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All results from a given calculation for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-303.025015
Energy at 298.15K-303.035174
HF Energy-302.037668
Nuclear repulsion energy247.405927
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 MP4=FULL/6-31G*
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 3579 3441        
2 A 3190 3067        
3 A 3138 3017        
4 A 3053 2936        
5 A 1792 1723        
6 A 1562 1502        
7 A 1535 1476        
8 A 1506 1448        
9 A 1485 1428        
10 A 1219 1173        
11 A 1192 1146        
12 A 1158 1114        
13 A 931 896        
14 A 584 561        
15 A 459 441        
16 A 228 219        
17 A 198 190        
18 A 106 102        
19 B 3576 3439        
20 B 3190 3067        
21 B 3138 3017        
22 B 3053 2935        
23 B 1587 1526        
24 B 1549 1489        
25 B 1530 1471        
26 B 1488 1430        
27 B 1289 1240        
28 B 1176 1131        
29 B 1162 1118        
30 B 1065 1024        
31 B 757 728        
32 B 741 713        
33 B 509 490        
34 B 324 311        
35 B 126 121        
36 B 115 111        

Unscaled Zero Point Vibrational Energy (zpe) 26643.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 25620.7 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 MP4=FULL/6-31G*
ABC
0.32114 0.07257 0.06083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.090
O2 0.000 0.000 1.323
N3 0.000 1.162 -0.677
N4 0.000 -1.162 -0.677
C5 -0.265 2.416 0.023
C6 0.265 -2.416 0.023
H7 -0.465 1.069 -1.575
H8 0.465 -1.069 -1.575
H9 -0.073 3.246 -0.665
H10 0.073 -3.246 -0.665
H11 0.417 2.489 0.874
H12 -0.417 -2.489 0.874
H13 -1.295 2.486 0.402
H14 1.295 -2.486 0.402

Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C11.23341.39231.39232.43152.43152.03282.03283.33373.33372.64262.64262.82082.8208
O21.23342.31312.31312.75662.75663.12433.12433.80763.80762.56352.56352.95112.9511
N31.39232.31312.32451.46003.65571.01652.44982.08534.40912.08263.98862.14334.0191
N41.39232.31312.32453.65571.46002.44981.01654.40912.08533.98862.08264.01912.1433
C52.43152.75661.46003.65574.86122.10003.90281.09525.71391.09254.98081.10005.1587
C62.43152.75663.65571.46004.86123.90282.10005.71391.09524.98081.09255.15871.1000
H72.03283.12431.01652.44982.10003.90282.33132.39254.44262.96534.31952.57054.4326
H82.03283.12432.44981.01653.90282.10002.33134.44262.39254.31952.96534.43262.5705
H93.33373.80762.08534.40911.09525.71392.39254.44266.49401.78345.94821.79185.9893
H103.33373.80764.40912.08535.71391.09524.44262.39256.49405.94821.78345.98931.7918
H112.64262.56352.08263.98861.09254.98082.96534.31951.78345.94825.04751.77565.0745
H122.64262.56353.98862.08264.98081.09254.31952.96535.94821.78345.04755.07451.7756
H132.82082.95112.14334.01911.10005.15872.57054.43261.79185.98931.77565.07455.6070
H142.82082.95114.01912.14335.15871.10004.43262.57055.98931.79185.07451.77565.6070

picture of Urea, N,N'-dimethyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 C5 116.948 C1 N3 H7 114.205
C1 N4 C6 116.948 C1 N4 H8 114.205
O2 C1 N3 123.405 O2 C1 N4 123.405
N3 C1 N4 113.189 N3 C5 H9 108.547
N3 C5 H11 108.495 N3 C5 H13 112.949
N4 C6 H10 108.547 N4 C6 H12 108.495
N4 C6 H14 112.949 C5 N3 H7 114.805
C6 N4 H8 114.805 H9 C5 H11 109.207
H9 C5 H13 109.416 H10 C6 H12 109.207
H10 C6 H14 109.416 H11 C5 H13 108.169
H12 C6 H14 108.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability