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

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes H out 1A'
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-357.631920
Energy at 298.15K-357.636920
HF Energy-356.603055
Nuclear repulsion energy230.737718
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/aug-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 A' 3756 3602 91.12      
2 A' 3732 3579 93.83      
3 A' 3600 3452 72.27      
4 A' 1775 1702 142.15      
5 A' 1756 1684 432.10      
6 A' 1599 1534 80.54      
7 A' 1433 1374 13.56      
8 A' 1318 1264 53.28      
9 A' 1177 1129 298.16      
10 A' 1083 1039 3.32      
11 A' 781 749 3.68      
12 A' 602 577 68.20      
13 A' 526 505 0.10      
14 A' 413 396 3.54      
15 A' 269 258 14.63      
16 A" 822 789 5.37      
17 A" 671 643 120.11      
18 A" 632 606 7.86      
19 A" 432 415 1.15      
20 A" 311 298 199.10      
21 A" 64 61 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 13375.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 12826.8 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/aug-cc-pVDZ
ABC
0.19201 0.12015 0.07391

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.755 0.000
C2 -0.051 -0.785 0.000
O3 -1.104 -1.418 0.000
O4 1.045 1.392 0.000
O5 -1.232 1.296 0.000
N6 1.202 -1.316 0.000
H7 1.309 -2.322 0.000
H8 2.008 -0.704 0.000
H9 -1.101 2.262 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 N6 H7 H8 H9
C11.54072.43741.22441.34562.39433.34322.48231.8666
C21.54071.22862.43812.39301.36092.05192.06103.2230
O32.43741.22863.53842.71762.30832.57643.19313.6804
O41.22442.43813.53842.27902.71313.72352.30742.3155
O51.34562.39302.71762.27903.57044.42093.80790.9746
N62.39431.36092.30832.71313.57041.01121.01214.2551
H73.34322.05192.57643.72354.42091.01121.76215.1785
H82.48232.06103.19312.30743.80791.01211.76214.2972
H91.86663.22303.68042.31550.97464.25515.17854.2972

picture of Oxamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 122.922 C1 C2 N6 111.057
C1 O5 H9 106.014 C2 C1 O4 123.294
C2 C1 O5 111.833 C2 N6 H7 119.025
C2 N6 H8 119.850 O3 C2 N6 126.021
O4 C1 O5 124.873 H7 N6 H8 121.125
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability