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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-167.557873
Energy at 298.15K 
HF Energy-167.557873
Nuclear repulsion energy68.884106
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/STO-3G
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' 3949 3495 8.44      
2 A' 3721 3293 31.09      
3 A' 3204 2836 29.92      
4 A' 1911 1691 135.58      
5 A' 1709 1513 18.73      
6 A' 1478 1308 0.89      
7 A' 1271 1125 74.04      
8 A' 1055 934 6.98      
9 A' 536 474 5.09      
10 A" 987 874 1.64      
11 A" 580 513 8.28      
12 A" 362i 321i 259.44      

Unscaled Zero Point Vibrational Energy (zpe) 10019.6 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 8867.4 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 B3PW91/STO-3G
ABC
2.32618 0.35187 0.30563

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.438 0.000
O2 1.238 0.267 0.000
N3 -0.961 -0.600 0.000
H4 -0.525 1.433 0.000
H5 -0.671 -1.594 0.000
H6 -1.977 -0.401 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24941.41471.12512.13942.1474
O21.24942.36362.11362.66533.2830
N31.41472.36362.07911.03521.0347
H41.12512.11362.07913.03002.3389
H52.13942.66531.03523.03001.7685
H62.14743.28301.03472.33891.7685

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 120.896 C1 N3 H6 121.724
O2 C1 N3 124.942 O2 C1 H4 125.695
N3 C1 H4 109.363 H5 N3 H6 117.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.141      
2 O -0.222      
3 N -0.389      
4 H 0.058      
5 H 0.208      
6 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.705 -0.777 0.000 2.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.770 0.048 0.000
y 0.048 -13.709 0.000
z 0.000 0.000 -16.620
Traceless
 xyz
x -0.606 0.048 0.000
y 0.048 2.486 0.000
z 0.000 0.000 -1.880
Polar
3z2-r2-3.760
x2-y2-2.061
xy0.048
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.764 0.283 0.000
y 0.283 1.908 0.000
z 0.000 0.000 0.407


<r2> (average value of r2) Å2
<r2> 41.947
(<r2>)1/2 6.477

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-167.559111
Energy at 298.15K-167.562813
HF Energy-167.559111
Nuclear repulsion energy68.617445
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/STO-3G
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 3851 3408 1.24      
2 A 3637 3219 8.05      
3 A 3214 2844 26.95      
4 A 1901 1683 100.41      
5 A 1755 1553 12.30      
6 A 1478 1308 0.99      
7 A 1284 1136 49.55      
8 A 1101 974 8.44      
9 A 965 854 1.93      
10 A 589 521 108.83      
11 A 535 474 69.96      
12 A 435 385 124.76      

Unscaled Zero Point Vibrational Energy (zpe) 10371.7 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9179.0 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/STO-3G
ABC
2.24204 0.34987 0.30557

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.177 0.405 0.006
O2 1.237 -0.256 0.012
N3 -1.139 -0.164 -0.096
H4 0.108 1.527 -0.006
H5 -1.195 -1.166 0.198
H6 -1.895 0.406 0.346

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.24831.43801.12452.09422.0997
O21.24832.38012.10992.60253.2176
N31.43802.38012.10381.04511.0446
H41.12452.10992.10382.99842.3222
H52.09422.60251.04512.99841.7267
H62.09973.21761.04462.32221.7267

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 114.060 C1 N3 H6 114.580
O2 C1 N3 124.600 O2 C1 H4 125.469
N3 C1 H4 109.762 H5 N3 H6 111.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.134      
2 O -0.209      
3 N -0.377      
4 H 0.062      
5 H 0.197      
6 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.261 0.434 1.126 2.563
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.440 0.700 -1.868
y 0.700 -14.295 -0.236
z -1.868 -0.236 -16.419
Traceless
 xyz
x -1.083 0.700 -1.868
y 0.700 2.135 -0.236
z -1.868 -0.236 -1.052
Polar
3z2-r2-2.104
x2-y2-2.145
xy0.700
xz-1.868
yz-0.236


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.793 -0.129 -0.078
y -0.129 1.848 0.006
z -0.078 0.006 0.506


<r2> (average value of r2) Å2
<r2> 42.128
(<r2>)1/2 6.491