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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-283.703079
Energy at 298.15K-283.710045
HF Energy-282.856225
Nuclear repulsion energy179.268317
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 MP3=FULL/6-31+G**
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' 3894 3628 73.84      
2 A' 3624 3376 2.39      
3 A' 3152 2936 14.07      
4 A' 1903 1773 317.59      
5 A' 1733 1614 26.13      
6 A' 1520 1416 12.17      
7 A' 1466 1366 30.30      
8 A' 1352 1260 21.94      
9 A' 1216 1133 173.39      
10 A' 1175 1095 132.39      
11 A' 960 894 125.08      
12 A' 859 800 93.49      
13 A' 653 609 8.34      
14 A' 476 444 34.16      
15 A' 263 245 10.47      
16 A" 3711 3457 6.81      
17 A" 3200 2982 6.40      
18 A" 1421 1323 0.08      
19 A" 1214 1131 0.90      
20 A" 942 877 1.48      
21 A" 648 604 107.02      
22 A" 517 482 43.91      
23 A" 235 219 55.92      
24 A" 60 55 5.51      

Unscaled Zero Point Vibrational Energy (zpe) 18096.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 16858.7 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 MP3=FULL/6-31+G**
ABC
0.34530 0.12928 0.09715

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.551 0.000
O2 1.182 0.824 0.000
O3 -0.985 1.477 0.000
C4 -0.569 -0.846 0.000
N5 0.402 -1.914 0.000
H6 -0.538 2.330 0.000
H7 -1.217 -0.925 0.872
H8 -1.217 -0.925 -0.872
H9 0.999 -1.864 0.814
H10 0.999 -1.864 -0.814

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.21301.35201.50842.49741.85852.10212.10212.73752.7375
O21.21302.26312.41992.84692.28573.09403.09402.81522.8152
O31.35202.26312.35983.66360.96312.56572.56573.97023.9702
C41.50842.41992.35981.44363.17601.08881.08882.03912.0391
N52.49742.84693.66361.44364.34662.08782.08781.01011.0101
H61.85852.28570.96313.17604.34663.43733.43734.54054.5405
H72.10213.09402.56571.08882.08783.43731.74362.40712.9380
H82.10213.09402.56571.08882.08783.43731.74362.93802.4071
H92.73752.81523.97022.03911.01014.54052.40712.93801.6274
H102.73752.81523.97022.03911.01014.54052.93802.40711.6274

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 105.563 C1 C4 N5 115.537
C1 C4 H7 106.956 C1 C4 H8 106.956
O2 C1 O3 123.750 O2 C1 C4 125.192
O3 C1 C4 111.058 C4 N5 H9 111.177
C4 N5 H10 111.177 N5 C4 H7 110.272
N5 C4 H8 110.272 H7 C4 H8 106.389
H9 N5 H10 107.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability