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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

PBEPBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2064 0.2352 -0.3513   -1.2033 0.2392 -0.3592
C2 2.5162 -0.0669 0.2340   -2.5176 -0.0490 0.2229
C3 0.1514 -0.7397 -0.0499   -0.1558 -0.7392 -0.0433
C4 -1.2256 -0.0594 0.0246   1.2251 -0.0668 0.0309
O5 -1.1376 1.2847 0.1000   1.1451 1.2786 0.0926
O6 -2.2702 -0.6702 0.0416   2.2657 -0.6839 0.0588
H7 1.3008 0.3318 -1.3632   -1.2924 0.3264 -1.3725
H8 0.0853 -1.5851 -0.7536   -0.0918 -1.5919 -0.7384
H9 2.9271 -1.0460 -0.0737   -2.9332 -1.0284 -0.0771
H10 3.2313 0.7153 -0.0519   -3.2265 0.7348 -0.0740
H11 0.3412 -1.1706 0.9452   -0.3528 -1.1591 0.9550
H12 2.4314 -0.0610 1.3293   -2.4378 -0.0328 1.3185
H13 -0.1515 1.4490 0.0422   0.1604 1.4484 0.0287
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4660 1.4678 2.4785 2.6076 3.6140 1.0209 2.1754 2.1631 2.1025 2.0991 2.1006 1.8634
C2 1.4660 2.4750 3.7477 3.8981 4.8281 2.0463 3.0314 1.1055 1.0977 2.5406 1.0986 3.0743
C3 1.4678 2.4750 1.5377 2.4046 2.4243 2.0480 1.1020 2.7927 3.4063 1.1008 2.7497 2.2115
C4 2.4785 3.7477 1.5377 1.3491 1.2102 2.9090 2.1568 4.2694 4.5244 2.1300 3.8827 1.8519
O5 2.6076 3.8981 2.4046 1.3491 2.2601 2.9991 3.2342 4.6887 4.4085 2.9883 4.0074 1.0013
O6 3.6140 4.8281 2.4243 1.2102 2.2601 3.9661 2.6492 5.2121 5.6741 2.8082 4.9126 2.9967
H7 1.0209 2.0463 2.0480 2.9090 2.9991 3.9661 2.3502 2.4911 2.3651 2.9166 2.9465 2.3093
H8 2.1754 3.0314 1.1020 2.1568 3.2342 2.6492 2.3502 2.9713 3.9600 1.7672 3.4878 3.1457
H9 2.1631 1.1055 2.7927 4.2694 4.6887 5.2121 2.4911 2.9713 1.7875 2.7822 1.7844 3.9643
H10 2.1025 1.0977 3.4063 4.5244 4.4085 5.6741 2.3651 3.9600 1.7875 3.5922 1.7749 3.4628
H11 2.0991 2.5406 1.1008 2.1300 2.9883 2.8082 2.9166 1.7672 2.7822 3.5922 2.3974 2.8143
H12 2.1006 1.0986 2.7497 3.8827 4.0074 4.9126 2.9465 3.4878 1.7844 1.7749 2.3974 3.2570
H13 1.8634 3.0743 2.2115 1.8519 1.0013 2.9967 2.3093 3.1457 3.9643 3.4628 2.8143 3.2570
Maximum atom distance is 5.6741Å 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 111.087 C2 N1 C3 115.042
C3 C4 O5 112.646 C3 C4 O6 123.393
O5 C4 O6 123.945
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.795 N1 C2 H10 109.341
N1 C2 H12 109.146 N1 C3 H8 114.925
N1 C3 H11 108.767 C2 N1 H7 109.430
C3 N1 H7 109.442 C4 C3 H8 108.462
C4 C3 H11 106.487 C4 O5 H13 102.974
H8 C3 H11 106.696 H9 C2 H10 108.448
H9 C2 H12 108.115 H10 C2 H12 107.826

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