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All results from a given calculation for CHONH2 (formamide)

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no Planar 1A'
1 2 yes Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-169.779468
Energy at 298.15K-169.783121
HF Energy-169.779468
Nuclear repulsion energy70.850504
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 PBEPBE/Def2TZVPP
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' 3634 3590 31.09      
2 A' 3494 3451 20.92      
3 A' 2845 2811 111.30      
4 A' 1750 1729 358.36      
5 A' 1559 1540 56.47      
6 A' 1368 1352 4.36      
7 A' 1236 1221 83.37      
8 A' 1018 1006 2.39      
9 A' 547 540 9.31      
10 A" 996 984 3.86      
11 A" 638 630 11.86      
12 A" 220 217 188.36      

Unscaled Zero Point Vibrational Energy (zpe) 9652.5 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9535.7 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 PBEPBE/Def2TZVPP
ABC
2.43032 0.37505 0.32491

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 1.203 0.242 0.000
N3 -0.941 -0.569 0.000
H4 -0.464 1.433 0.000
H5 -0.644 -1.539 0.000
H6 -1.930 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.21591.36411.11572.06062.0807
O21.21592.29232.04862.56603.1903
N31.36412.29232.05831.01411.0117
H41.11572.04862.05832.97752.3149
H52.06062.56601.01412.97751.7460
H62.08073.19031.01172.31491.7460

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.374 C1 N3 H6 121.572
O2 C1 N3 125.278 O2 C1 H4 122.904
N3 C1 H4 111.817 H5 N3 H6 119.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.138      
2 O -0.300      
3 N -0.233      
4 H 0.034      
5 H 0.186      
6 H 0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.777 -0.790 0.000 3.859
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.327 0.073 0.000
y 0.073 -15.112 0.000
z 0.000 0.000 -18.965
Traceless
 xyz
x -1.288 0.073 0.000
y 0.073 3.534 0.000
z 0.000 0.000 -2.245
Polar
3z2-r2-4.491
x2-y2-3.215
xy0.073
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.056 0.322 0.000
y 0.322 4.092 0.000
z 0.000 0.000 2.462


<r2> (average value of r2) Å2
<r2> 41.373
(<r2>)1/2 6.432

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-169.779470
Energy at 298.15K-169.783120
HF Energy-169.779470
Nuclear repulsion energy70.854710
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 PBEPBE/Def2TZVPP
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 3635 3591 31.14      
2 A 3494 3452 20.93      
3 A 2848 2813 111.16      
4 A 1750 1729 358.37      
5 A 1559 1540 56.41      
6 A 1368 1352 4.33      
7 A 1237 1222 83.17      
8 A 1018 1006 2.33      
9 A 997 985 3.89      
10 A 638 631 12.21      
11 A 547 540 9.34      
12 A 218 215 187.71      

Unscaled Zero Point Vibrational Energy (zpe) 9653.5 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9536.7 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 PBEPBE/Def2TZVPP
ABC
2.43069 0.37511 0.32496

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.390 0.001
O2 1.201 -0.247 0.004
N3 -1.087 -0.160 -0.027
H4 0.132 1.504 -0.000
H5 -1.177 -1.168 0.054
H6 -1.913 0.414 0.095

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.22091.36351.11382.05382.0751
O21.22092.29052.05142.55093.1848
N31.36352.29052.06291.01511.0126
H41.11382.05142.06292.97562.3193
H52.05382.55091.01512.97561.7449
H62.07513.18481.01262.31931.7449

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.677 C1 N3 H6 120.985
O2 C1 N3 124.729 O2 C1 H4 122.895
N3 C1 H4 112.366 H5 N3 H6 118.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.138      
2 O -0.300      
3 N -0.233      
4 H 0.034      
5 H 0.186      
6 H 0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.794 0.716 -0.002 3.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.803 1.189 0.003
y 1.189 -15.634 0.000
z 0.003 0.000 -18.964
Traceless
 xyz
x -0.504 1.189 0.003
y 1.189 2.749 0.000
z 0.003 0.000 -2.245
Polar
3z2-r2-4.490
x2-y2-2.169
xy1.189
xz0.003
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.142 -0.113 0.000
y -0.113 4.005 0.000
z 0.000 0.000 2.461


<r2> (average value of r2) Å2
<r2> 41.369
(<r2>)1/2 6.432