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All results from a given calculation for CHONH2 (formamide)

using model chemistry: B3LYP/CEP-31G

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 B3LYP/CEP-31G
 hartrees
Energy at 0K-33.290195
Energy at 298.15K-33.294164
HF Energy-33.290195
Nuclear repulsion energy39.312610
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 B3LYP/CEP-31G
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' 3745 3626 27.14      
2 A' 3586 3473 29.12      
3 A' 3020 2925 106.54      
4 A' 1689 1636 395.18      
5 A' 1625 1574 25.64      
6 A' 1392 1348 19.97      
7 A' 1257 1217 115.07      
8 A' 1039 1006 4.45      
9 A' 542 525 11.44      
10 A" 1013 981 5.88      
11 A" 648 628 187.60      
12 A" 516 500 231.21      

Unscaled Zero Point Vibrational Energy (zpe) 10035.8 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9718.7 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 B3LYP/CEP-31G
ABC
2.33718 0.35956 0.31162

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
O2 1.239 0.208 0.000
N3 -0.976 -0.554 0.000
H4 -0.418 1.463 0.000
H5 -0.691 -1.531 0.000
H6 -1.965 -0.322 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25901.38841.11082.08252.1055
O21.25902.34252.07812.59813.2476
N31.38842.34252.09211.01791.0157
H41.11082.07812.09213.00592.3619
H52.08252.59811.01793.00591.7562
H62.10553.24761.01572.36191.7562

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.060 C1 N3 H6 121.498
O2 C1 N3 124.380 O2 C1 H4 122.414
N3 C1 H4 113.206 H5 N3 H6 119.442
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.264      
2 O -0.158      
3 N -0.360      
4 H 0.172      
5 H 0.317      
6 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.546 -0.509 0.000 4.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.016 -0.158 0.000
y -0.158 -14.315 0.000
z 0.000 0.000 -19.036
Traceless
 xyz
x -2.341 -0.158 0.000
y -0.158 4.711 0.000
z 0.000 0.000 -2.370
Polar
3z2-r2-4.740
x2-y2-4.701
xy-0.158
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.401 0.335 0.000
y 0.335 3.023 0.000
z 0.000 0.000 1.562


<r2> (average value of r2) Å2
<r2> 36.522
(<r2>)1/2 6.043

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G
 hartrees
Energy at 0K-33.290197
Energy at 298.15K-33.294165
HF Energy-33.290197
Nuclear repulsion energy39.312284
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 B3LYP/CEP-31G
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 3745 3626 27.17      
2 A 3586 3473 29.16      
3 A 3020 2925 106.41      
4 A 1688 1635 394.72      
5 A 1625 1573 25.88      
6 A 1391 1348 20.12      
7 A 1258 1218 114.86      
8 A 1039 1006 4.35      
9 A 1014 982 5.96      
10 A 650 629 189.15      
11 A 542 525 11.47      
12 A 514 498 229.20      

Unscaled Zero Point Vibrational Energy (zpe) 10035.3 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9718.2 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 B3LYP/CEP-31G
ABC
2.33715 0.35957 0.31163

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.156 0.404 0.000
O2 -1.231 -0.252 -0.000
N3 1.110 -0.165 -0.000
H4 -0.137 1.515 0.000
H5 1.196 -1.179 0.001
H6 1.950 0.407 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.25931.38811.11082.08202.1057
O21.25932.34242.07802.59763.2479
N31.38812.34242.09231.01791.0157
H41.11082.07802.09233.00592.3629
H52.08202.59761.01793.00591.7560
H62.10573.24791.01572.36291.7560

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.037 C1 N3 H6 121.548
O2 C1 N3 124.378 O2 C1 H4 122.384
N3 C1 H4 113.238 H5 N3 H6 119.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.264      
2 O -0.159      
3 N -0.360      
4 H 0.172      
5 H 0.317      
6 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.427 1.162 0.002 4.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.510 -1.464 0.002
y -1.464 -14.820 -0.002
z 0.002 -0.002 -19.036
Traceless
 xyz
x -1.582 -1.464 0.002
y -1.464 3.953 -0.002
z 0.002 -0.002 -2.371
Polar
3z2-r2-4.742
x2-y2-3.690
xy-1.464
xz0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.448 0.215 -0.000
y 0.215 2.976 0.000
z -0.000 0.000 1.561


<r2> (average value of r2) Å2
<r2> 36.521
(<r2>)1/2 6.043