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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-284.379795
Energy at 298.15K-284.386523
Nuclear repulsion energy176.513241
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 BLYP/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' 3587 3568 31.25      
2 A' 3400 3382 0.50      
3 A' 2974 2958 18.09      
4 A' 1731 1722 279.30      
5 A' 1638 1629 23.14      
6 A' 1421 1413 16.34      
7 A' 1339 1332 4.40      
8 A' 1254 1248 15.74      
9 A' 1113 1107 38.64      
10 A' 1064 1058 249.14      
11 A' 870 865 142.84      
12 A' 780 776 70.80      
13 A' 605 602 5.13      
14 A' 442 440 31.25      
15 A' 247 246 10.30      
16 A" 3479 3461 3.19      
17 A" 3010 2994 7.66      
18 A" 1344 1337 0.17      
19 A" 1147 1141 0.50      
20 A" 887 883 1.45      
21 A" 638 634 95.09      
22 A" 492 489 34.26      
23 A" 235 234 51.47      
24 A" 48 47 3.54      

Unscaled Zero Point Vibrational Energy (zpe) 16871.3 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 16781.8 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 BLYP/6-31+G**
ABC
0.33504 0.12500 0.09399

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.560 0.000
O2 1.187 0.865 0.000
O3 -1.011 1.495 0.000
C4 -0.565 -0.873 0.000
N5 0.420 -1.954 0.000
H6 -0.579 2.379 0.000
H7 -1.224 -0.972 0.880
H8 -1.224 -0.972 -0.880
H9 1.033 -1.877 0.819
H10 1.033 -1.877 -0.819

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.22531.37681.54042.54921.90922.14902.14902.77062.7706
O21.22532.28572.46792.92202.32583.15613.15612.86652.8665
O31.37682.28572.40973.73440.98402.62752.62754.02704.0270
C41.54042.46792.40971.46283.25251.10381.10382.05672.0567
N52.54922.92203.73441.46284.44742.10822.10821.02531.0253
H61.90922.32580.98403.25254.44743.52403.52404.62444.6244
H72.14903.15612.62751.10382.10823.52401.75952.43232.9661
H82.14903.15612.62751.10382.10823.52401.75952.96612.4323
H92.77062.86654.02702.05671.02534.62442.43232.96611.6379
H102.77062.86654.02702.05671.02534.62442.96612.43231.6379

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 106.757 C1 C4 N5 116.145
C1 C4 H7 107.578 C1 C4 H8 107.578
O2 C1 O3 122.789 O2 C1 C4 125.949
O3 C1 C4 111.262 C4 N5 H9 110.272
C4 N5 H10 110.272 N5 C4 H7 109.659
N5 C4 H8 109.659 H7 C4 H8 105.694
H9 N5 H10 106.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.341      
2 O -0.433      
3 O -0.406      
4 C -0.207      
5 N -0.580      
6 H 0.351      
7 H 0.173      
8 H 0.173      
9 H 0.294      
10 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.763 0.843 0.000 1.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.562 -2.918 0.000
y -2.918 -31.359 0.000
z 0.000 0.000 -28.047
Traceless
 xyz
x -3.858 -2.918 0.000
y -2.918 -0.555 0.000
z 0.000 0.000 4.413
Polar
3z2-r28.826
x2-y2-2.202
xy-2.918
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000