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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

B3LYP/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0667 1.3569 -0.0361   -0.9788 1.4220 -0.0203
C2 1.4761 -1.1465 -0.1966   -1.5467 -1.0492 -0.1969
C3 0.6457 0.0026 0.3731   -0.6424 0.0406 0.3767
C4 -0.8580 -0.1716 0.0533   0.8456 -0.2259 0.0473
O5 -1.4970 0.9885 -0.1503   1.5558 0.8929 -0.1512
O6 -1.4047 -1.2407 0.0227   1.3234 -1.3272 0.0060
H7 1.4120 1.3529 -0.9913   -1.3285 1.4471 -0.9736
H8 1.8100 1.7131 0.5525   -1.6951 1.8199 0.5749
H9 1.0659 -2.1056 0.1193   -1.1964 -2.0348 0.1098
H10 1.4652 -1.1293 -1.2911   -1.5402 -1.0244 -1.2912
H11 0.7018 -0.0262 1.4677   -0.6947 0.0070 1.4713
H12 2.5143 -1.0785 0.1382   -2.5768 -0.9183 0.1441
H13 -0.8055 1.6852 -0.1017   0.9100 1.6316 -0.0938
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5418 1.4761 2.4594 2.5925 3.5859 1.0157 1.0128 3.4660 2.8134 2.0755 2.8386 1.9018
C2 2.5418 1.5279 2.5418 3.6605 2.8907 2.6234 2.9748 1.0900 1.0946 2.1505 1.0930 3.6377
C3 1.4761 1.5279 1.5472 2.4160 2.4234 2.0669 2.0769 2.1646 2.1731 1.0964 2.1715 2.2722
C4 2.4594 2.5418 1.5472 1.3400 1.2012 2.9271 3.3044 2.7287 2.8499 2.1106 3.4931 1.8639
O5 2.5925 3.6605 2.4160 1.3400 2.2378 3.0499 3.4576 4.0267 3.8159 2.9124 4.5217 0.9828
O6 3.5859 2.8907 2.4234 1.2012 2.2378 3.9609 4.3977 2.6194 3.1583 2.8285 3.9241 2.9892
H7 1.0157 2.6234 2.0669 2.9271 3.0499 3.9609 1.6344 3.6489 2.5008 2.9074 2.8987 2.4123
H8 1.0128 2.9748 2.0769 3.3044 3.4576 4.3977 1.6344 3.9145 3.4054 2.2563 2.9087 2.6962
H9 3.4660 1.0900 2.1646 2.7287 4.0267 2.6194 3.6489 3.9145 1.7612 2.5049 1.7758 4.2333
H10 2.8134 1.0946 2.1731 2.8499 3.8159 3.1583 2.5008 3.4054 1.7612 3.0676 1.7737 3.8068
H11 2.0755 2.1505 1.0964 2.1106 2.9124 2.8285 2.9074 2.2563 2.5049 3.0676 2.4820 2.7684
H12 2.8386 1.0930 2.1715 3.4931 4.5217 3.9241 2.8987 2.9087 1.7758 1.7737 2.4820 4.3263
H13 1.9018 3.6377 2.2722 1.8639 0.9828 2.9892 2.4123 2.6962 4.2333 3.8068 2.7684 4.3263
Maximum atom distance is 4.5217Å 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 115.574 N1 C3 C4 108.851
C2 C3 C4 111.497 C3 C4 O5 113.419
C3 C4 O6 123.217 O5 C4 O6 123.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.635 C2 C3 H11 108.951
C3 N1 H7 110.732 C3 N1 H8 111.766
C3 C2 H9 110.435 C3 C2 H10 110.832
C3 C2 H12 110.807 C4 C3 H11 104.661
C4 O5 H13 105.704 H7 N1 H8 107.359
H9 C2 H10 107.451 H9 C2 H12 108.871
H10 C2 H12 108.345

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