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All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-283.173549
Energy at 298.15K-283.180559
Nuclear repulsion energy177.249552
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 CISD/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' 3773 3539 48.78      
2 A' 3648 3421 2.77      
3 A' 3137 2942 11.87      
4 A' 1821 1708 246.58      
5 A' 1801 1689 24.29      
6 A' 1562 1464 20.82      
7 A' 1475 1383 20.42      
8 A' 1381 1295 16.07      
9 A' 1206 1131 43.90      
10 A' 1156 1084 262.74      
11 A' 901 845 49.85      
12 A' 773 725 329.13      
13 A' 654 613 1.36      
14 A' 477 447 44.80      
15 A' 266 249 14.43      
16 A" 3755 3521 6.35      
17 A" 3181 2983 7.85      
18 A" 1437 1347 0.05      
19 A" 1247 1170 0.26      
20 A" 959 899 5.98      
21 A" 658 617 178.90      
22 A" 533 499 46.42      
23 A" 248 232 59.84      
24 A" 83 78 4.89      

Unscaled Zero Point Vibrational Energy (zpe) 18064.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 16941.2 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 CISD/6-31G
ABC
0.33650 0.12675 0.09512

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.548 0.000
O2 1.191 0.852 0.000
O3 -1.003 1.493 0.000
C4 -0.567 -0.861 0.000
N5 0.427 -1.920 0.000
H6 -0.646 2.397 0.000
H7 -1.217 -0.961 0.874
H8 -1.217 -0.961 -0.874
H9 0.995 -1.960 0.832
H10 0.995 -1.960 -0.832

Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C11.22951.37781.51932.50491.95812.12662.12662.82382.8238
O21.22952.28592.45532.87572.40023.13873.13872.93962.9396
O31.37782.28592.39403.70030.97182.61342.61344.07514.0751
C41.51932.45532.39401.45253.25881.09371.09372.08332.0833
N52.50492.87573.70031.45254.44802.09462.09461.00841.0084
H61.95812.40020.97183.25884.44803.51603.51604.72934.7293
H72.12663.13872.61341.09372.09463.51601.74832.42742.9670
H82.12663.13872.61341.09372.09463.51601.74832.96702.4274
H92.82382.93964.07512.08331.00844.72932.42742.96701.6649
H102.82382.93964.07512.08331.00844.72932.96702.42741.6649

picture of Glycine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 111.734 C1 C4 N5 114.878
C1 C4 H7 107.835 C1 C4 H8 107.835
O2 C1 O3 122.400 O2 C1 C4 126.243
O3 C1 C4 111.357 C4 N5 H9 114.477
C4 N5 H10 114.477 N5 C4 H7 109.896
N5 C4 H8 109.896 H7 C4 H8 106.111
H9 N5 H10 111.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability