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: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-169.852361
Energy at 298.15K-169.856138
HF Energy-169.852361
Nuclear repulsion energy71.179779
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 wB97X-D/6-31+G**
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' 3789 3608 56.15      
2 A' 3641 3468 46.73      
3 A' 3008 2864 94.69      
4 A' 1840 1753 483.59      
5 A' 1634 1556 77.46      
6 A' 1433 1364 5.28      
7 A' 1291 1230 117.35      
8 A' 1071 1020 4.12      
9 A' 574 547 11.37      
10 A" 1036 986 2.00      
11 A" 640 609 19.71      
12 A" 283 269 262.78      

Unscaled Zero Point Vibrational Energy (zpe) 10119.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9636.9 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 wB97X-D/6-31+G**
ABC
2.44118 0.37905 0.32810

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 1.198 0.235 0.000
N3 -0.939 -0.564 0.000
H4 -0.448 1.433 0.000
H5 -0.644 -1.530 0.000
H6 -1.923 -0.354 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21261.36061.10692.05352.0731
O21.21262.28182.03562.55093.1765
N31.36062.28182.05661.00941.0065
H41.10692.03562.05662.96882.3170
H52.05352.55091.00942.96881.7376
H62.07313.17651.00652.31701.7376

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.362 C1 N3 H6 121.560
O2 C1 N3 124.845 O2 C1 H4 122.644
N3 C1 H4 112.511 H5 N3 H6 119.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.278      
2 O -0.503      
3 N -0.555      
4 H 0.124      
5 H 0.337      
6 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.122 -0.599 0.000 4.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.624 -0.133 0.000
y -0.133 -14.724 0.000
z 0.000 0.000 -19.133
Traceless
 xyz
x -1.696 -0.133 0.000
y -0.133 4.155 0.000
z 0.000 0.000 -2.459
Polar
3z2-r2-4.918
x2-y2-3.901
xy-0.133
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.773 0.309 0.000
y 0.309 3.598 0.000
z 0.000 0.000 2.405


<r2> (average value of r2) Å2
<r2> 41.088
(<r2>)1/2 6.410

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-169.852327
Energy at 298.15K-169.856103
HF Energy-169.852327
Nuclear repulsion energy71.182280
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 wB97X-D/6-31+G**
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 3788 3608 56.27      
2 A 3640 3466 46.70      
3 A 3010 2866 95.46      
4 A 1838 1750 484.67      
5 A 1634 1556 77.15      
6 A 1420 1352 3.99      
7 A 1292 1230 117.66      
8 A 1071 1019 4.23      
9 A 1040 991 2.03      
10 A 637 606 16.76      
11 A 574 546 11.38      
12 A 283 270 265.72      

Unscaled Zero Point Vibrational Energy (zpe) 10112.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9630.2 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 wB97X-D/6-31+G**
ABC
2.44002 0.37916 0.32816

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.392 -0.000
O2 1.193 -0.248 0.004
N3 -1.082 -0.158 -0.026
H4 0.146 1.496 0.002
H5 -1.170 -1.161 0.051
H6 -1.903 0.411 0.093

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21491.35871.10402.04532.0656
O21.21492.27652.03422.53323.1665
N31.35872.27652.06021.00931.0064
H41.10402.03422.06022.96512.3204
H52.04532.53321.00932.96511.7348
H62.06563.16651.00642.32041.7348

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.733 C1 N3 H6 120.977
O2 C1 N3 124.296 O2 C1 H4 122.542
N3 C1 H4 113.157 H5 N3 H6 118.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.278      
2 O -0.503      
3 N -0.555      
4 H 0.124      
5 H 0.337      
6 H 0.319      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.039 1.017 0.004 4.166
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.153 1.282 -0.007
y 1.282 -15.194 -0.002
z -0.007 -0.002 -19.133
Traceless
 xyz
x -0.989 1.282 -0.007
y 1.282 3.449 -0.002
z -0.007 -0.002 -2.460
Polar
3z2-r2-4.920
x2-y2-2.959
xy1.282
xz-0.007
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.819 -0.193 0.000
y -0.193 3.553 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 41.083
(<r2>)1/2 6.410