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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*
 hartrees
Energy at 0K-225.126710
Energy at 298.15K-225.132867
HF Energy-225.126710
Nuclear repulsion energy 
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 B97D3/6-31G*
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 3604 3534 13.24      
2 A 3486 3418 0.26      
3 A 1795 1760 318.06      
4 A 1633 1601 0.43      
5 A 1176 1153 3.34      
6 A 927 909 4.71      
7 A 636 623 99.34      
8 A 464 455 2.63      
9 A 386 379 64.10      
10 B 3604 3533 23.16      
11 B 3482 3413 19.22      
12 B 1634 1602 154.05      
13 B 1390 1362 194.64      
14 B 1040 1020 29.46      
15 B 766 751 133.97      
16 B 582 571 247.07      
17 B 542 532 77.09      
18 B 451 442 48.31      

Unscaled Zero Point Vibrational Energy (zpe) 13799.0 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 13528.6 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 B97D3/6-31G*
ABC
0.36469 0.34159 0.17831

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.147
O2 0.000 0.000 1.373
N3 0.000 1.169 -0.622
N4 0.000 -1.169 -0.622
H5 0.247 1.983 -0.069
H6 0.492 1.128 -1.511
H7 -0.247 -1.983 -0.069
H8 -0.492 -1.128 -1.511

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.22641.39891.39892.01032.06442.01032.0644
O21.22642.31232.31232.46483.13562.46483.1356
N31.39892.31232.33721.01511.01653.20972.5111
N41.39892.31232.33723.20972.51111.01511.0165
H52.01032.46481.01513.20971.69443.99743.5077
H62.06443.13561.01652.51111.69443.50772.4606
H72.01032.46483.20971.01513.99743.50771.6944
H82.06443.13562.51111.01653.50772.46061.6944

picture of Urea state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 113.011 C1 N3 H6 118.350
C1 N4 H7 113.011 C1 N4 H8 118.350
O2 C1 N3 123.384 O2 C1 N4 123.384
N3 C1 N4 113.232 H5 N3 H6 114.170
H7 N4 H8 114.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.630      
2 O -0.484      
3 N -0.732      
4 N -0.732      
5 H 0.337      
6 H 0.322      
7 H 0.337      
8 H 0.322      


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 -3.392 3.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.123 3.758 0.000
y 3.758 -17.696 0.000
z 0.000 0.000 -24.531
Traceless
 xyz
x -3.010 3.758 0.000
y 3.758 6.631 0.000
z 0.000 0.000 -3.622
Polar
3z2-r2-7.244
x2-y2-6.427
xy3.758
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.133 0.222 0.000
y 0.222 4.856 0.000
z 0.000 0.000 4.946


<r2> (average value of r2) Å2
<r2> 69.158
(<r2>)1/2 8.316

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-225.124460
Energy at 298.15K-225.130268
HF Energy-225.124460
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 3631 3560 12.98      
2 A' 3510 3441 5.78      
3 A' 1787 1752 333.46      
4 A' 1643 1611 17.76      
5 A' 1174 1151 4.01      
6 A' 934 916 7.59      
7 A' 743 729 44.37      
8 A' 545 534 99.99      
9 A' 492 482 140.57      
10 A' 447 438 171.84      
11 A" 3629 3557 31.55      
12 A" 3498 3430 14.60      
13 A" 1624 1592 157.60      
14 A" 1394 1367 202.19      
15 A" 1007 987 28.57      
16 A" 559 548 34.33      
17 A" 442 433 114.51      
18 A" 216 212 27.06      

Unscaled Zero Point Vibrational Energy (zpe) 13636.5 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 13369.2 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 B97D3/6-31G*
ABC
0.36798 0.33978 0.17783

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.143 0.000
O2 0.044 1.370 0.000
N3 0.044 -0.612 1.172
N4 0.044 -0.612 -1.172
H5 -0.183 -0.070 1.998
H6 -0.323 -1.557 1.174
H7 -0.183 -0.070 -1.998
H8 -0.323 -1.557 -1.174

Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C11.22781.39431.39432.01842.09212.01842.0921
O21.22782.30222.30222.47363.17522.47363.1752
N31.39432.30222.34421.01331.01453.22412.5558
N41.39432.30222.34423.22412.55581.01331.0145
H52.01842.47361.01333.22411.70603.99633.5060
H62.09213.17521.01452.55581.70603.50602.3475
H72.01842.47363.22411.01333.99633.50601.7060
H82.09213.17522.55581.01453.50602.34751.7060

picture of Urea state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 113.518 C1 N3 H6 120.304
C1 N4 H7 113.518 C1 N4 H8 120.304
O2 C1 N3 122.588 O2 C1 N4 122.588
N3 C1 N4 114.775 H5 N3 H6 114.986
H7 N4 H8 114.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.649      
2 O -0.494      
3 N -0.729      
4 N -0.729      
5 H 0.339      
6 H 0.313      
7 H 0.339      
8 H 0.313      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.987 -3.696 0.000 4.196
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.773 2.020 0.000
y 2.020 -23.954 0.000
z 0.000 0.000 -17.064
Traceless
 xyz
x -4.264 2.020 0.000
y 2.020 -3.035 0.000
z 0.000 0.000 7.300
Polar
3z2-r214.599
x2-y2-0.819
xy2.020
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.016 0.200 0.000
y 0.200 4.989 0.000
z 0.000 0.000 4.904


<r2> (average value of r2) Å2
<r2> 69.222
(<r2>)1/2 8.320