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: SVWN/aug-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 SVWN/aug-cc-pVDZ
 hartrees
Energy at 0K-169.044241
Energy at 298.15K-169.048061
HF Energy-169.044241
Nuclear repulsion energy71.053306
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 SVWN/aug-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' 3624 3596 45.17      
2 A' 3473 3447 29.99      
3 A' 2863 2841 93.25      
4 A' 1786 1772 389.98      
5 A' 1535 1523 77.37      
6 A' 1339 1329 2.38      
7 A' 1257 1248 61.82      
8 A' 1017 1010 0.18      
9 A' 541 537 11.31      
10 A" 986 979 4.80      
11 A" 645 640 16.63      
12 A" 349 346 191.56      

Unscaled Zero Point Vibrational Energy (zpe) 9708.1 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9634.3 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 SVWN/aug-cc-pVDZ
ABC
2.40530 0.38033 0.32840

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/aug-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 0.216 0.000
N3 -0.941 -0.550 0.000
H4 -0.445 1.452 0.000
H5 -0.642 -1.527 0.000
H6 -1.934 -0.325 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21811.35131.12412.05002.0726
O21.21812.27482.05822.53713.1815
N31.35132.27482.06271.02141.0184
H41.12412.05822.06272.98562.3187
H52.05002.53711.02142.98561.7643
H62.07263.18151.01842.31871.7643

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.884 C1 N3 H6 121.367
O2 C1 N3 124.509 O2 C1 H4 122.936
N3 C1 H4 112.554 H5 N3 H6 119.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.565      
2 O -0.371      
3 N 0.163      
4 H -0.257      
5 H -0.057      
6 H -0.042      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.894 -0.735 0.000 3.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.741 0.106 0.000
y 0.106 -15.172 0.000
z 0.000 0.000 -19.288
Traceless
 xyz
x -1.511 0.106 0.000
y 0.106 3.842 0.000
z 0.000 0.000 -2.331
Polar
3z2-r2-4.662
x2-y2-3.569
xy0.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.598 0.281 0.000
y 0.281 4.526 -0.001
z 0.000 -0.001 3.041


<r2> (average value of r2) Å2
<r2> 41.259
(<r2>)1/2 6.423

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at SVWN/aug-cc-pVDZ
 hartrees
Energy at 0K-169.044241
Energy at 298.15K-169.048059
HF Energy-169.044241
Nuclear repulsion energy71.053565
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 SVWN/aug-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 3625 3597 45.24      
2 A 3474 3447 30.24      
3 A 2866 2844 93.13      
4 A 1786 1772 389.37      
5 A 1535 1523 77.11      
6 A 1339 1329 2.33      
7 A 1257 1248 61.88      
8 A 1017 1009 0.18      
9 A 986 979 4.84      
10 A 645 640 17.18      
11 A 541 537 11.31      
12 A 347 344 190.65      

Unscaled Zero Point Vibrational Energy (zpe) 9708.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9634.4 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 SVWN/aug-cc-pVDZ
ABC
2.40501 0.38035 0.32842

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.156 0.390 0.000
O2 1.195 -0.245 -0.000
N3 -1.078 -0.161 -0.000
H4 0.127 1.513 -0.000
H5 -1.163 -1.179 0.001
H6 -1.917 0.416 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21821.35121.12382.04982.0729
O21.21822.27472.05782.53673.1816
N31.35122.27472.06311.02141.0183
H41.12382.05782.06312.98572.3199
H52.04982.53671.02142.98571.7640
H62.07293.18161.01832.31991.7640

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.870 C1 N3 H6 121.402
O2 C1 N3 124.495 O2 C1 H4 122.900
N3 C1 H4 112.605 H5 N3 H6 119.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.565      
2 O -0.371      
3 N 0.163      
4 H -0.257      
5 H -0.057      
6 H -0.042      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.889 0.765 0.004 3.963
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.174 1.310 -0.007
y 1.310 -15.738 -0.002
z -0.007 -0.002 -19.288
Traceless
 xyz
x -0.661 1.310 -0.007
y 1.310 2.993 -0.002
z -0.007 -0.002 -2.332
Polar
3z2-r2-4.664
x2-y2-2.436
xy1.310
xz-0.007
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.640 -0.163 0.000
y -0.163 4.486 0.000
z 0.000 0.000 3.041


<r2> (average value of r2) Å2
<r2> 41.258
(<r2>)1/2 6.423