return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-169.878460
Energy at 298.15K-169.882184
HF Energy-169.878460
Nuclear repulsion energy71.317745
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 B3PW91/6-311G**
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' 3745 3607 40.58      
2 A' 3604 3471 32.00      
3 A' 2935 2826 118.04      
4 A' 1835 1768 393.20      
5 A' 1619 1559 70.33      
6 A' 1421 1369 5.46      
7 A' 1276 1229 99.69      
8 A' 1058 1019 3.10      
9 A' 566 545 11.73      
10 A" 1049 1011 0.82      
11 A" 654 630 20.57      
12 A" 236 228 231.58      

Unscaled Zero Point Vibrational Energy (zpe) 9999.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9630.4 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 B3PW91/6-311G**
ABC
2.46842 0.37944 0.32888

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.195 0.241 0.000
N3 -0.935 -0.567 0.000
H4 -0.461 1.426 0.000
H5 -0.635 -1.529 0.000
H6 -1.918 -0.360 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20791.35771.10872.04732.0699
O21.20792.27772.03642.54513.1706
N31.35772.27772.04841.00771.0051
H41.10872.03642.04842.95982.3048
H52.04732.54511.00772.95981.7364
H62.06993.17061.00512.30481.7364

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.140 C1 N3 H6 121.618
O2 C1 N3 125.094 O2 C1 H4 122.998
N3 C1 H4 111.908 H5 N3 H6 119.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 O -0.359      
3 N -0.444      
4 H 0.063      
5 H 0.238      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.814 -0.749 0.000 3.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.888 -0.100 0.000
y -0.100 -14.640 0.000
z 0.000 0.000 -18.519
Traceless
 xyz
x -1.308 -0.100 0.000
y -0.100 3.563 0.000
z 0.000 0.000 -2.255
Polar
3z2-r2-4.509
x2-y2-3.247
xy-0.100
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.264 0.265 0.000
y 0.265 3.421 0.000
z 0.000 0.000 1.795


<r2> (average value of r2) Å2
<r2> 40.722
(<r2>)1/2 6.381

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-169.878460
Energy at 298.15K-169.882178
HF Energy-169.878460
Nuclear repulsion energy71.317534
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 B3PW91/6-311G**
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 3745 3607 40.67      
2 A 3604 3471 31.99      
3 A 2936 2827 117.97      
4 A 1835 1767 393.15      
5 A 1618 1559 70.27      
6 A 1421 1369 5.46      
7 A 1276 1229 99.56      
8 A 1058 1019 3.07      
9 A 1050 1011 0.82      
10 A 655 631 20.99      
11 A 566 545 11.75      
12 A 232 224 231.06      

Unscaled Zero Point Vibrational Energy (zpe) 9997.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9628.9 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 B3PW91/6-311G**
ABC
2.46821 0.37945 0.32889

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.385 0.000
O2 1.194 -0.245 -0.000
N3 -1.082 -0.157 -0.000
H4 0.132 1.493 0.000
H5 -1.180 -1.160 0.001
H6 -1.907 0.417 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20801.35761.10862.04692.0698
O21.20802.27772.03622.54463.1706
N31.35762.27772.04861.00771.0051
H41.10862.03622.04862.95972.3051
H52.04692.54461.00772.95971.7367
H62.06983.17061.00512.30511.7367

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.109 C1 N3 H6 121.616
O2 C1 N3 125.090 O2 C1 H4 122.977
N3 C1 H4 111.933 H5 N3 H6 119.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 O -0.359      
3 N -0.444      
4 H 0.063      
5 H 0.238      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.805 0.798 0.002 3.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.466 1.096 -0.002
y 1.096 -15.062 -0.001
z -0.002 -0.001 -18.519
Traceless
 xyz
x -0.676 1.096 -0.002
y 1.096 2.930 -0.001
z -0.002 -0.001 -2.255
Polar
3z2-r2-4.509
x2-y2-2.404
xy1.096
xz-0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.326 -0.119 0.000
y -0.119 3.359 0.000
z 0.000 0.000 1.795


<r2> (average value of r2) Å2
<r2> 40.721
(<r2>)1/2 6.381