return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-337.710680
Energy at 298.15K-337.716675
HF Energy-336.755515
Nuclear repulsion energy232.421043
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/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 Ag 3781 3602 0.00      
2 Ag 3617 3446 0.00      
3 Ag 1837 1750 0.00      
4 Ag 1592 1517 0.00      
5 Ag 1433 1365 0.00      
6 Ag 1099 1047 0.00      
7 Ag 783 746 0.00      
8 Ag 536 511 0.00      
9 Ag 402 383 0.00      
10 Au 687 654 1.94      
11 Au 456 434 52.56      
12 Au 255 243 389.56      
13 Au 67 63 6.66      
14 Bg 832 792 0.00      
15 Bg 666 635 0.00      
16 Bg 217 207 0.00      
17 Bu 3782 3603 189.74      
18 Bu 3618 3446 152.56      
19 Bu 1809 1724 541.04      
20 Bu 1581 1506 288.73      
21 Bu 1326 1263 104.12      
22 Bu 1089 1037 8.33      
23 Bu 571 544 21.40      
24 Bu 279 265 35.40      

Unscaled Zero Point Vibrational Energy (zpe) 16157.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15389.9 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/cc-pVDZ
ABC
0.18584 0.12398 0.07437

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.772 0.000
C2 0.000 -0.772 0.000
O3 1.041 1.429 0.000
O4 -1.041 -1.429 0.000
N5 -1.261 1.261 0.000
N6 1.261 -1.261 0.000
H7 -1.417 2.261 0.000
H8 -2.027 0.598 0.000
H9 1.417 -2.261 0.000
H10 2.027 -0.598 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54421.23062.43471.35222.39242.05552.03493.34782.4470
C21.54422.43471.23062.39241.35223.34782.44702.05552.0349
O31.23062.43473.53552.30732.69922.59493.17863.70902.2545
O42.43471.23063.53552.69922.30733.70902.25452.59493.1786
N51.35222.39242.30732.69923.56641.01181.01384.42453.7774
N62.39241.35222.69922.30733.56644.42453.77741.01181.0138
H72.05553.34782.59493.70901.01184.42451.77115.33674.4766
H82.03492.44703.17862.25451.01383.77741.77114.47664.2277
H93.34782.05553.70902.59494.42451.01185.33674.47661.7711
H102.44702.03492.25453.17863.77741.01384.47664.22771.7711

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.263 C1 C2 N6 111.205
C1 N5 H7 120.119 C1 N5 H8 117.944
C2 C1 O3 122.263 C2 C1 N5 111.205
C2 N6 H9 120.119 C2 N6 H10 117.944
O3 C1 N5 126.532 O4 C2 N6 126.532
H7 N5 H8 121.937 H9 N6 H10 121.937
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability