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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-169.870772
Energy at 298.15K-169.874477
HF Energy-169.870772
Nuclear repulsion energy71.317736
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 B3PW91/6-311G*
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' 3748 3608 28.98      
2 A' 3610 3475 24.25      
3 A' 2942 2833 128.29      
4 A' 1841 1773 402.70      
5 A' 1652 1591 68.08      
6 A' 1428 1375 5.45      
7 A' 1283 1235 100.22      
8 A' 1067 1027 3.98      
9 A' 567 546 11.50      
10 A" 1042 1003 0.68      
11 A" 660 636 22.63      
12 A" 224 215 269.07      

Unscaled Zero Point Vibrational Energy (zpe) 10032.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9658.2 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 B3PW91/6-311G*
ABC
2.47658 0.37899 0.32869

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.195 0.243 0.000
N3 -0.935 -0.568 0.000
H4 -0.460 1.425 0.000
H5 -0.637 -1.530 0.000
H6 -1.919 -0.363 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20771.35751.10872.04802.0712
O21.20772.27882.03442.54913.1722
N31.35752.27882.04871.00731.0049
H41.10872.03442.04872.96042.3079
H52.04802.54911.00732.96041.7331
H62.07123.17221.00492.30791.7331

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.271 C1 N3 H6 121.795
O2 C1 N3 125.241 O2 C1 H4 122.809
N3 C1 H4 111.950 H5 N3 H6 118.934
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.230      
2 O -0.361      
3 N -0.740      
4 H 0.150      
5 H 0.360      
6 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.852 -0.783 0.000 3.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.801 -0.085 0.000
y -0.085 -14.586 0.000
z 0.000 0.000 -18.672
Traceless
 xyz
x -1.172 -0.085 0.000
y -0.085 3.650 0.000
z 0.000 0.000 -2.478
Polar
3z2-r2-4.956
x2-y2-3.215
xy-0.085
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.213 0.265 0.000
y 0.265 3.367 0.000
z 0.000 0.000 1.721


<r2> (average value of r2) Å2
<r2> 40.744
(<r2>)1/2 6.383

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-169.870771
Energy at 298.15K-169.874471
HF Energy-169.870771
Nuclear repulsion energy71.317804
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 B3PW91/6-311G*
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 3748 3608 29.01      
2 A 3610 3475 24.27      
3 A 2943 2833 128.20      
4 A 1841 1772 402.78      
5 A 1652 1591 67.91      
6 A 1428 1375 5.46      
7 A 1284 1236 100.10      
8 A 1067 1027 3.94      
9 A 1042 1004 0.69      
10 A 661 636 23.16      
11 A 568 546 11.51      
12 A 220 212 268.40      

Unscaled Zero Point Vibrational Energy (zpe) 10031.2 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9657.0 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 B3PW91/6-311G*
ABC
2.47650 0.37900 0.32870

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.383 0.000
O2 1.195 -0.245 -0.000
N3 -1.082 -0.156 -0.000
H4 0.135 1.492 0.000
H5 -1.185 -1.158 0.000
H6 -1.908 0.417 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20781.35731.10862.04782.0712
O21.20782.27882.03422.54883.1723
N31.35732.27882.04881.00731.0049
H41.10862.03422.04882.96042.3083
H52.04782.54881.00732.96041.7332
H62.07123.17231.00492.30831.7332

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.256 C1 N3 H6 121.805
O2 C1 N3 125.238 O2 C1 H4 122.788
N3 C1 H4 111.974 H5 N3 H6 118.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.229      
2 O -0.361      
3 N -0.740      
4 H 0.151      
5 H 0.360      
6 H 0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.853 0.787 0.000 3.932
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.370 1.099 0.001
y 1.099 -15.017 -0.001
z 0.001 -0.001 -18.672
Traceless
 xyz
x -0.526 1.099 0.001
y 1.099 3.004 -0.001
z 0.001 -0.001 -2.478
Polar
3z2-r2-4.957
x2-y2-2.353
xy1.099
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.274 -0.121 0.000
y -0.121 3.306 0.000
z 0.000 0.000 1.720


<r2> (average value of r2) Å2
<r2> 40.743
(<r2>)1/2 6.383