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-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 PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-169.711277
Energy at 298.15K-169.714687
HF Energy-169.711277
Nuclear repulsion energy70.526217
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-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' 3621 3600 26.91      
2 A' 3469 3448 15.05      
3 A' 2820 2804 134.94      
4 A' 1786 1776 317.35      
5 A' 1525 1516 58.59      
6 A' 1359 1351 3.80      
7 A' 1238 1231 68.33      
8 A' 1012 1007 0.87      
9 A' 543 540 9.64      
10 A" 995 990 1.60      
11 A" 646 642 11.72      
12 A" 70 70 183.24      

Unscaled Zero Point Vibrational Energy (zpe) 9542.3 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9487.0 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-pVDZ
ABC
2.40330 0.37212 0.32223

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 1.210 0.237 0.000
N3 -0.945 -0.568 0.000
H4 -0.479 1.444 0.000
H5 -0.643 -1.544 0.000
H6 -1.941 -0.354 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22361.36771.12902.06792.0904
O21.22362.29992.07532.57023.2060
N31.36772.29992.06461.02191.0193
H41.12902.07532.06462.99232.3173
H52.06792.57021.02192.99231.7613
H62.09043.20601.01932.31731.7613

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.139 C1 N3 H6 121.580
O2 C1 N3 125.041 O2 C1 H4 123.751
N3 C1 H4 111.209 H5 N3 H6 119.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 O -0.232      
3 N -0.080      
4 H -0.012      
5 H 0.101      
6 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.563 -0.892 0.000 3.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.460 0.130 0.000
y 0.130 -14.914 0.000
z 0.000 0.000 -18.350
Traceless
 xyz
x -0.828 0.130 0.000
y 0.130 2.991 0.000
z 0.000 0.000 -2.163
Polar
3z2-r2-4.327
x2-y2-2.546
xy0.130
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.406 0.278 0.000
y 0.278 3.683 0.000
z 0.000 0.000 1.612


<r2> (average value of r2) Å2
<r2> 41.292
(<r2>)1/2 6.426

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVDZ
 hartrees
Energy at 0K-169.711277
Energy at 298.15K-169.714684
HF Energy-169.711277
Nuclear repulsion energy70.526846
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-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 3622 3601 26.96      
2 A 3469 3449 15.05      
3 A 2822 2805 134.64      
4 A 1785 1775 317.34      
5 A 1525 1516 58.50      
6 A 1358 1351 3.81      
7 A 1239 1232 68.04      
8 A 1013 1007 0.85      
9 A 995 989 1.60      
10 A 646 642 11.73      
11 A 543 540 9.67      
12 A 68 68 183.24      

Unscaled Zero Point Vibrational Energy (zpe) 9542.3 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9486.9 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-pVDZ
ABC
2.40283 0.37217 0.32226

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.389 0.000
O2 1.208 -0.245 0.000
N3 -1.090 -0.161 -0.002
H4 0.113 1.517 -0.000
H5 -1.186 -1.179 0.003
H6 -1.928 0.418 0.006

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22391.36751.12882.06732.0902
O21.22392.29982.07502.56943.2060
N31.36752.29982.06481.02191.0192
H41.12882.07502.06482.99222.3179
H52.06732.56941.02192.99221.7614
H62.09023.20601.01922.31791.7614

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.108 C1 N3 H6 121.583
O2 C1 N3 125.029 O2 C1 H4 123.712
N3 C1 H4 111.259 H5 N3 H6 119.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 O -0.233      
3 N -0.079      
4 H -0.012      
5 H 0.101      
6 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 0.544 0.017 3.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.994 0.995 -0.031
y 0.995 -15.380 -0.003
z -0.031 -0.003 -18.350
Traceless
 xyz
x -0.129 0.995 -0.031
y 0.995 2.292 -0.003
z -0.031 -0.003 -2.163
Polar
3z2-r2-4.326
x2-y2-1.614
xy0.995
xz-0.031
yz-0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.496 -0.060 -0.001
y -0.060 3.592 -0.000
z -0.001 -0.000 1.612


<r2> (average value of r2) Å2
<r2> 41.289
(<r2>)1/2 6.426