389 0.000
O2 1.208 -0.245 0.000
N3 -1.090 -0.161 -0.000
H4 0.113 1.517 -0.000
H5 -1.186 -1.179 0.000
H6 -1.928 0.418 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22391.36751.12882.06732.0902
O21.22392.29982.07502.56933.2060
N31.36752.29982.06491.02191.0192
H41.12882.07502.06492.99222.3179
H52.06732.56931.02192.99221.7616
H62.09023.20601.01922.31791.7616

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.101 C1 N3 H6 121.583
O2 C1 N3 125.025 O2 C1 H4 123.717
N3 C1 H4 111.259 H5 N3 H6 119.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 O -0.233      
3 N -0.079      
4 H -0.012      
5 H 0.101      
6 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 0.545 0.002 3.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.994 0.994 -0.004
y 0.994 -15.379 -0.000
z -0.004 -0.000 -18.350
Traceless
 xyz
x -0.129 0.994 -0.004
y 0.994 2.293 -0.000
z -0.004 -0.000 -2.163
Polar
3z2-r2-4.327
x2-y2-1.615
xy0.994
xz-0.004
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.496 -0.060 -0.000
y -0.060 3.593 0.000
z -0.000 0.000 1.612


<r2> (average value of r2) Å2
<r2> 41.289
(<r2>)1/2 6.426