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: PBEPBEultrafine/cc-pVTZ

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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-169.770464
Energy at 298.15K-169.774077
HF Energy-169.770464
Nuclear repulsion energy70.838285
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 PBEPBEultrafine/cc-pVTZ
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' 3633 3608 28.41      
2 A' 3492 3468 18.64      
3 A' 2836 2817 117.37      
4 A' 1759 1746 335.69      
5 A' 1557 1546 56.76      
6 A' 1369 1359 4.48      
7 A' 1235 1226 81.14      
8 A' 1016 1009 2.36      
9 A' 545 541 9.58      
10 A" 996 989 3.11      
11 A" 640 635 11.61      
12 A" 189 187 183.21      

Unscaled Zero Point Vibrational Energy (zpe) 9632.3 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9565.9 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 PBEPBEultrafine/cc-pVTZ
ABC
2.43248 0.37473 0.32471

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.205 0.236 0.000
N3 -0.943 -0.565 0.000
H4 -0.463 1.436 0.000
H5 -0.649 -1.536 0.000
H6 -1.931 -0.347 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21921.36321.11652.06042.0776
O21.21922.29222.05522.56413.1898
N31.36322.29222.05731.01451.0121
H41.11652.05522.05732.97732.3091
H52.06042.56411.01452.97731.7488
H62.07763.18981.01212.30911.7488

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.397 C1 N3 H6 121.308
O2 C1 N3 125.061 O2 C1 H4 123.202
N3 C1 H4 111.737 H5 N3 H6 119.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 O -0.289      
3 N -0.160      
4 H 0.011      
5 H 0.154      
6 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.720 -0.805 0.000 3.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.081 0.065 0.000
y 0.065 -15.020 0.000
z 0.000 0.000 -18.801
Traceless
 xyz
x -1.170 0.065 0.000
y 0.065 3.421 0.000
z 0.000 0.000 -2.251
Polar
3z2-r2-4.501
x2-y2-3.061
xy0.065
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.870 0.313 0.000
y 0.313 4.015 0.000
z 0.000 0.000 2.259


<r2> (average value of r2) Å2
<r2> 41.286
(<r2>)1/2 6.425

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-169.770465
Energy at 298.15K-169.774075
HF Energy-169.770465
Nuclear repulsion energy70.839255
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 PBEPBEultrafine/cc-pVTZ
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 3633 3608 28.47      
2 A 3493 3468 18.66      
3 A 2838 2819 117.05      
4 A 1757 1745 335.83      
5 A 1557 1546 56.58      
6 A 1368 1359 4.49      
7 A 1236 1227 80.86      
8 A 1016 1009 2.29      
9 A 995 989 3.11      
10 A 640 635 11.58      
11 A 545 541 9.61      
12 A 187 186 183.23      

Unscaled Zero Point Vibrational Energy (zpe) 9632.6 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9566.1 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 PBEPBEultrafine/cc-pVTZ
ABC
2.43224 0.37477 0.32473

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.161 0.388 0.000
O2 -1.203 -0.245 0.000
N3 1.087 -0.160 -0.000
H4 -0.124 1.503 -0.000
H5 1.188 -1.169 0.000
H6 1.916 0.420 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21951.36291.11622.05982.0774
O21.21952.29212.05482.56333.1898
N31.36292.29212.05741.01441.0120
H41.11622.05482.05742.97712.3098
H52.05982.56331.01442.97711.7489
H62.07743.18981.01202.30981.7489

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.366 C1 N3 H6 121.320
O2 C1 N3 125.052 O2 C1 H4 123.157
N3 C1 H4 111.792 H5 N3 H6 119.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 O -0.289      
3 N -0.160      
4 H 0.012      
5 H 0.154      
6 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.746 0.685 0.002 3.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.584 -1.131 0.003
y -1.131 -15.516 -0.000
z 0.003 -0.000 -18.801
Traceless
 xyz
x -0.426 -1.131 0.003
y -1.131 2.677 -0.000
z 0.003 -0.000 -2.251
Polar
3z2-r2-4.501
x2-y2-2.069
xy-1.131
xz0.003
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.966 0.083 0.000
y 0.083 3.919 0.000
z 0.000 0.000 2.258


<r2> (average value of r2) Å2
<r2> 41.282
(<r2>)1/2 6.425