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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-283.616163
Energy at 298.15K-283.623195
HF Energy-282.828477
Nuclear repulsion energy179.232793
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3767 3536 63.79      
2 A' 3537 3320 0.88      
3 A' 3120 2929 11.89      
4 A' 1928 1809 270.33      
5 A' 1751 1643 24.59      
6 A' 1527 1433 12.35      
7 A' 1477 1386 37.92      
8 A' 1367 1283 5.36      
9 A' 1229 1153 234.19      
10 A' 1186 1114 63.51      
11 A' 1007 945 173.11      
12 A' 873 820 69.29      
13 A' 657 617 12.42      
14 A' 477 448 35.62      
15 A' 267 251 9.45      
16 A" 3617 3395 2.03      
17 A" 3164 2970 7.03      
18 A" 1430 1342 0.30      
19 A" 1220 1145 1.04      
20 A" 952 893 3.18      
21 A" 677 635 121.13      
22 A" 524 492 34.99      
23 A" 245 230 58.10      
24 A" 73 69 5.47      

Unscaled Zero Point Vibrational Energy (zpe) 18035.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 16928.1 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 MP3/6-31G*
ABC
0.34543 0.12972 0.09742

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.548 0.000
O2 1.178 0.813 0.000
O3 -0.967 1.492 0.000
C4 -0.584 -0.852 0.000
N5 0.398 -1.923 0.000
H6 -0.512 2.354 0.000
H7 -1.237 -0.945 0.874
H8 -1.237 -0.945 -0.874
H9 1.007 -1.811 0.808
H10 1.007 -1.811 -0.808

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.20781.35181.51722.50291.87742.12722.12722.68942.6894
O21.20782.25032.42472.84562.28753.11323.11322.75132.7513
O31.35182.25032.37613.67820.97422.60372.60373.93253.9325
C41.51722.42472.37611.45243.20731.09551.09552.02542.0254
N52.50292.84563.67821.45244.37302.09632.09631.01791.0179
H61.87742.28750.97423.20734.37303.48933.48934.50684.5068
H72.12723.11322.60371.09552.09633.48931.74832.40682.9354
H82.12723.11322.60371.09552.09633.48931.74832.93542.4068
H92.68942.75133.93252.02541.01794.50682.40682.93541.6153
H102.68942.75133.93252.02541.01794.50682.93542.40681.6153

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 106.505 C1 C4 N5 114.868
C1 C4 H7 107.920 C1 C4 H8 107.920
O2 C1 O3 122.987 O2 C1 C4 125.312
O3 C1 C4 111.701 C4 N5 H9 108.877
C4 N5 H10 108.877 N5 C4 H7 109.931
N5 C4 H8 109.931 H7 C4 H8 105.860
H9 N5 H10 105.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability