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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
1 2 no CS 1A'

Conformer 1 (C2)

Jump to S1C2
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-223.912864
Energy at 298.15K-223.918870
HF Energy-223.912864
Nuclear repulsion energy123.015054
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 M06-2X/3-21G*
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 3755 3557 53.93      
2 A 3632 3440 8.47      
3 A 1805 1710 364.02      
4 A 1695 1605 5.14      
5 A 1175 1113 0.75      
6 A 981 929 5.94      
7 A 504 477 0.00      
8 A 501 475 3.15      
9 A 214 203 0.00      
10 B 3752 3554 34.08      
11 B 3623 3431 75.12      
12 B 1666 1578 207.89      
13 B 1453 1376 300.22      
14 B 1026 972 10.67      
15 B 820 777 188.06      
16 B 584 553 78.35      
17 B 572 542 14.29      
18 B 507 481 604.08      

Unscaled Zero Point Vibrational Energy (zpe) 14132.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13386.0 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 M06-2X/3-21G*
ABC
0.36497 0.34760 0.17804

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.146
O2 0.000 0.000 1.382
N3 0.000 1.156 -0.606
N4 0.000 -1.156 -0.606
H5 -0.000 2.033 -0.104
H6 -0.000 1.170 -1.616
H7 0.000 -2.033 -0.104
H8 0.000 -1.170 -1.616

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.23581.37911.37912.04792.11542.04792.1154
O21.23582.29972.29972.51753.21842.51753.2184
N31.37912.29972.31151.01091.01013.22782.5357
N41.37912.29972.31153.22782.53571.01091.0101
H52.04792.51751.01093.22781.74154.06533.5421
H62.11543.21841.01012.53571.74153.54212.3402
H72.04792.51753.22781.01094.06533.54211.7415
H82.11543.21842.53571.01013.54212.34021.7415

picture of Urea state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 117.105 C1 N3 H6 123.878
C1 N4 H7 117.105 C1 N4 H8 123.878
O2 C1 N3 123.063 O2 C1 N4 123.063
N3 C1 N4 113.875 H5 N3 H6 119.017
H7 N4 H8 119.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.546      
3 N -0.811      
4 N -0.811      
5 H 0.337      
6 H 0.312      
7 H 0.337      
8 H 0.312      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -4.370 4.370
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.248 -0.002 0.000
y -0.002 -16.098 0.000
z 0.000 0.000 -23.565
Traceless
 xyz
x -5.417 -0.002 0.000
y -0.002 8.308 0.000
z 0.000 0.000 -2.892
Polar
3z2-r2-5.783
x2-y2-9.150
xy-0.002
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.051 0.000 0.000
y 0.000 3.945 0.000
z 0.000 0.000 4.273


<r2> (average value of r2) Å2
<r2> 69.014
(<r2>)1/2 8.307

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-223.912864
Energy at 298.15K-223.918870
HF Energy-223.912864
Nuclear repulsion energy123.016230
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 M06-2X/3-21G*
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' 3755 3557 53.92      
2 A' 3632 3440 8.51      
3 A' 1805 1710 364.05      
4 A' 1695 1605 5.21      
5 A' 1175 1113 0.75      
6 A' 981 929 5.95      
7 A' 820 777 188.07      
8 A' 584 553 77.77      
9 A' 507 481 604.65      
10 A' 502 475 3.15      
11 A" 3752 3554 34.12      
12 A" 3623 3431 75.01      
13 A" 1666 1578 207.83      
14 A" 1453 1376 300.23      
15 A" 1026 972 10.69      
16 A" 572 542 14.28      
17 A" 504 477 0.00      
18 A" 214 202 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 14132.3 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13386.1 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 M06-2X/3-21G*
ABC
0.36494 0.34764 0.17804

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.000 0.146 0.000
O2 0.001 1.382 0.000
N3 -0.000 -0.606 1.156
N4 -0.000 -0.606 -1.156
H5 0.000 -0.104 2.033
H6 -0.001 -1.616 1.170
H7 0.000 -0.104 -2.033
H8 -0.001 -1.616 -1.170

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.23581.37911.37912.04792.11552.04792.1155
O21.23582.29972.29972.51753.21852.51753.2185
N31.37912.29972.31141.01081.01013.22772.5355
N41.37912.29972.31143.22772.53551.01081.0101
H52.04792.51751.01083.22771.74154.06523.5419
H62.11553.21851.01012.53551.74153.54192.3399
H72.04792.51753.22771.01084.06523.54191.7415
H82.11553.21852.53551.01013.54192.33991.7415

picture of Urea state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 117.100 C1 N3 H6 123.878
C1 N4 H7 117.100 C1 N4 H8 123.878
O2 C1 N3 123.070 O2 C1 N4 123.070
N3 C1 N4 113.861 H5 N3 H6 119.022
H7 N4 H8 119.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.546      
3 N -0.811      
4 N -0.811      
5 H 0.337      
6 H 0.312      
7 H 0.337      
8 H 0.312      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.004 -4.369 0.000 4.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.248 0.000 0.000
y 0.000 -23.564 0.000
z 0.000 0.000 -16.100
Traceless
 xyz
x -5.416 0.000 0.000
y 0.000 -2.890 0.000
z 0.000 0.000 8.306
Polar
3z2-r216.612
x2-y2-1.684
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.051 0.003 0.000
y 0.003 4.273 0.000
z 0.000 0.000 3.945


<r2> (average value of r2) Å2
<r2> 69.013
(<r2>)1/2 8.307