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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-169.839664
Energy at 298.15K-169.843163
HF Energy-169.839664
Nuclear repulsion energy71.094623
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 B3PW91/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' 3734 3603 43.05      
2 A' 3582 3457 30.99      
3 A' 2931 2828 119.70      
4 A' 1847 1782 374.19      
5 A' 1584 1528 67.39      
6 A' 1409 1360 4.67      
7 A' 1279 1234 86.85      
8 A' 1051 1014 1.37      
9 A' 563 544 11.17      
10 A" 1044 1007 0.63      
11 A" 653 630 15.58      
12 A" 98 94 205.60      

Unscaled Zero Point Vibrational Energy (zpe) 9886.8 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9540.8 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 B3PW91/cc-pVDZ
ABC
2.44274 0.37794 0.32730

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 1.199 0.237 0.000
N3 -0.937 -0.565 0.000
H4 -0.467 1.434 0.000
H5 -0.637 -1.533 0.000
H6 -1.926 -0.355 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21251.35901.11812.05342.0750
O21.21252.28212.05132.55103.1801
N31.35902.28212.05441.01341.0104
H41.11812.05132.05442.97282.3084
H52.05342.55101.01342.97281.7460
H62.07503.18011.01042.30841.7460

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.173 C1 N3 H6 121.579
O2 C1 N3 125.019 O2 C1 H4 123.276
N3 C1 H4 111.705 H5 N3 H6 119.248
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.169      
2 O -0.272      
3 N -0.134      
4 H 0.006      
5 H 0.118      
6 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.720 -0.804 0.000 3.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.545 0.008 0.000
y 0.008 -14.627 0.000
z 0.000 0.000 -18.234
Traceless
 xyz
x -1.115 0.008 0.000
y 0.008 3.263 0.000
z 0.000 0.000 -2.148
Polar
3z2-r2-4.296
x2-y2-2.918
xy0.008
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.135 0.246 0.000
y 0.246 3.398 0.000
z 0.000 0.000 1.585


<r2> (average value of r2) Å2
<r2> 40.750
(<r2>)1/2 6.384

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-169.839664
Energy at 298.15K-169.843156
HF Energy-169.839664
Nuclear repulsion energy71.094748
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 B3PW91/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 3734 3603 43.10      
2 A 3582 3457 30.99      
3 A 2932 2829 119.59      
4 A 1847 1782 374.10      
5 A 1584 1528 67.37      
6 A 1409 1359 4.65      
7 A 1279 1234 86.72      
8 A 1051 1014 1.36      
9 A 1044 1008 0.64      
10 A 653 630 15.75      
11 A 563 544 11.19      
12 A 93 90 205.38      

Unscaled Zero Point Vibrational Energy (zpe) 9885.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9539.3 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 B3PW91/cc-pVDZ
ABC
2.44234 0.37797 0.32731

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.386 0.000
O2 1.197 -0.245 0.000
N3 -1.083 -0.159 -0.000
H4 0.125 1.503 -0.000
H5 -1.180 -1.168 0.000
H6 -1.913 0.418 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21261.35881.11802.05312.0750
O21.21262.28202.05112.55053.1800
N31.35882.28202.05471.01351.0104
H41.11802.05112.05472.97282.3089
H52.05312.55051.01352.97281.7462
H62.07503.18001.01042.30891.7462

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.150 C1 N3 H6 121.584
O2 C1 N3 125.011 O2 C1 H4 123.252
N3 C1 H4 111.737 H5 N3 H6 119.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.169      
2 O -0.272      
3 N -0.134      
4 H 0.006      
5 H 0.118      
6 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.743 0.698 0.000 3.807
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.103 1.047 -0.000
y 1.047 -15.068 0.000
z -0.000 0.000 -18.234
Traceless
 xyz
x -0.452 1.047 -0.000
y 1.047 2.600 0.000
z -0.000 0.000 -2.148
Polar
3z2-r2-4.297
x2-y2-2.035
xy1.047
xz-0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.200 -0.090 0.000
y -0.090 3.333 0.000
z 0.000 0.000 1.585


<r2> (average value of r2) Å2
<r2> 40.748
(<r2>)1/2 6.383