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: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-337.661305
Energy at 298.15K-337.667493
HF Energy-336.721996
Nuclear repulsion energy233.245292
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 CCD/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 3771 3569 0.00      
2 Ag 3637 3443 0.00      
3 Ag 1889 1788 0.00      
4 Ag 1658 1570 0.00      
5 Ag 1486 1407 0.00      
6 Ag 1140 1079 0.00      
7 Ag 799 756 0.00      
8 Ag 549 520 0.00      
9 Ag 416 394 0.00      
10 Au 681 644 3.06      
11 Au 468 443 148.33      
12 Au 310 294 491.43      
13 Au 70 66 0.42      
14 Bg 812 769 0.00      
15 Bg 659 624 0.00      
16 Bg 287 272 0.00      
17 Bu 3772 3570 170.32      
18 Bu 3638 3443 168.79      
19 Bu 1859 1759 659.31      
20 Bu 1642 1554 347.75      
21 Bu 1362 1289 157.07      
22 Bu 1128 1068 8.81      
23 Bu 585 553 28.53      
24 Bu 293 277 37.47      

Unscaled Zero Point Vibrational Energy (zpe) 16454.9 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 15574.6 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 CCD/6-31G*
ABC
0.18811 0.12429 0.07484

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.770 0.000
C2 0.000 -0.770 0.000
O3 1.043 1.410 0.000
O4 -1.043 -1.410 0.000
N5 -1.247 1.276 0.000
N6 1.247 -1.276 0.000
H7 -1.382 2.277 0.000
H8 -2.035 0.644 0.000
H9 1.382 -2.277 0.000
H10 2.035 -0.644 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53951.22402.41631.34562.39602.04492.03843.34532.4774
C21.53952.41631.22402.39601.34563.34532.47742.04492.0384
O31.22402.41633.50762.29392.69372.57613.17193.70172.2801
O42.41631.22403.50762.69372.29393.70172.28012.57613.1719
N51.34562.39602.29392.69373.56831.00931.01054.41983.8017
N62.39601.34562.69372.29393.56834.41983.80171.00931.0105
H72.04493.34532.57613.70171.00934.41981.75815.32684.4949
H82.03842.47743.17192.28011.01053.80171.75814.49494.2680
H93.34532.04493.70172.57614.41981.00935.32684.49491.7581
H102.47742.03842.28013.17193.80171.01054.49494.26801.7581

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.517 C1 C2 N6 112.117
C1 N5 H7 119.851 C1 N5 H8 119.126
C2 C1 O3 121.517 C2 C1 N5 112.117
C2 N6 H9 119.851 C2 N6 H10 119.126
O3 C1 N5 126.367 O4 C2 N6 126.367
H7 N5 H8 121.023 H9 N6 H10 121.023
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability