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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-169.874285
Energy at 298.15K-169.878002
HF Energy-169.874285
Nuclear repulsion energy71.535640
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 B1B95/6-311G**
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' 3771 3621 42.71      
2 A' 3628 3483 35.65      
3 A' 2957 2839 115.93      
4 A' 1858 1783 405.87      
5 A' 1626 1561 74.64      
6 A' 1429 1372 4.95      
7 A' 1285 1234 101.71      
8 A' 1063 1021 2.74      
9 A' 567 544 12.15      
10 A" 1057 1015 0.63      
11 A" 655 628 20.69      
12 A" 229 220 231.89      

Unscaled Zero Point Vibrational Energy (zpe) 10061.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9660.2 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 B1B95/6-311G**
ABC
2.47939 0.38199 0.33099

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.191 0.239 0.000
N3 -0.932 -0.565 0.000
H4 -0.458 1.423 0.000
H5 -0.631 -1.524 0.000
H6 -1.913 -0.359 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20401.35391.10542.04132.0645
O21.20402.27012.02992.53583.1609
N31.35392.27012.04371.00511.0023
H41.10542.02992.04372.95222.3005
H52.04132.53581.00512.95221.7319
H62.06453.16091.00232.30051.7319

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.099 C1 N3 H6 121.652
O2 C1 N3 125.013 O2 C1 H4 122.981
N3 C1 H4 112.006 H5 N3 H6 119.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.264      
2 O -0.358      
3 N -0.448      
4 H 0.065      
5 H 0.240      
6 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.801 -0.734 0.000 3.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.868 -0.102 0.000
y -0.102 -14.625 0.000
z 0.000 0.000 -18.477
Traceless
 xyz
x -1.316 -0.102 0.000
y -0.102 3.547 0.000
z 0.000 0.000 -2.231
Polar
3z2-r2-4.462
x2-y2-3.243
xy-0.102
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.216 0.256 0.000
y 0.256 3.386 0.000
z 0.000 0.000 1.780


<r2> (average value of r2) Å2
<r2> 40.517
(<r2>)1/2 6.365

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-169.874285
Energy at 298.15K-169.877997
HF Energy-169.874285
Nuclear repulsion energy71.532183
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 B1B95/6-311G**
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 3771 3621 42.93      
2 A 3628 3484 35.64      
3 A 2959 2841 115.85      
4 A 1856 1782 405.95      
5 A 1625 1560 74.54      
6 A 1428 1371 4.95      
7 A 1286 1234 101.50      
8 A 1063 1021 2.67      
9 A 1056 1014 0.63      
10 A 656 630 21.45      
11 A 567 544 12.12      
12 A 225 216 231.04      

Unscaled Zero Point Vibrational Energy (zpe) 10059.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9658.4 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 B1B95/6-311G**
ABC
2.48063 0.38189 0.33094

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 0.000
O2 1.190 -0.244 -0.000
N3 -1.079 -0.157 -0.000
H4 0.134 1.489 0.000
H5 -1.175 -1.157 0.001
H6 -1.902 0.416 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20421.35381.10522.04062.0642
O21.20422.27052.02952.53553.1612
N31.35382.27052.04361.00511.0023
H41.10522.02952.04362.95182.3005
H52.04062.53551.00512.95181.7324
H62.06423.16121.00232.30051.7324

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.047 C1 N3 H6 121.644
O2 C1 N3 125.043 O2 C1 H4 122.932
N3 C1 H4 112.025 H5 N3 H6 119.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.264      
2 O -0.358      
3 N -0.448      
4 H 0.065      
5 H 0.240      
6 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.789 0.807 0.002 3.874
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.449 1.092 -0.003
y 1.092 -15.045 -0.001
z -0.003 -0.001 -18.478
Traceless
 xyz
x -0.688 1.092 -0.003
y 1.092 2.918 -0.001
z -0.003 -0.001 -2.230
Polar
3z2-r2-4.461
x2-y2-2.404
xy1.092
xz-0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.274 -0.121 0.000
y -0.121 3.327 0.000
z 0.000 0.000 1.780


<r2> (average value of r2) Å2
<r2> 40.521
(<r2>)1/2 6.366