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: HSEh1PBE/aug-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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.790053
Energy at 298.15K-169.793805
HF Energy-169.790053
Nuclear repulsion energy71.515501
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 HSEh1PBE/aug-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' 3754 3611 47.15      
2 A' 3613 3475 37.58      
3 A' 2959 2846 90.71      
4 A' 1820 1751 438.96      
5 A' 1620 1558 65.87      
6 A' 1418 1364 4.68      
7 A' 1283 1234 105.53      
8 A' 1061 1021 3.06      
9 A' 568 547 11.24      
10 A" 1049 1009 2.57      
11 A" 647 622 14.64      
12 A" 256 247 203.11      

Unscaled Zero Point Vibrational Energy (zpe) 10023.2 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 9640.3 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 HSEh1PBE/aug-cc-pVTZ
ABC
2.47148 0.38228 0.33107

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.193 0.231 0.000
N3 -0.934 -0.559 0.000
H4 -0.447 1.428 0.000
H5 -0.643 -1.522 0.000
H6 -1.913 -0.342 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20721.35131.10532.04242.0581
O21.20722.26942.02962.53853.1583
N31.35132.26942.04641.00531.0025
H41.10532.02962.04642.95612.2987
H52.04242.53851.00532.95611.7330
H62.05813.15831.00252.29871.7330

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.422 C1 N3 H6 121.231
O2 C1 N3 124.908 O2 C1 H4 122.663
N3 C1 H4 112.430 H5 N3 H6 119.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 O -0.521      
3 N -0.121      
4 H 0.426      
5 H 0.111      
6 H 0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.893 -0.679 0.000 3.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.593 -0.048 0.000
y -0.048 -14.910 0.000
z 0.000 0.000 -18.959
Traceless
 xyz
x -1.658 -0.048 0.000
y -0.048 3.866 0.000
z 0.000 0.000 -2.208
Polar
3z2-r2-4.417
x2-y2-3.683
xy-0.048
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.164 0.310 0.000
y 0.310 4.206 0.000
z 0.000 0.000 2.947


<r2> (average value of r2) Å2
<r2> 40.821
(<r2>)1/2 6.389

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-169.790054
Energy at 298.15K-169.793796
HF Energy-169.790054
Nuclear repulsion energy71.516493
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 HSEh1PBE/aug-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 3754 3611 47.24      
2 A 3612 3474 37.63      
3 A 2960 2847 90.63      
4 A 1820 1750 438.87      
5 A 1619 1558 65.83      
6 A 1418 1364 4.68      
7 A 1283 1234 105.47      
8 A 1061 1020 3.03      
9 A 1049 1009 2.57      
10 A 646 621 15.27      
11 A 568 546 11.26      
12 A 249 240 202.17      

Unscaled Zero Point Vibrational Energy (zpe) 10019.8 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 9637.0 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 HSEh1PBE/aug-cc-pVTZ
ABC
2.47096 0.38233 0.33110

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.385 0.000
O2 1.190 -0.245 -0.000
N3 -1.077 -0.157 -0.000
H4 0.137 1.490 0.000
H5 -1.178 -1.158 0.000
H6 -1.898 0.419 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20721.35121.10532.04212.0581
O21.20722.26932.02952.53793.1583
N31.35122.26932.04651.00531.0025
H41.10532.02952.04652.95612.2991
H52.04212.53791.00532.95611.7331
H62.05813.15831.00252.29911.7331

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.401 C1 N3 H6 121.241
O2 C1 N3 124.895 O2 C1 H4 122.654
N3 C1 H4 112.451 H5 N3 H6 119.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 O -0.521      
3 N -0.121      
4 H 0.426      
5 H 0.111      
6 H 0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.855 0.869 0.001 3.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.083 1.273 -0.001
y 1.273 -15.419 -0.001
z -0.001 -0.001 -18.960
Traceless
 xyz
x -0.894 1.273 -0.001
y 1.273 3.103 -0.001
z -0.001 -0.001 -2.209
Polar
3z2-r2-4.417
x2-y2-2.665
xy1.273
xz-0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.242 -0.121 0.000
y -0.121 4.128 0.000
z 0.000 0.000 2.946


<r2> (average value of r2) Å2
<r2> 40.819
(<r2>)1/2 6.389