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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-283.600628
Energy at 298.15K-283.607624
HF Energy-282.826643
Nuclear repulsion energy178.682399
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3690 3480 65.98      
2 A' 3523 3322 1.45      
3 A' 3122 2944 11.51      
4 A' 1850 1744 215.13      
5 A' 1739 1640 22.56      
6 A' 1524 1437 13.09      
7 A' 1451 1369 27.16      
8 A' 1344 1267 13.21      
9 A' 1205 1136 106.58      
10 A' 1165 1099 179.95      
11 A' 994 937 184.99      
12 A' 859 810 63.60      
13 A' 642 606 9.36      
14 A' 471 444 36.25      
15 A' 264 249 9.30      
16 A" 3616 3410 3.62      
17 A" 3174 2993 5.90      
18 A" 1424 1343 0.33      
19 A" 1213 1144 0.68      
20 A" 945 891 2.28      
21 A" 682 643 119.04      
22 A" 521 492 32.74      
23 A" 248 234 57.73      
24 A" 69 65 5.28      

Unscaled Zero Point Vibrational Energy (zpe) 17867.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 16849.1 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 MP2/6-31G*
ABC
0.34056 0.12960 0.09696

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.549 0.000
O2 1.195 0.817 0.000
O3 -0.994 1.476 0.000
C4 -0.576 -0.847 0.000
N5 0.403 -1.908 0.000
H6 -0.523 2.330 0.000
H7 -1.228 -0.933 0.876
H8 -1.228 -0.933 -0.876
H9 1.004 -1.833 0.816
H10 1.004 -1.833 -0.816

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.22461.35931.51042.49031.85632.11442.11442.71062.7106
O21.22462.28622.43002.83822.28953.11423.11422.77902.7790
O31.35932.28622.36063.66140.97542.57402.57403.95063.9506
C41.51042.43002.36061.44363.17781.09491.09492.03312.0331
N52.49032.83823.66141.44364.33862.09182.09181.01621.0162
H61.85632.28950.97543.17784.33863.45143.45144.50874.5087
H72.11443.11422.57401.09492.09183.45141.75112.40712.9411
H82.11443.11422.57401.09492.09183.45141.75112.94112.4071
H92.71062.77903.95062.03311.01624.50872.40712.94111.6311
H102.71062.77903.95062.03311.01624.50872.94112.40711.6311

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 104.122 C1 C4 N5 114.910
C1 C4 H7 107.433 C1 C4 H8 107.433
O2 C1 O3 124.372 O2 C1 C4 125.046
O3 C1 C4 110.582 C4 N5 H9 110.277
C4 N5 H10 110.277 N5 C4 H7 110.225
N5 C4 H8 110.225 H7 C4 H8 106.204
H9 N5 H10 106.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability