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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-283.634051
Energy at 298.15K-283.641091
HF Energy-282.828663
Nuclear repulsion energy179.381803
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/6-31G*
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' 3768 3536 63.96      
2 A' 3538 3320 0.91      
3 A' 3120 2927 11.90      
4 A' 1932 1813 271.24      
5 A' 1752 1643 24.76      
6 A' 1527 1433 12.50      
7 A' 1479 1388 38.43      
8 A' 1368 1284 5.88      
9 A' 1230 1154 233.52      
10 A' 1188 1114 63.16      
11 A' 1007 945 172.51      
12 A' 874 820 71.17      
13 A' 658 618 12.32      
14 A' 478 449 35.54      
15 A' 268 251 9.54      
16 A" 3618 3395 2.11      
17 A" 3163 2968 6.94      
18 A" 1431 1343 0.30      
19 A" 1222 1146 1.06      
20 A" 953 894 3.32      
21 A" 679 637 120.46      
22 A" 527 494 35.63      
23 A" 245 230 58.11      
24 A" 74 70 5.61      

Unscaled Zero Point Vibrational Energy (zpe) 18048.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 16935.3 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/6-31G*
ABC
0.34590 0.12999 0.09761

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.548 0.000
O2 1.183 0.811 0.000
O3 -0.979 1.479 0.000
C4 -0.577 -0.844 0.000
N5 0.399 -1.908 0.000
H6 -0.507 2.328 0.000
H7 -1.229 -0.926 0.876
H8 -1.229 -0.926 -0.876
H9 1.001 -1.835 0.815
H10 1.001 -1.835 -0.815

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.21131.35081.50732.48831.85032.10992.10992.70992.7099
O21.21132.26252.41532.82882.27103.09823.09822.77372.7737
O31.35082.26252.35803.65660.97082.57212.57213.94513.9451
C41.50732.41532.35801.44353.17281.09501.09502.03302.0330
N52.48832.82883.65661.44354.33142.09332.09331.01521.0152
H61.85032.27100.97083.17284.33143.44623.44624.50144.5014
H72.10993.09822.57211.09502.09333.44621.75152.40852.9419
H82.10993.09822.57211.09502.09333.44621.75152.94192.4085
H92.70992.77373.94512.03301.01524.50142.40852.94191.6294
H102.70992.77373.94512.03301.01524.50142.94192.40851.6294

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 104.496 C1 C4 N5 114.949
C1 C4 H7 107.279 C1 C4 H8 107.279
O2 C1 O3 123.938 O2 C1 C4 125.000
O3 C1 C4 111.063 C4 N5 H9 110.338
C4 N5 H10 110.338 N5 C4 H7 110.346
N5 C4 H8 110.346 H7 C4 H8 106.219
H9 N5 H10 106.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability