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All results from a given calculation for CHONH2 (formamide)

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*
 hartrees
Energy at 0K-169.843814
Energy at 298.15K-169.847410
HF Energy-169.843814
Nuclear repulsion energy71.263283
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 mPW1PW91/6-31G*
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' 3772 3577 43.27      
2 A' 3636 3448 36.64      
3 A' 2999 2844 111.77      
4 A' 1873 1776 374.90      
5 A' 1652 1567 72.91      
6 A' 1446 1371 4.65      
7 A' 1302 1235 96.78      
8 A' 1074 1018 2.60      
9 A' 568 539 11.86      
10 A" 1056 1001 0.10      
11 A" 659 624 21.97      
12 A" 154 146 279.42      

Unscaled Zero Point Vibrational Energy (zpe) 10095.2 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9573.3 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 mPW1PW91/6-31G*
ABC
2.46343 0.37911 0.32854

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.198 0.234 0.000
N3 -0.938 -0.562 0.000
H4 -0.455 1.427 0.000
H5 -0.641 -1.525 0.000
H6 -1.922 -0.354 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21171.35611.10672.04662.0713
O21.21172.27862.03812.54503.1745
N31.35612.27862.04661.00821.0059
H41.10672.03812.04662.95842.3079
H52.04662.54501.00822.95841.7353
H62.07133.17451.00592.30791.7353

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.170 C1 N3 H6 121.841
O2 C1 N3 124.996 O2 C1 H4 123.000
N3 C1 H4 112.004 H5 N3 H6 118.989
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.359      
2 O -0.461      
3 N -0.752      
4 H 0.128      
5 H 0.367      
6 H 0.359      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.813 -0.757 0.000 3.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.583 -0.052 0.000
y -0.052 -14.437 0.000
z 0.000 0.000 -18.407
Traceless
 xyz
x -1.161 -0.052 0.000
y -0.052 3.559 0.000
z 0.000 0.000 -2.397
Polar
3z2-r2-4.795
x2-y2-3.147
xy-0.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.071 0.271 0.000
y 0.271 3.194 0.000
z 0.000 0.000 1.442


<r2> (average value of r2) Å2
<r2> 40.623
(<r2>)1/2 6.374

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-169.843806
Energy at 298.15K-169.847397
HF Energy-169.843806
Nuclear repulsion energy71.264381
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 mPW1PW91/6-31G*
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 3772 3577 43.24      
2 A 3636 3448 36.68      
3 A 3000 2845 111.62      
4 A 1872 1775 375.03      
5 A 1652 1567 72.69      
6 A 1445 1370 4.57      
7 A 1303 1235 96.72      
8 A 1074 1018 2.57      
9 A 1056 1002 0.10      
10 A 658 624 22.38      
11 A 568 539 11.87      
12 A 151 143 278.96      

Unscaled Zero Point Vibrational Energy (zpe) 10093.1 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 9571.3 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 mPW1PW91/6-31G*
ABC
2.46292 0.37916 0.32858

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.386 0.000
O2 1.195 -0.245 0.000
N3 -1.081 -0.158 -0.000
H4 0.130 1.492 0.000
H5 -1.178 -1.161 0.001
H6 -1.911 0.412 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21191.35591.10672.04622.0715
O21.21192.27842.03802.54433.1746
N31.35592.27842.04691.00831.0059
H41.10672.03802.04692.95852.3090
H52.04622.54431.00832.95851.7351
H62.07153.17461.00592.30901.7351

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.151 C1 N3 H6 121.885
O2 C1 N3 124.980 O2 C1 H4 122.977
N3 C1 H4 112.043 H5 N3 H6 118.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.359      
2 O -0.461      
3 N -0.752      
4 H 0.128      
5 H 0.367      
6 H 0.359      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.813 0.768 0.006 3.889
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.153 1.083 -0.010
y 1.083 -14.866 -0.002
z -0.010 -0.002 -18.407
Traceless
 xyz
x -0.516 1.083 -0.010
y 1.083 2.914 -0.002
z -0.010 -0.002 -2.398
Polar
3z2-r2-4.796
x2-y2-2.287
xy1.083
xz-0.010
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.134 -0.120 0.000
y -0.120 3.131 0.000
z 0.000 0.000 1.442


<r2> (average value of r2) Å2
<r2> 40.620
(<r2>)1/2 6.373