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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-168.877885
Energy at 298.15K-168.881929
HF Energy-168.877885
Nuclear repulsion energy70.730077
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 B1B95/3-21G
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' 3700 3540 34.26      
2 A' 3564 3410 31.52      
3 A' 2982 2853 109.81      
4 A' 1794 1716 273.75      
5 A' 1677 1604 59.56      
6 A' 1454 1391 8.05      
7 A' 1290 1234 100.64      
8 A' 1079 1032 3.88      
9 A' 571 546 10.71      
10 A" 1095 1048 0.12      
11 A" 686 657 169.00      
12 A" 521 499 223.23      

Unscaled Zero Point Vibrational Energy (zpe) 10206.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9764.2 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 B1B95/3-21G
ABC
2.45983 0.37181 0.32299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.214 0.227 0.000
N3 -0.951 -0.555 0.000
H4 -0.457 1.420 0.000
H5 -0.666 -1.525 0.000
H6 -1.936 -0.335 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22941.36031.10092.05392.0775
O21.22942.30192.05332.56943.2001
N31.36032.30192.03541.01151.0090
H41.10092.05332.03542.95222.2956
H52.05392.56941.01152.95221.7402
H62.07753.20011.00902.29561.7402

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.257 C1 N3 H6 121.816
O2 C1 N3 125.387 O2 C1 H4 123.470
N3 C1 H4 111.143 H5 N3 H6 118.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.426      
2 O -0.489      
3 N -0.775      
4 H 0.170      
5 H 0.337      
6 H 0.331      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.802 -0.781 0.000 3.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.638 -0.015 0.000
y -0.015 -14.464 0.000
z 0.000 0.000 -18.262
Traceless
 xyz
x -1.275 -0.015 0.000
y -0.015 3.486 0.000
z 0.000 0.000 -2.211
Polar
3z2-r2-4.422
x2-y2-3.174
xy-0.015
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.726 0.228 0.000
y 0.228 2.835 0.000
z 0.000 0.000 0.942


<r2> (average value of r2) Å2
<r2> 41.080
(<r2>)1/2 6.409

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-168.877884
Energy at 298.15K-168.881930
HF Energy-168.877884
Nuclear repulsion energy70.730369
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 B1B95/3-21G
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 3699 3539 34.24      
2 A 3564 3410 31.57      
3 A 2984 2855 109.87      
4 A 1793 1715 273.77      
5 A 1676 1604 59.40      
6 A 1454 1391 8.06      
7 A 1290 1234 100.69      
8 A 1094 1047 0.12      
9 A 1078 1032 3.86      
10 A 690 660 170.38      
11 A 570 546 10.71      
12 A 523 501 221.84      

Unscaled Zero Point Vibrational Energy (zpe) 10208.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9766.1 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 B1B95/3-21G
ABC
2.45938 0.37184 0.32300

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.156 0.388 0.000
O2 1.211 -0.242 -0.000
N3 -1.089 -0.161 -0.000
H4 0.105 1.488 -0.000
H5 -1.185 -1.168 0.000
H6 -1.922 0.409 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22941.36031.10092.05372.0774
O21.22942.30192.05332.56893.2000
N31.36032.30192.03551.01151.0090
H41.10092.05332.03552.95222.2957
H52.05372.56891.01152.95221.7406
H62.07743.20001.00902.29571.7406

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.230 C1 N3 H6 121.812
O2 C1 N3 125.380 O2 C1 H4 123.467
N3 C1 H4 111.153 H5 N3 H6 118.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.426      
2 O -0.489      
3 N -0.775      
4 H 0.170      
5 H 0.337      
6 H 0.331      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.819 0.690 0.002 3.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.210 1.085 -0.002
y 1.085 -14.893 -0.001
z -0.002 -0.001 -18.262
Traceless
 xyz
x -0.633 1.085 -0.002
y 1.085 2.843 -0.001
z -0.002 -0.001 -2.211
Polar
3z2-r2-4.421
x2-y2-2.317
xy1.085
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.760 -0.143 0.000
y -0.143 2.801 -0.000
z 0.000 -0.000 0.942


<r2> (average value of r2) Å2
<r2> 41.078
(<r2>)1/2 6.409