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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes H in 1A'

Conformer 1 (H out)

Jump to S1C2
Vibrational Frequencies calculated at MP2=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (H in)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-352.107895
Energy at 298.15K 
Nuclear repulsion energy225.480645
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/STO-3G
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' 4033 3585 16.61      
2 A' 3808 3385 73.51      
3 A' 3589 3190 59.39      
4 A' 1889 1679 43.06      
5 A' 1861 1654 42.91      
6 A' 1727 1535 22.64      
7 A' 1635 1453 230.21      
8 A' 1403 1247 105.84      
9 A' 1217 1082 55.96      
10 A' 1111 988 6.69      
11 A' 789 701 5.22      
12 A' 622 553 8.30      
13 A' 540 480 5.93      
14 A' 365 324 16.40      
15 A' 197 175 21.75      
16 A" 901 801 66.18      
17 A" 734 652 3.90      
18 A" 570 507 1.47      
19 A" 387 344 5.29      
20 A" 141 125 4.86      
21 A" 503i 448i 274.22      

Unscaled Zero Point Vibrational Energy (zpe) 13506.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 12005.9 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/STO-3G
ABC
0.17565 0.11824 0.07067

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 -0.831 0.000
C2 0.000 0.762 0.000
O3 -1.161 1.281 0.000
O4 1.089 -1.557 0.000
O5 -1.261 -1.288 0.000
N6 1.232 1.424 0.000
H7 1.303 2.456 0.000
H8 2.105 0.872 0.000
H9 -1.732 -0.369 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 N6 H7 H8 H9
C11.59442.44041.25821.39912.54153.51392.66081.8514
C21.59441.27192.56162.40691.39862.13692.10812.0682
O32.44041.27193.62152.57092.39732.72973.29201.7456
O41.25822.56163.62152.36592.98434.01802.63243.0607
O51.39912.40692.57092.36593.68424.53773.99991.0324
N62.54151.39862.39732.98433.68421.03381.03363.4638
H73.51392.13692.72974.01804.53771.03381.77564.1457
H82.66082.10813.29202.63243.99991.03361.77564.0325
H91.85142.06821.74563.06071.03243.46384.14574.0325

picture of Oxamic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 116.275 C1 C2 N6 116.079
C1 O5 H9 98.046 C2 C1 O4 127.389
C2 C1 O5 106.857 C2 N6 H7 122.210
C2 N6 H8 119.409 O3 C2 N6 127.645
O4 C1 O5 125.753 H7 N6 H8 118.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability