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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-283.664192
Energy at 298.15K-283.671239
HF Energy-282.846178
Nuclear repulsion energy179.491035
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 MP3/6-31+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' 3904 3633 61.14      
2 A' 3609 3358 0.77      
3 A' 3154 2935 14.25      
4 A' 1929 1795 266.28      
5 A' 1732 1612 21.58      
6 A' 1528 1422 8.91      
7 A' 1478 1375 35.36      
8 A' 1366 1271 12.51      
9 A' 1226 1141 222.79      
10 A' 1184 1102 71.93      
11 A' 997 927 156.43      
12 A' 871 810 73.64      
13 A' 656 610 12.22      
14 A' 477 444 34.62      
15 A' 268 249 9.51      
16 A" 3689 3433 1.60      
17 A" 3201 2979 8.98      
18 A" 1432 1332 0.30      
19 A" 1220 1135 1.06      
20 A" 950 884 2.28      
21 A" 673 626 117.00      
22 A" 523 486 32.84      
23 A" 247 230 54.11      
24 A" 72 67 5.37      

Unscaled Zero Point Vibrational Energy (zpe) 18192.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 16927.8 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 MP3/6-31+G**
ABC
0.34584 0.13005 0.09760

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.549 0.000
O2 1.183 0.812 0.000
O3 -0.981 1.478 0.000
C4 -0.575 -0.845 0.000
N5 0.401 -1.908 0.000
H6 -0.516 2.320 0.000
H7 -1.224 -0.925 0.872
H8 -1.224 -0.925 -0.872
H9 0.998 -1.831 0.810
H10 0.998 -1.831 -0.810

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.21181.35131.50872.48961.84452.10542.10542.70562.7056
O21.21182.26452.41642.83032.27153.09373.09372.77092.7709
O31.35132.26452.35903.65740.96212.56862.56863.94073.9407
C41.50872.41642.35901.44263.16631.08971.08972.02612.0261
N52.48962.83033.65741.44264.32632.08902.08901.01001.0100
H61.84452.27150.96213.16634.32633.43463.43464.49264.4926
H72.10543.09372.56861.08972.08903.43461.74462.40032.9307
H82.10543.09372.56861.08972.08903.43461.74462.93072.4003
H92.70562.77093.94072.02611.01004.49262.40032.93071.6209
H102.70562.77093.94072.02611.01004.49262.93072.40031.6209

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 104.489 C1 C4 N5 115.021
C1 C4 H7 107.136 C1 C4 H8 107.136
O2 C1 O3 124.038 O2 C1 C4 124.939
O3 C1 C4 111.023 C4 N5 H9 110.148
C4 N5 H10 110.148 N5 C4 H7 110.389
N5 C4 H8 110.389 H7 C4 H8 106.346
H9 N5 H10 106.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability