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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-169.863225
Energy at 298.15K-169.867000
HF Energy-169.863225
Nuclear repulsion energy71.242103
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 mPW1PW91/6-31+G**
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' 3788 3605 55.49      
2 A' 3639 3464 43.96      
3 A' 3009 2864 95.97      
4 A' 1835 1747 468.66      
5 A' 1633 1555 73.23      
6 A' 1427 1358 5.02      
7 A' 1292 1229 109.95      
8 A' 1067 1016 3.54      
9 A' 569 542 10.95      
10 A" 1047 997 2.51      
11 A" 645 614 18.20      
12 A" 281 267 257.59      

Unscaled Zero Point Vibrational Energy (zpe) 10116.0 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9628.4 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 mPW1PW91/6-31+G**
ABC
2.45051 0.37951 0.32862

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.199 0.226 0.000
N3 -0.940 -0.557 0.000
H4 -0.439 1.434 0.000
H5 -0.650 -1.521 0.000
H6 -1.922 -0.340 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21461.35531.10492.04672.0662
O21.21462.27782.03502.54353.1715
N31.35532.27782.05241.00761.0051
H41.10492.03502.05242.96252.3116
H52.04672.54351.00762.96251.7362
H62.06623.17151.00512.31161.7362

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.309 C1 N3 H6 121.468
O2 C1 N3 124.743 O2 C1 H4 122.580
N3 C1 H4 112.677 H5 N3 H6 119.224
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.237      
2 O -0.489      
3 N -0.529      
4 H 0.128      
5 H 0.335      
6 H 0.318      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.080 -0.633 0.000 4.128
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.582 -0.102 0.000
y -0.102 -14.785 0.000
z 0.000 0.000 -19.141
Traceless
 xyz
x -1.619 -0.102 0.000
y -0.102 4.077 0.000
z 0.000 0.000 -2.458
Polar
3z2-r2-4.915
x2-y2-3.797
xy-0.102
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.806 0.316 0.000
y 0.316 3.641 0.000
z 0.000 0.000 2.397


<r2> (average value of r2) Å2
<r2> 41.046
(<r2>)1/2 6.407

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-169.863222
Energy at 298.15K-169.866991
HF Energy-169.863222
Nuclear repulsion energy71.243343
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 mPW1PW91/6-31+G**
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 3788 3605 55.50      
2 A 3639 3463 44.01      
3 A 3009 2864 95.88      
4 A 1835 1747 468.69      
5 A 1633 1555 73.12      
6 A 1426 1357 4.92      
7 A 1292 1230 110.02      
8 A 1067 1016 3.52      
9 A 1048 998 2.52      
10 A 645 614 19.12      
11 A 569 541 10.96      
12 A 276 263 256.28      

Unscaled Zero Point Vibrational Energy (zpe) 10113.2 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9625.8 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 mPW1PW91/6-31+G**
ABC
2.44982 0.37957 0.32865

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.159 0.388 -0.000
O2 -1.195 -0.246 0.000
N3 1.081 -0.158 -0.000
H4 -0.138 1.493 0.000
H5 1.178 -1.161 0.000
H6 1.907 0.414 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21461.35521.10492.04642.0665
O21.21462.27762.03492.54283.1716
N31.35522.27762.05271.00771.0050
H41.10492.03492.05272.96262.3128
H52.04642.54281.00772.96261.7361
H62.06653.17161.00502.31281.7361

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.284 C1 N3 H6 121.507
O2 C1 N3 124.726 O2 C1 H4 122.560
N3 C1 H4 112.714 H5 N3 H6 119.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.237      
2 O -0.489      
3 N -0.529      
4 H 0.128      
5 H 0.335      
6 H 0.318      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.015 0.963 0.002 4.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.106 -1.262 0.002
y -1.262 -15.260 -0.001
z 0.002 -0.001 -19.141
Traceless
 xyz
x -0.906 -1.262 0.002
y -1.262 3.364 -0.001
z 0.002 -0.001 -2.458
Polar
3z2-r2-4.916
x2-y2-2.846
xy-1.262
xz0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.860 0.183 -0.000
y 0.183 3.587 0.000
z -0.000 0.000 2.398


<r2> (average value of r2) Å2
<r2> 41.042
(<r2>)1/2 6.406