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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2114 0.2911 -0.2799   -1.2084 0.2966 -0.2873
C2 2.5512 -0.0854 0.1791   -2.5523 -0.0638 0.1727
C3 0.1703 -0.7067 -0.0212   -0.1756 -0.7056 -0.0124
C4 -1.2248 -0.0769 0.0479   1.2241 -0.0855 0.0525
O5 -1.2161 1.2623 0.1117   1.2253 1.2544 0.0988
O6 -2.2387 -0.7183 -0.0114   2.2332 -0.7353 0.0046
H7 1.2422 0.4997 -1.2715   -1.2348 0.4924 -1.2816
H8 0.1373 -1.5345 -0.7345   -0.1469 -1.5429 -0.7148
H9 2.9144 -1.0236 -0.2571   -2.9213 -1.0048 -0.2523
H10 3.2562 0.7065 -0.0707   -3.2505 0.7301 -0.0895
H11 0.3560 -1.1437 0.9627   -0.3674 -1.1283 0.9765
H12 2.5422 -0.1963 1.2636   -2.5472 -0.1605 1.2586
H13 -0.2699 1.5169 0.0294   0.2813 1.5150 0.0104
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4654 1.4651 2.4856 2.6438 3.6048 1.0138 2.1664 2.1515 2.0970 2.0820 2.0955 1.9474
C2 1.4654 2.4688 3.7783 4.0017 4.8352 2.0397 2.9599 1.0965 1.0893 2.5598 1.0902 3.2478
C3 1.4651 2.4688 1.5322 2.4118 2.4090 2.0416 1.0932 2.7724 3.3945 1.0925 2.7454 2.2673
C4 2.4856 3.7783 1.5322 1.3407 1.2012 2.8565 2.1429 4.2570 4.5505 2.1152 3.9601 1.8580
O5 2.6438 4.0017 2.4118 1.3407 2.2324 2.9220 3.2202 4.7352 4.5104 2.9974 4.1928 0.9833
O6 3.6048 4.8352 2.4090 1.2012 2.2324 3.8972 2.6143 5.1679 5.6769 2.8040 4.9754 2.9789
H7 1.0138 2.0397 2.0416 2.8565 2.9220 3.8972 2.3764 2.4790 2.3539 2.9117 2.9328 2.2391
H8 2.1664 2.9599 1.0932 2.1429 3.2202 2.6143 2.3764 2.8637 3.8974 1.7553 3.4010 3.1718
H9 2.1515 1.0965 2.7724 4.2570 4.7352 5.1679 2.4790 2.8637 1.7733 2.8368 1.7707 4.0836
H10 2.0970 1.0893 3.3945 4.5505 4.5104 5.6769 2.3539 3.8974 1.7733 3.5920 1.7622 3.6194
H11 2.0820 2.5598 1.0925 2.1152 2.9974 2.8040 2.9117 1.7553 2.8368 3.5920 2.4015 2.8882
H12 2.0955 1.0902 2.7454 3.9601 4.1928 4.9754 2.9328 3.4010 1.7707 1.7622 2.4015 3.5166
H13 1.9474 3.2478 2.2673 1.8580 0.9833 2.9789 2.2391 3.1718 4.0836 3.6194 2.8882 3.5166
Maximum atom distance is 5.6769Å 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 112.027 C2 N1 C3 114.793
C3 C4 O5 114.003 C3 C4 O6 123.149
O5 C4 O6 122.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.456 N1 C2 H10 109.454
N1 C2 H12 109.283 N1 C3 H8 114.953
N1 C3 H11 108.099 C2 N1 H7 109.361
C3 N1 H7 109.539 C4 C3 H8 108.252
C4 C3 H11 106.179 C4 O5 H13 105.124
H8 C3 H11 106.850 H9 C2 H10 108.444
H9 C2 H12 108.147 H10 C2 H12 107.905

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