return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-283.772784
Energy at 298.15K-283.779785
HF Energy-282.913765
Nuclear repulsion energy179.231487
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 MP2/6-311G**
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' 3818 3628 65.99      
2 A' 3548 3372 1.20      
3 A' 3102 2948 14.86      
4 A' 1843 1751 227.85      
5 A' 1677 1593 19.48      
6 A' 1481 1407 11.68      
7 A' 1430 1359 27.69      
8 A' 1329 1263 10.97      
9 A' 1196 1136 102.41      
10 A' 1155 1098 197.05      
11 A' 983 934 150.97      
12 A' 853 810 62.37      
13 A' 645 613 9.66      
14 A' 472 448 31.52      
15 A' 264 250 8.87      
16 A" 3632 3451 3.22      
17 A" 3153 2996 7.64      
18 A" 1408 1338 0.69      
19 A" 1194 1135 1.08      
20 A" 936 890 1.32      
21 A" 652 620 91.65      
22 A" 507 482 42.38      
23 A" 259 246 49.35      
24 A" 64 60 3.49      

Unscaled Zero Point Vibrational Energy (zpe) 17800.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 16913.6 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 MP2/6-311G**
ABC
0.34369 0.12987 0.09735

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.550 0.000
O2 1.178 0.822 0.000
O3 -0.981 1.484 0.000
C4 -0.577 -0.856 0.000
N5 0.406 -1.922 0.000
H6 -0.524 2.336 0.000
H7 -1.229 -0.946 0.875
H8 -1.229 -0.946 -0.875
H9 1.014 -1.802 0.805
H10 1.014 -1.802 -0.805

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.20861.35401.51972.50561.86132.12482.12482.68462.6846
O21.20862.25742.42802.85082.27773.11183.11182.74972.7497
O31.35402.25742.37383.67760.96712.59462.59463.92693.9269
C41.51972.42802.37381.45113.19221.09451.09452.01852.0185
N52.50562.85083.67761.45114.35892.09552.09551.01521.0152
H61.86132.27770.96713.19224.35893.46933.46934.48734.4873
H72.12483.11182.59461.09452.09553.46931.74992.40102.9293
H82.12483.11182.59461.09452.09553.46931.74992.92932.4010
H92.68462.74973.92692.01851.01524.48732.40102.92931.6092
H102.68462.74973.92692.01851.01524.48732.92932.40101.6092

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 105.411 C1 C4 N5 114.986
C1 C4 H7 107.623 C1 C4 H8 107.623
O2 C1 O3 123.404 O2 C1 C4 125.342
O3 C1 C4 111.254 C4 N5 H9 108.567
C4 N5 H10 108.567 N5 C4 H7 110.028
N5 C4 H8 110.028 H7 C4 H8 106.148
H9 N5 H10 104.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability