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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B97D3/TZVP

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 B97D3/TZVP
 hartrees
Energy at 0K-225.225625
Energy at 298.15K-225.231702
HF Energy-225.225625
Nuclear repulsion energy123.127111
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 B97D3/TZVP
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 3633 3581 21.27      
2 A 3517 3466 1.57      
3 A 1749 1724 409.56      
4 A 1608 1585 0.65      
5 A 1157 1141 3.30      
6 A 921 908 8.26      
7 A 553 545 69.84      
8 A 470 463 2.30      
9 A 361 356 62.24      
10 B 3633 3580 29.42      
11 B 3511 3460 29.18      
12 B 1606 1583 163.88      
13 B 1371 1351 227.58      
14 B 1016 1001 33.83      
15 B 749 738 50.87      
16 B 570 562 88.58      
17 B 529 522 150.28      
18 B 439 432 170.44      

Unscaled Zero Point Vibrational Energy (zpe) 13695.6 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 13498.3 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 B97D3/TZVP
ABC
0.36888 0.34281 0.17917

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.145
O2 0.000 0.000 1.368
N3 0.000 1.166 -0.615
N4 0.000 -1.166 -0.615
H5 0.210 1.993 -0.074
H6 0.430 1.141 -1.529
H7 -0.210 -1.993 -0.074
H8 -0.430 -1.141 -1.529

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.22231.39181.39182.01642.07152.01642.0715
O21.22232.29982.29982.46933.14302.46933.1430
N31.39182.29982.33211.01021.01103.21212.5187
N41.39182.29982.33213.21212.51871.01021.0110
H52.01642.46931.01023.21211.70044.00883.5143
H62.07153.14301.01102.51871.70043.51432.4387
H72.01642.46933.21211.01024.00883.51431.7004
H82.07153.14302.51871.01103.51432.43871.7004

picture of Urea state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 113.214 C1 N3 H6 118.239
C1 N4 H7 113.214 C1 N4 H8 118.239
O2 C1 N3 123.093 O2 C1 N4 123.093
N3 C1 N4 113.813 H5 N3 H6 114.555
H7 N4 H8 114.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.214      
2 O -0.352      
3 N -0.386      
4 N -0.386      
5 H 0.238      
6 H 0.217      
7 H 0.238      
8 H 0.217      


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 -3.766 3.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.175 3.280 0.000
y 3.280 -17.836 0.000
z 0.000 0.000 -25.279
Traceless
 xyz
x -3.618 3.280 0.000
y 3.280 7.391 0.000
z 0.000 0.000 -3.774
Polar
3z2-r2-7.547
x2-y2-7.339
xy3.280
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.171 0.144 0.000
y 0.144 5.435 0.000
z 0.000 0.000 5.643


<r2> (average value of r2) Å2
<r2> 69.329
(<r2>)1/2 8.326

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-225.224275
Energy at 298.15K-225.229905
HF Energy-225.224275
Nuclear repulsion energy123.171834
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 B97D3/TZVP
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' 3659 3606 22.41      
2 A' 3537 3486 4.87      
3 A' 1743 1718 431.49      
4 A' 1616 1592 11.68      
5 A' 1150 1134 2.91      
6 A' 928 914 10.32      
7 A' 740 730 14.18      
8 A' 537 529 35.57      
9 A' 476 469 13.75      
10 A' 388 383 363.81      
11 A" 3656 3604 37.10      
12 A" 3527 3476 28.48      
13 A" 1598 1575 175.29      
14 A" 1374 1354 237.93      
15 A" 986 972 30.68      
16 A" 562 554 18.85      
17 A" 391 385 62.36      
18 A" 161 158 35.90      

Unscaled Zero Point Vibrational Energy (zpe) 13513.9 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 13319.3 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 B97D3/TZVP
ABC
0.37132 0.34188 0.17878

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.143 0.000
O2 0.036 1.366 0.000
N3 0.036 -0.606 1.168
N4 0.036 -0.606 -1.168
H5 -0.155 -0.079 2.007
H6 -0.258 -1.571 1.175
H7 -0.155 -0.079 -2.007
H8 -0.258 -1.571 -1.175

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.22331.38771.38772.02512.09452.02512.0945
O21.22332.29162.29162.48003.17692.48003.1769
N31.38772.29162.33591.00861.00923.22362.5508
N41.38772.29162.33593.22362.55081.00861.0092
H52.02512.48001.00863.22361.71164.01323.5154
H62.09453.17691.00922.55081.71163.51542.3494
H72.02512.48003.22361.00864.01323.51541.7116
H82.09453.17692.55081.00923.51542.34941.7116

picture of Urea state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 114.438 C1 N3 H6 121.004
C1 N4 H7 114.438 C1 N4 H8 121.004
O2 C1 N3 122.600 O2 C1 N4 122.600
N3 C1 N4 114.630 H5 N3 H6 116.040
H7 N4 H8 116.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.227      
2 O -0.360      
3 N -0.384      
4 N -0.384      
5 H 0.242      
6 H 0.209      
7 H 0.242      
8 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.536 -4.059 0.000 4.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.731 1.612 0.000
y 1.612 -24.712 0.000
z 0.000 0.000 -17.343
Traceless
 xyz
x -4.704 1.612 0.000
y 1.612 -3.175 0.000
z 0.000 0.000 7.879
Polar
3z2-r215.758
x2-y2-1.019
xy1.612
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.111 0.104 0.000
y 0.104 5.647 0.000
z 0.000 0.000 5.446


<r2> (average value of r2) Å2
<r2> 69.367
(<r2>)1/2 8.329