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All results from a given calculation for C2H3NO3 (Oxamic acid)

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no H out 1A'
1 2 yes H in 1A'

Conformer 1 (H out)

Jump to S1C2
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-356.803549
Energy at 298.15K-356.808624
Nuclear repulsion energy233.913277
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3624 3585 113.65      
2 A' 3622 3582 68.26      
3 A' 3469 3432 57.28      
4 A' 1810 1790 220.63      
5 A' 1789 1770 306.21      
6 A' 1510 1494 125.65      
7 A' 1402 1386 70.20      
8 A' 1295 1281 40.85      
9 A' 1155 1142 200.17      
10 A' 1061 1050 6.69      
11 A' 769 761 12.32      
12 A' 590 584 69.91      
13 A' 519 513 0.33      
14 A' 402 398 5.75      
15 A' 260 257 17.20      
16 A" 821 812 5.85      
17 A" 683 675 97.28      
18 A" 649 642 38.28      
19 A" 453 448 66.96      
20 A" 365 361 108.98      
21 A" 82 81 5.77      

Unscaled Zero Point Vibrational Energy (zpe) 13164.1 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 13020.6 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 LSDA/cc-pVTZ
ABC
0.19691 0.12404 0.07610

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.740 0.000
C2 -0.063 -0.785 0.000
O3 -1.103 -1.405 0.000
O4 1.041 1.355 0.000
O5 -1.200 1.290 0.000
N6 1.180 -1.285 0.000
H7 1.321 -2.289 0.000
H8 1.956 -0.625 0.000
H9 -1.059 2.261 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 N6 H7 H8 H9
C11.52602.41201.20891.32022.34343.30452.38581.8535
C21.52601.21062.40762.36591.34002.04422.02613.2045
O32.41201.21063.49462.69712.28602.57993.15733.6665
O41.20892.40763.49462.24202.64303.65452.18142.2872
O51.32022.36592.69712.24203.50644.37793.69230.9811
N62.34341.34002.28602.64303.50641.01421.01894.1935
H73.30452.04422.57993.65454.37791.01421.78125.1349
H82.38582.02613.15732.18143.69231.01891.78124.1742
H91.85353.20453.66652.28720.98114.19355.13494.1742

picture of Oxamic acid state 1 conformation 1
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