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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-335.492035
Energy at 298.15K-335.498865
Nuclear repulsion energy230.652867
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 MP2=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3697 3504 0.00      
2 Ag 3548 3364 0.00      
3 Ag 1766 1674 0.00      
4 Ag 1641 1556 0.00      
5 Ag 1400 1327 0.00      
6 Ag 1118 1060 0.00      
7 Ag 743 705 0.00      
8 Ag 551 522 0.00      
9 Ag 417 396 0.00      
10 Au 692 656 91.97      
11 Au 639 606 571.49      
12 Au 429 407 88.72      
13 Au 142 135 8.34      
14 Bg 844 800 0.00      
15 Bg 698 661 0.00      
16 Bg 564 535 0.00      
17 Bu 3697 3505 142.55      
18 Bu 3549 3364 147.79      
19 Bu 1722 1632 249.33      
20 Bu 1681 1594 357.55      
21 Bu 1331 1261 177.45      
22 Bu 1110 1052 3.87      
23 Bu 588 557 14.85      
24 Bu 289 274 41.04      

Unscaled Zero Point Vibrational Energy (zpe) 16427.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15572.9 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 MP2=FULL/3-21G*
ABC
0.17963 0.12441 0.07350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.059 0.771 0.000
C2 0.059 -0.771 0.000
O3 -1.173 1.353 0.000
O4 1.173 -1.353 0.000
N5 1.173 1.343 0.000
N6 -1.173 -1.343 0.000
H7 1.284 2.348 0.000
H8 1.975 0.720 0.000
H9 -1.284 -2.348 0.000
H10 -1.975 -0.720 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54741.25722.45581.35822.39002.07072.03433.35112.4283
C21.54742.45581.25722.39001.35823.35112.42832.07072.0343
O31.25722.45583.58172.34692.69552.65133.21123.70212.2226
O42.45581.25723.58172.69552.34693.70212.22262.65133.2112
N51.35822.39002.34692.69553.56641.01101.01474.43383.7640
N62.39001.35822.69552.34693.56644.43383.76401.01101.0147
H72.07073.35112.65133.70211.01104.43381.76795.35184.4758
H82.03432.42833.21122.22261.01473.76401.76794.47584.2042
H93.35112.07073.70212.65134.43381.01105.35184.47581.7679
H102.42832.03432.22263.21123.76401.01474.47584.20421.7679

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.899 C1 C2 N6 110.516
C1 N5 H7 121.155 C1 N5 H8 117.293
C2 C1 O3 121.899 C2 C1 N5 110.516
C2 N6 H9 121.155 C2 N6 H10 117.293
O3 C1 N5 127.585 O4 C2 N6 127.585
H7 N5 H8 121.552 H9 N6 H10 121.552
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability