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Geometry for CH3NHCH2COOH (Sarcosine) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2144 0.2666 -0.3330   -1.2201 0.2840 0.2961
C2 2.5542 -0.0723 0.2016   -2.5497 -0.0732 -0.2518
C3 0.1705 -0.7335 -0.0066   -0.1734 -0.7321 0.0339
C4 -1.2345 -0.0675 0.0234   1.2344 -0.0721 0.0053
O5 -1.1862 1.2864 0.1090   1.1931 1.2772 -0.1381
O6 -2.2764 -0.7016 0.0044   2.2732 -0.7079 0.0727
H7 1.2788 0.3512 -1.3519   -1.3053 0.4116 1.3089
H8 0.1283 -1.6020 -0.6887   -0.1488 -1.5713 0.7525
H9 2.9252 -1.0638 -0.1311   -2.9314 -1.0486 0.1144
H10 3.2759 0.6985 -0.1154   -3.2749 0.7125 0.0174
H11 0.3529 -1.1211 1.0104   -0.3361 -1.1616 -0.9696
H12 2.5141 -0.0700 1.3041   -2.4867 -0.1173 -1.3524
H13 -0.2171 1.5025 0.0860   0.2246 1.4968 -0.1445
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4818 1.4821 2.4972 2.6454 3.6383 1.0244 2.1905 2.1766 2.1174 2.1150 2.1172 1.9370
C2 1.4818 2.4825 3.7929 3.9806 4.8754 2.0541 3.0029 1.1096 1.1025 2.5691 1.1033 3.1895
C3 1.4821 2.4825 1.5551 2.4360 2.4470 2.0530 1.1051 2.7773 3.4215 1.1036 2.7660 2.2712
C4 2.4972 3.7929 1.5551 1.3575 1.2198 2.8954 2.1723 4.2801 4.5771 2.1457 3.9613 1.8719
O5 2.6454 3.9806 2.4360 1.3575 2.2697 3.0141 3.2722 4.7418 4.5062 2.9962 4.1183 0.9932
O6 3.6383 4.8754 2.4470 1.2198 2.2697 3.9481 2.6596 5.2159 5.7273 2.8462 5.0037 3.0175
H7 1.0244 2.0541 2.0530 2.8954 3.0141 3.9481 2.3619 2.4906 2.3744 2.9335 2.9593 2.3729
H8 2.1905 3.0029 1.1051 2.1723 3.2722 2.6596 2.3619 2.9023 3.9406 1.7800 3.4656 3.2183
H9 2.1766 1.1096 2.7773 4.2801 4.7418 5.2159 2.4906 2.9023 1.7970 2.8148 1.7934 4.0628
H10 2.1174 1.1025 3.4215 4.5771 4.5062 5.7273 2.3744 3.9406 1.7970 3.6225 1.7849 3.5899
H11 2.1150 2.5691 1.1036 2.1457 2.9962 2.8462 2.9335 1.7800 2.8148 3.6225 2.4212 2.8394
H12 2.1172 1.1033 2.7660 3.9613 4.1183 5.0037 2.9593 3.4656 1.7934 1.7849 2.4212 3.3787
H13 1.9370 3.1895 2.2712 1.8719 0.9932 3.0175 2.3729 3.2183 4.0628 3.5899 2.8394 3.3787
Maximum atom distance is 5.7273Å between atoms O6 and H10.
picture of Sarcosine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C4 110.586 C2 N1 C3 113.768
C3 C4 O5 113.342 C3 C4 O6 123.281
O5 C4 O6 123.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.487 N1 C2 H10 109.157
N1 C2 H12 109.099 N1 C3 H8 114.914
N1 C3 H11 108.878 C2 N1 H7 108.718
C3 N1 H7 108.602 C4 C3 H8 108.304
C4 C3 H11 106.377 C4 O5 H13 104.489
H8 C3 H11 107.399 H9 C2 H10 108.643
H9 C2 H12 108.278 H10 C2 H12 108.037

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