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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-337.861532
Energy at 298.15K 
HF Energy-336.845217
Nuclear repulsion energy233.166170
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/TZVP
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 3772 3576 0.00      
2 Ag 3622 3433 0.00      
3 Ag 1800 1707 0.00      
4 Ag 1605 1522 0.00      
5 Ag 1433 1359 0.00      
6 Ag 1102 1045 0.00      
7 Ag 777 736 0.00      
8 Ag 537 509 0.00      
9 Ag 404 383 0.00      
10 Au 647 613 0.53      
11 Au 403 382 7.54      
12 Au 152 144 254.87      
13 Au 199i 188i 237.74      
14 Bg 775 735 0.00      
15 Bg 616 584 0.00      
16 Bg 196i 186i 0.00      
17 Bu 3773 3576 190.96      
18 Bu 3623 3434 160.81      
19 Bu 1777 1684 637.24      
20 Bu 1608 1524 256.14      
21 Bu 1322 1253 153.43      
22 Bu 1090 1034 5.87      
23 Bu 581 551 23.10      
24 Bu 278 264 35.50      

Unscaled Zero Point Vibrational Energy (zpe) 15651.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 14835.6 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/TZVP
ABC
0.18820 0.12392 0.07472

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.059 0.768 0.000
C2 0.059 -0.768 0.000
O3 -1.147 1.334 0.000
O4 1.147 -1.334 0.000
N5 1.147 1.365 0.000
N6 -1.147 -1.365 0.000
H7 1.205 2.369 0.000
H8 1.974 0.792 0.000
H9 -1.205 -2.369 0.000
H10 -1.974 -0.792 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54131.22562.42361.34542.39472.03952.03383.33992.4703
C21.54132.42361.22562.39471.34543.33992.47032.03952.0338
O31.22562.42363.51802.29322.69932.56913.16773.70342.2814
O42.42361.22563.51802.69932.29323.70342.28142.56913.1677
N51.34542.39472.29322.69933.56561.00541.00714.41283.7938
N62.39471.34542.69932.29323.56564.41283.79381.00541.0071
H72.03953.33992.56913.70341.00544.41281.75485.31544.4831
H82.03382.47033.16772.28141.00713.79381.75484.48314.2546
H93.33992.03953.70342.56914.41281.00545.31544.48311.7548
H102.47032.03382.28143.16773.79381.00714.48314.25461.7548

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.894 C1 C2 N6 111.930
C1 N5 H7 119.666 C1 N5 H8 118.957
C2 C1 O3 121.894 C2 C1 N5 111.930
C2 N6 H9 119.666 C2 N6 H10 118.957
O3 C1 N5 126.176 O4 C2 N6 126.176
H7 N5 H8 121.377 H9 N6 H10 121.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability