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=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-337.226748
Energy at 298.15K-337.233385
HF Energy-336.565783
Nuclear repulsion energy229.336039
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/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 Ag 3748 3561 0.00      
2 Ag 3598 3419 0.00      
3 Ag 1746 1659 0.00      
4 Ag 1635 1553 0.00      
5 Ag 1461 1388 0.00      
6 Ag 1120 1064 0.00      
7 Ag 772 733 0.00      
8 Ag 541 514 0.00      
9 Ag 412 392 0.00      
10 Au 643 611 23.28      
11 Au 620 589 785.40      
12 Au 405 385 29.03      
13 Au 98 93 11.81      
14 Bg 748 711 0.00      
15 Bg 642 610 0.00      
16 Bg 573 544 0.00      
17 Bu 3749 3562 141.53      
18 Bu 3598 3419 165.83      
19 Bu 1697 1612 613.03      
20 Bu 1673 1590 67.69      
21 Bu 1345 1278 167.95      
22 Bu 1111 1056 4.31      
23 Bu 581 552 21.97      
24 Bu 284 270 37.58      

Unscaled Zero Point Vibrational Energy (zpe) 16400.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 15582.4 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/6-31G
ABC
0.18057 0.12109 0.07248

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.768 0.000
C2 0.000 -0.768 0.000
O3 1.085 1.429 0.000
O4 -1.085 -1.429 0.000
N5 -1.254 1.301 0.000
N6 1.254 -1.301 0.000
H7 -1.375 2.304 0.000
H8 -2.055 0.683 0.000
H9 1.375 -2.304 0.000
H10 2.055 -0.683 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53641.27032.45061.36232.41972.06172.05703.36622.5158
C21.53642.45061.27032.41971.36233.36622.51582.06172.0570
O31.27032.45063.58862.34182.73602.61083.22743.74492.3244
O42.45061.27033.58862.73602.34183.74492.32442.61083.2274
N51.36232.41972.34182.73603.61401.01031.01254.46233.8582
N62.41971.36232.73602.34183.61404.46233.85821.01031.0125
H72.06173.36622.61083.74491.01034.46231.75845.36694.5487
H82.05702.51583.22742.32441.01253.85821.75844.54874.3313
H93.36622.06173.74492.61084.46231.01035.36694.54871.7584
H102.51582.05702.32443.22743.85821.01254.54874.33131.7584

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.362 C1 C2 N6 113.043
C1 N5 H7 119.949 C1 N5 H8 119.298
C2 C1 O3 121.362 C2 C1 N5 113.043
C2 N6 H9 119.949 C2 N6 H10 119.298
O3 C1 N5 125.595 O4 C2 N6 125.595
H7 N5 H8 120.752 H9 N6 H10 120.752
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability