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All results from a given calculation for C2H6N2O (Urea, methyl-)

using model chemistry: mPW1PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-264.524262
Energy at 298.15K-264.532414
Nuclear repulsion energy183.011976
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 mPW1PW91/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3713 3558 33.96      
2 A 3662 3510 40.12      
3 A 3591 3441 18.66      
4 A 3166 3034 13.50      
5 A 3091 2962 37.04      
6 A 3031 2904 48.21      
7 A 1846 1769 455.85      
8 A 1614 1547 161.40      
9 A 1507 1445 102.96      
10 A 1490 1428 47.86      
11 A 1467 1406 9.01      
12 A 1448 1388 7.62      
13 A 1410 1351 75.33      
14 A 1216 1165 8.28      
15 A 1152 1104 28.93      
16 A 1140 1093 0.38      
17 A 1083 1038 26.89      
18 A 908 870 4.80      
19 A 794 761 56.14      
20 A 615 590 34.91      
21 A 576 552 141.39      
22 A 547 524 16.37      
23 A 489 469 45.51      
24 A 394 378 91.51      
25 A 274 263 3.01      
26 A 150 144 5.47      
27 A 104 99 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 20239.1 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 19395.1 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 mPW1PW91/cc-pVDZ
ABC
0.32778 0.14011 0.10113

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.862 0.048 0.093
H2 -2.060 0.830 -0.659
H3 -2.696 -0.661 0.032
H4 -1.880 0.520 1.091
H5 -0.621 -1.655 -0.040
N6 -0.632 -0.654 -0.181
C7 0.623 -0.111 -0.022
H8 -0.051 1.785 -0.461
H9 1.592 1.631 -0.073
N10 0.654 1.271 0.053
O11 1.624 -0.799 0.072

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5 N6 C7 H8 H9 N10 O11
C11.10271.09681.10342.11161.44292.49272.56993.80322.79793.5875
H21.10271.76201.78592.93762.11442.91392.23373.78482.84064.0940
H31.09681.76201.78352.30232.07593.36503.63674.86383.86784.3227
H41.10341.78591.78352.75572.13382.81092.71193.82722.84003.8803
H52.11162.93762.30232.75571.01121.98273.51253.96193.19312.4051
N61.44292.11442.07592.13381.01121.37592.52273.19002.32632.2742
C72.49272.91393.36502.81091.98271.37592.05991.99421.38441.2183
H82.56992.23373.63672.71193.51252.52272.05991.69521.01263.1254
H93.80323.78484.86383.82723.96193.19001.99421.69521.01252.4346
N102.79792.84063.86782.84003.19312.32631.38441.01261.01252.2860
O113.58754.09404.32273.88032.40512.27421.21833.12542.43462.2860

picture of Urea, methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N6 H5 117.652 C1 N6 C7 124.312
H2 C1 H3 106.471 H2 C1 H4 108.096
H2 C1 N6 111.624 H3 C1 H4 108.320
H3 C1 N6 108.881 H4 C1 N6 113.185
H5 N6 C7 111.400 N6 C7 N10 114.867
N6 C7 O11 122.362 C7 N10 H8 117.657
C7 N10 H9 111.670 H8 N10 H9 113.665
N10 C7 O11 122.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.003      
2 H 0.048      
3 H 0.056      
4 H 0.056      
5 H 0.113      
6 N -0.224      
7 C 0.219      
8 H 0.103      
9 H 0.116      
10 N -0.168      
11 O -0.316      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.268 1.910 -0.643 3.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.897 5.136 -0.882
y 5.136 -26.055 -2.043
z -0.882 -2.043 -30.958
Traceless
 xyz
x -2.390 5.136 -0.882
y 5.136 4.872 -2.043
z -0.882 -2.043 -2.482
Polar
3z2-r2-4.964
x2-y2-4.841
xy5.136
xz-0.882
yz-2.043


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


<r2> (average value of r2) Å2
<r2> 117.957
(<r2>)1/2 10.861