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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-169.845967
Energy at 298.15K-169.849589
HF Energy-169.845967
Nuclear repulsion energy70.873129
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 B97D3/6-311G**
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' 3662 3609 24.09      
2 A' 3519 3469 15.54      
3 A' 2845 2804 146.40      
4 A' 1773 1748 351.06      
5 A' 1588 1565 54.38      
6 A' 1390 1370 5.72      
7 A' 1237 1219 91.22      
8 A' 1026 1012 4.11      
9 A' 553 545 10.30      
10 A" 1012 997 1.56      
11 A" 648 639 15.88      
12 A" 186 183 214.99      

Unscaled Zero Point Vibrational Energy (zpe) 9718.8 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 9579.9 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 B97D3/6-311G**
ABC
2.44227 0.37430 0.32456

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.203 0.244 0.000
N3 -0.941 -0.572 0.000
H4 -0.472 1.430 0.000
H5 -0.640 -1.537 0.000
H6 -1.928 -0.364 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21601.36701.11462.05922.0813
O21.21602.29352.05252.56273.1894
N31.36702.29352.05601.01111.0089
H41.11462.05252.05602.97192.3106
H52.05922.56271.01112.97191.7422
H62.08133.18941.00892.31061.7422

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.218 C1 N3 H6 121.591
O2 C1 N3 125.127 O2 C1 H4 123.392
N3 C1 H4 111.480 H5 N3 H6 119.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.245      
2 O -0.337      
3 N -0.408      
4 H 0.049      
5 H 0.227      
6 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.699 -0.809 0.000 3.786
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.830 -0.020 0.000
y -0.020 -14.809 0.000
z 0.000 0.000 -18.515
Traceless
 xyz
x -1.169 -0.020 0.000
y -0.020 3.364 0.000
z 0.000 0.000 -2.195
Polar
3z2-r2-4.391
x2-y2-3.022
xy-0.020
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.490 0.294 0.000
y 0.294 3.651 0.000
z 0.000 0.000 1.825


<r2> (average value of r2) Å2
<r2> 41.134
(<r2>)1/2 6.414

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-169.845962
Energy at 298.15K-169.849577
HF Energy-169.845962
Nuclear repulsion energy70.874055
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 B97D3/6-311G**
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 3662 3610 24.07      
2 A 3519 3469 15.58      
3 A 2846 2805 146.38      
4 A 1773 1748 351.16      
5 A 1588 1565 54.22      
6 A 1389 1370 5.67      
7 A 1237 1219 91.05      
8 A 1026 1012 4.06      
9 A 1011 997 1.57      
10 A 648 639 16.04      
11 A 553 545 10.30      
12 A 181 179 214.71      

Unscaled Zero Point Vibrational Energy (zpe) 9716.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 9577.8 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 B97D3/6-311G**
ABC
2.44238 0.37432 0.32457

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.164 0.387 0.000
O2 1.203 -0.246 -0.000
N3 -1.089 -0.159 0.000
H4 0.125 1.501 -0.000
H5 -1.189 -1.165 -0.000
H6 -1.917 0.418 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21611.36691.11442.05902.0811
O21.21612.29352.05222.56253.1893
N31.36692.29352.05611.01101.0089
H41.11442.05222.05612.97182.3107
H52.05902.56251.01102.97181.7424
H62.08113.18931.00892.31071.7424

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.206 C1 N3 H6 121.581
O2 C1 N3 125.128 O2 C1 H4 123.362
N3 C1 H4 111.510 H5 N3 H6 119.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.245      
2 O -0.337      
3 N -0.408      
4 H 0.049      
5 H 0.227      
6 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.722 0.701 -0.001 3.787
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.385 1.073 0.002
y 1.073 -15.255 0.000
z 0.002 0.000 -18.515
Traceless
 xyz
x -0.500 1.073 0.002
y 1.073 2.695 0.000
z 0.002 0.000 -2.195
Polar
3z2-r2-4.390
x2-y2-2.130
xy1.073
xz0.002
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.573 -0.097 0.000
y -0.097 3.567 0.000
z 0.000 0.000 1.824


<r2> (average value of r2) Å2
<r2> 41.133
(<r2>)1/2 6.413