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Geometry for NH2CH2CH2COOH (β–alanine) 1A C1

1910171554
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.8981 0.5769 0.1420   -1.9018 0.5629 0.1490
C2 1.3618 -0.6960 -0.3589   -1.3580 -0.7061 -0.3536
C3 0.0105 -0.9943 0.2860   -0.0021 -0.9943 0.2863
C4 -1.0792 0.0376 0.0241   1.0790 0.0455 0.0200
O5 -0.6724 1.3091 -0.0524   0.6625 1.3140 -0.0552
O6 -2.2416 -0.2659 -0.0860   2.2431 -0.2494 -0.0943
H7 2.6754 0.8994 -0.4235   -2.6836 0.8795 -0.4137
H8 2.2417 0.4773 1.0926   -2.2411 0.4611 1.1009
H9 2.0426 -1.5439 -0.1889   -2.0318 -1.5590 -0.1808
H10 1.2350 -0.5957 -1.4445   -1.2360 -0.6052 -1.4397
H11 -0.3726 -1.9603 -0.0576   0.3868 -1.9575 -0.0585
H12 0.1278 -1.0716 1.3784   -0.1147 -1.0720 1.3791
H13 0.3158 1.3276 0.0491   -0.3254 1.3252 0.0499
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4693 2.4602 3.0281 2.6798 4.2308 1.0139 1.0157 2.1513 2.0813 3.4108 2.7166 1.7539
C2 1.4693 1.5267 2.5774 2.8726 3.6392 2.0676 2.0634 1.1006 1.0975 2.1674 2.1638 2.3142
C3 2.4602 1.5267 1.5234 2.4262 2.3960 3.3453 2.7919 2.1580 2.1570 1.0945 1.1014 2.3538
C4 3.0281 2.5774 1.5234 1.3372 1.2064 3.8782 3.5162 3.5060 2.8130 2.1207 2.1263 1.9002
O5 2.6798 2.8726 2.4262 1.3372 2.2236 3.3931 3.2395 3.9407 3.0339 3.2831 2.8904 0.9935
O6 4.2308 3.6392 2.3960 1.2064 2.2236 5.0645 4.6948 4.4719 3.7471 2.5228 2.8995 3.0162
H7 1.0139 2.0676 3.3453 3.8782 3.3931 5.0645 1.6325 2.5348 2.3135 4.1955 3.6908 2.4443
H8 1.0157 2.0634 2.7919 3.5162 3.2395 4.6948 1.6325 2.4015 2.9328 3.7549 2.6362 2.3497
H9 2.1513 1.1006 2.1580 3.5060 3.9407 4.4719 2.5348 2.4015 1.7685 2.4543 2.5191 3.3592
H10 2.0813 1.0975 2.1570 2.8130 3.0339 3.7471 2.3135 2.9328 1.7685 2.5239 3.0693 2.6028
H11 3.4108 2.1674 1.0945 2.1207 3.2831 2.5228 4.1955 3.7549 2.4543 2.5239 1.7613 3.3609
H12 2.7166 2.1638 1.1014 2.1263 2.8904 2.8995 3.6908 2.6362 2.5191 3.0693 1.7613 2.7492
H13 1.7539 2.3142 2.3538 1.9002 0.9935 3.0162 2.4443 2.3497 3.3592 2.6028 3.3609 2.7492
Maximum atom distance is 5.0645Å between atoms O6 and H7.
picture of β–alanine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 110.386 C2 C3 C4 115.348
C3 C4 O5 115.867 C3 C4 O6 122.310
O5 C4 O6 121.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 112.890 N1 C2 H10 107.473
C2 N1 H7 111.419 C2 N1 H8 110.954
C2 C3 H11 110.466 C2 C3 H12 109.782
C3 C2 H9 109.370 C3 C2 H10 109.476
C4 C3 H11 107.064 C4 C3 H12 107.110
C4 O5 H13 108.329 H7 N1 H8 107.091
H9 C2 H10 107.137 H11 C3 H12 106.662

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.