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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-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2936 -0.0446 0.5580   1.2909 -0.0488 0.5639
C2 -2.1510 0.1080 -0.6509   2.1545 0.0862 -0.6427
C3 -0.0913 -0.9022 0.3886   0.0830 -0.8992 0.3974
C4 1.1271 -0.0273 -0.0218   -1.1272 -0.0193 -0.0263
O5 0.9047 1.3213 0.1945   -0.8957 1.3297 0.1783
O6 2.1929 -0.4817 -0.4704   -2.1944 -0.4700 -0.4752
H7 -1.8332 -0.2761 1.3890   1.8253 -0.2764 1.3993
H8 0.1616 -1.3836 1.3419   -0.1773 -1.3698 1.3540
H9 -2.5518 -0.8529 -1.0162   2.5496 -0.8810 -0.9974
H10 -2.9882 0.7753 -0.4189   2.9955 0.7495 -0.4134
H11 -0.2165 -1.6954 -0.3623   0.2056 -1.7002 -0.3455
H12 -1.5668 0.5662 -1.4578   1.5770 0.5411 -1.4563
H13 -0.0389 1.3900 0.5304   0.0469 1.3945 0.5176
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4900 1.4865 2.4892 2.6135 3.6612 1.0175 2.1272 2.1713 2.1209 2.1754 2.1239 1.9060
C2 1.4900 2.5187 3.3407 3.3947 4.3875 2.1000 3.3977 1.1034 1.0954 2.6604 1.0965 2.7386
C3 1.4865 2.5187 1.5551 2.4441 2.4763 2.1041 1.0975 2.8337 3.4436 1.0994 2.7825 2.2972
C4 2.4892 3.3407 1.5551 1.3839 1.2424 3.2887 2.1521 3.8993 4.2116 2.1688 3.1099 1.9165
O5 2.6135 3.3947 2.4441 1.3839 2.3135 3.3874 3.0308 4.2591 3.9785 3.2661 3.0673 1.0039
O6 3.6612 4.3875 2.4763 1.2424 2.3135 4.4395 2.8678 4.7903 5.3316 2.7000 4.0259 3.0798
H7 1.0175 2.1000 2.1041 3.2887 3.3874 4.4395 2.2821 2.5757 2.3891 2.7740 2.9807 2.5947
H8 2.1272 3.3977 1.0975 2.1521 3.0308 2.8678 2.2821 3.6338 4.2050 1.7732 3.8246 2.8968
H9 2.1713 1.1034 2.8337 3.8993 4.2591 4.7903 2.5757 3.6338 1.7884 2.5672 1.7830 3.7064
H10 2.1209 1.0954 3.4436 4.2116 3.9785 5.3316 2.3891 4.2050 1.7884 3.7135 1.7729 3.1587
H11 2.1754 2.6604 1.0994 2.1688 3.2661 2.7000 2.7740 1.7732 2.5672 3.7135 2.8528 3.2168
H12 2.1239 1.0965 2.7825 3.1099 3.0673 4.0259 2.9807 3.8246 1.7830 1.7729 2.8528 2.6393
H13 1.9060 2.7386 2.2972 1.9165 1.0039 3.0798 2.5947 2.8968 3.7064 3.1587 3.2168 2.6393
Maximum atom distance is 5.3316Å 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 109.825 C2 N1 C3 115.598
C3 C4 O5 112.403 C3 C4 O6 124.170
O5 C4 O6 123.415
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 112.858 N1 C2 H10 109.288
N1 C2 H12 109.465 N1 C3 H8 109.901
N1 C3 H11 113.701 C2 N1 H7 112.381
C3 N1 H7 113.001 C4 C3 H8 107.187
C4 C3 H11 108.356 C4 O5 H13 105.664
H8 C3 H11 107.641 H9 C2 H10 108.850
H9 C2 H12 108.291 H10 C2 H12 107.968

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