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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-335.498881
HF Energy-334.838749
Nuclear repulsion energy230.653379
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 3696 3529 0.00      
2 Ag 3549 3388 0.00      
3 Ag 1767 1687 0.00      
4 Ag 1641 1567 0.00      
5 Ag 1400 1336 0.00      
6 Ag 1118 1067 0.00      
7 Ag 743 710 0.00      
8 Ag 551 526 0.00      
9 Ag 417 398 0.00      
10 Au 692 660 90.09      
11 Au 640 611 574.58      
12 Au 430 410 87.44      
13 Au 142 136 8.33      
14 Bg 844 806 0.00      
15 Bg 697 666 0.00      
16 Bg 565 540 0.00      
17 Bu 3696 3529 142.72      
18 Bu 3549 3388 147.49      
19 Bu 1722 1644 249.80      
20 Bu 1681 1605 357.09      
21 Bu 1331 1271 177.53      
22 Bu 1110 1060 3.88      
23 Bu 588 561 14.83      
24 Bu 289 276 41.06      

Unscaled Zero Point Vibrational Energy (zpe) 16427.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15685.3 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 MP2=FULL/3-21G
ABC
0.17963 0.12440 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 0.000 0.774 0.000
C2 0.000 -0.774 0.000
O3 1.067 1.438 0.000
O4 -1.067 -1.438 0.000
N5 -1.272 1.250 0.000
N6 1.272 -1.250 0.000
H7 -1.459 2.243 0.000
H8 -2.024 0.568 0.000
H9 1.459 -2.243 0.000
H10 2.024 -0.568 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54751.25712.45591.35822.38992.07092.03423.35122.4281
C21.54752.45591.25712.38991.35823.35122.42812.07092.0342
O31.25712.45593.58182.34692.69562.65153.21113.70222.2226
O42.45591.25713.58182.69562.34693.70222.22262.65153.2111
N51.35822.38992.34692.69563.56621.01111.01464.43383.7638
N62.38991.35822.69562.34693.56624.43383.76381.01111.0146
H72.07093.35122.65153.70221.01114.43381.76785.35204.4759
H82.03422.42813.21112.22261.01463.76381.76784.47594.2040
H93.35122.07093.70222.65154.43381.01115.35204.47591.7678
H102.42812.03422.22263.21113.76381.01464.47594.20401.7678

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.910 C1 C2 N6 110.506
C1 N5 H7 121.170 C1 N5 H8 117.297
C2 C1 O3 121.910 C2 C1 N5 110.506
C2 N6 H9 121.170 C2 N6 H10 117.297
O3 C1 N5 127.583 O4 C2 N6 127.583
H7 N5 H8 121.533 H9 N6 H10 121.533
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability