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Geometry for CH3CH(NH2)COOH (Alanine) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N

HF/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0753 1.3516 -0.0423   -0.9806 1.4222 -0.0256
C2 1.4740 -1.1239 -0.1884   -1.5483 -1.0189 -0.1895
C3 0.6382 0.0234 0.3671   -0.6333 0.0638 0.3707
C4 -0.8484 -0.1699 0.0495   0.8350 -0.2279 0.0436
O5 -1.5316 0.9392 -0.1393   1.5915 0.8335 -0.1399
O6 -1.3579 -1.2318 0.0177   1.2706 -1.3218 0.0005
H7 1.3949 1.3594 -0.9891   -1.3034 1.4597 -0.9706
H8 1.8175 1.6896 0.5304   -1.6952 1.8053 0.5537
H9 1.0969 -2.0752 0.1551   -1.2354 -1.9966 0.1443
H10 1.4491 -1.1259 -1.2730   -1.5288 -1.0135 -1.2743
H11 0.6804 -0.0055 1.4514   -0.6722 0.0288 1.4550
H12 2.5044 -1.0164 0.1287   -2.5674 -0.8439 0.1340
H13 -0.9375 1.6765 -0.1042   1.0494 1.6094 -0.0958
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5116 1.4570 2.4544 2.6411 3.5494 0.9992 0.9965 3.4325 2.7914 2.0564 2.7710 2.0399
C2 2.5116 1.5243 2.5219 3.6459 2.8414 2.6103 2.9241 1.0794 1.0849 2.1377 1.0835 3.6966
C3 1.4570 1.5243 1.5324 2.4090 2.3837 2.0486 2.0479 2.1585 2.1607 1.0855 2.1496 2.3320
C4 2.4544 2.5219 1.5324 1.3163 1.1782 2.9068 3.2857 2.7249 2.8180 2.0808 3.4589 1.8550
O5 2.6411 3.6459 2.4090 1.3163 2.1836 3.0762 3.4968 4.0102 3.7993 2.8837 4.4928 0.9475
O6 3.5494 2.8414 2.3837 1.1782 2.1836 3.9122 4.3452 2.5992 3.0913 2.7774 3.8699 2.9411
H7 0.9992 2.6103 2.0486 2.9068 3.0762 3.9122 1.6113 3.6323 2.5020 2.8861 2.8504 2.5147
H8 0.9965 2.9241 2.0479 3.2857 3.4968 4.3452 1.6113 3.8515 3.3638 2.2394 2.8206 2.8272
H9 3.4325 1.0794 2.1585 2.7249 4.0102 2.5992 3.6323 3.8515 1.7507 2.4774 1.7616 4.2757
H10 2.7914 1.0849 2.1607 2.8180 3.7993 3.0913 2.5020 3.3638 1.7507 3.0445 1.7580 3.8620
H11 2.0564 2.1377 1.0855 2.0808 2.8837 2.7774 2.8861 2.2394 2.4774 3.0445 2.4695 2.8048
H12 2.7710 1.0835 2.1496 3.4589 4.4928 3.8699 2.8504 2.8206 1.7616 1.7580 2.4695 4.3764
H13 2.0399 3.6966 2.3320 1.8550 0.9475 2.9411 2.5147 2.8272 4.2757 3.8620 2.8048 4.3764
Maximum atom distance is 4.4928Å between atoms O5 and H12.
picture of Alanine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C2 114.784 N1 C3 C4 110.352
C2 C3 C4 111.189 C3 C4 O5 115.277
C3 C4 O6 122.601 O5 C4 O6 122.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 107.055 C2 C3 H11 108.827
C3 N1 H7 111.673 C3 N1 H8 111.789
C3 C2 H9 110.839 C3 C2 H10 110.680
C3 C2 H12 109.882 C4 C3 H11 103.972
C4 O5 H13 108.963 H7 N1 H8 107.681
H9 C2 H10 107.971 H9 C2 H12 109.063
H10 C2 H12 108.339

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