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: B3LYPultrafine/cc-pVDZ

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 B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-169.902814
Energy at 298.15K-169.906250
HF Energy-169.902814
Nuclear repulsion energy70.977032
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 B3LYPultrafine/cc-pVDZ
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' 3706 3595 35.41      
2 A' 3557 3451 26.84      
3 A' 2912 2825 122.51      
4 A' 1830 1775 364.38      
5 A' 1582 1534 63.77      
6 A' 1409 1367 5.02      
7 A' 1270 1232 89.52      
8 A' 1050 1018 1.93      
9 A' 565 548 11.14      
10 A" 1042 1011 0.45      
11 A" 649 630 14.92      
12 A" 64 62 198.96      

Unscaled Zero Point Vibrational Energy (zpe) 9817.6 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 9523.1 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 B3LYPultrafine/cc-pVDZ
ABC
2.43586 0.37652 0.32611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.201 0.240 0.000
N3 -0.939 -0.568 0.000
H4 -0.469 1.435 0.000
H5 -0.637 -1.537 0.000
H6 -1.928 -0.357 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21391.36241.11872.05752.0786
O21.21392.28652.05372.55603.1849
N31.36242.28652.05741.01451.0115
H41.11872.05372.05742.97662.3109
H52.05752.55601.01452.97661.7484
H62.07863.18491.01152.31091.7484

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.183 C1 N3 H6 121.519
O2 C1 N3 125.017 O2 C1 H4 123.328
N3 C1 H4 111.655 H5 N3 H6 119.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.166      
2 O -0.256      
3 N -0.090      
4 H -0.018      
5 H 0.102      
6 H 0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.671 -0.805 0.000 3.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.667 0.026 0.000
y 0.026 -14.802 0.000
z 0.000 0.000 -18.266
Traceless
 xyz
x -1.133 0.026 0.000
y 0.026 3.164 0.000
z 0.000 0.000 -2.031
Polar
3z2-r2-4.062
x2-y2-2.865
xy0.026
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.182 0.247 0.000
y 0.247 3.461 0.000
z 0.000 0.000 1.577


<r2> (average value of r2) Å2
<r2> 40.925
(<r2>)1/2 6.397

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-169.902815
Energy at 298.15K-169.906242
HF Energy-169.902815
Nuclear repulsion energy70.977093
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 B3LYPultrafine/cc-pVDZ
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 3706 3595 35.49      
2 A 3557 3451 26.84      
3 A 2913 2826 122.34      
4 A 1829 1775 364.37      
5 A 1581 1534 63.74      
6 A 1409 1366 5.04      
7 A 1270 1232 89.34      
8 A 1050 1018 1.90      
9 A 1042 1011 0.45      
10 A 649 630 14.90      
11 A 565 548 11.16      
12 A 59 58 198.98      

Unscaled Zero Point Vibrational Energy (zpe) 9815.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 9521.3 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 B3LYPultrafine/cc-pVDZ
ABC
2.43552 0.37654 0.32612

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.163 0.387 0.000
O2 1.199 -0.245 -0.000
N3 -1.085 -0.159 -0.000
H4 0.125 1.505 -0.000
H5 -1.183 -1.169 0.000
H6 -1.915 0.419 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21411.36231.11872.05712.0784
O21.21412.28642.05352.55543.1848
N31.36232.28642.05761.01451.0115
H41.11872.05352.05762.97662.3112
H52.05712.55541.01452.97661.7486
H62.07843.18481.01152.31121.7486

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.158 C1 N3 H6 121.515
O2 C1 N3 125.011 O2 C1 H4 123.304
N3 C1 H4 111.686 H5 N3 H6 119.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.166      
2 O -0.257      
3 N -0.090      
4 H -0.018      
5 H 0.102      
6 H 0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.696 0.684 0.000 3.759
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.217 1.044 -0.000
y 1.044 -15.252 -0.000
z -0.000 -0.000 -18.266
Traceless
 xyz
x -0.458 1.044 -0.000
y 1.044 2.489 -0.000
z -0.000 -0.000 -2.031
Polar
3z2-r2-4.062
x2-y2-1.965
xy1.044
xz-0.000
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.250 -0.086 0.000
y -0.086 3.392 0.000
z 0.000 0.000 1.577


<r2> (average value of r2) Å2
<r2> 40.923
(<r2>)1/2 6.397