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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

MP2=FULL/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1920 0.2764 -0.3142   -1.1888 0.2820 -0.3210
C2 2.5119 -0.0840 0.1810   -2.5130 -0.0616 0.1749
C3 0.1681 -0.7026 0.0089   -0.1738 -0.7011 0.0172
C4 -1.2105 -0.0696 0.0217   1.2098 -0.0790 0.0260
O5 -1.1757 1.2643 0.1137   1.1855 1.2562 0.1012
O6 -2.2287 -0.7067 -0.0131   2.2229 -0.7246 0.0020
H7 1.2329 0.3943 -1.3174   -1.2261 0.3876 -1.3257
H8 0.1403 -1.5717 -0.6442   -0.1512 -1.5785 -0.6249
H9 2.8522 -1.0603 -0.1659   -2.8602 -1.0394 -0.1607
H10 3.2314 0.6651 -0.1282   -3.2256 0.6892 -0.1457
H11 0.3482 -1.0630 1.0184   -0.3595 -1.0473 1.0307
H12 2.4868 -0.0982 1.2653   -2.4910 -0.0624 1.2594
H13 -0.2180 1.4752 0.0978   0.2296 1.4745 0.0799
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4551 1.4529 2.4503 2.6010 3.5718 1.0109 2.1518 2.1366 2.0844 2.0692 2.0765 1.8960
C2 1.4551 2.4301 3.7258 3.9269 4.7852 2.0272 2.9187 1.0906 1.0837 2.5182 1.0847 3.1449
C3 1.4529 2.4301 1.5170 2.3845 2.3969 2.0238 1.0875 2.7134 3.3575 1.0870 2.7056 2.2136
C4 2.4503 3.7258 1.5170 1.3375 1.2016 2.8246 2.1270 4.1859 4.5047 2.1000 3.9010 1.8377
O5 2.6010 3.9269 2.3845 1.3375 2.2382 2.9337 3.2170 4.6590 4.4542 2.9253 4.0739 0.9808
O6 3.5718 4.7852 2.3969 1.2016 2.2382 3.8595 2.5997 5.0955 5.6309 2.7985 4.9235 2.9691
H7 1.0109 2.0272 2.0238 2.8246 2.9337 3.8595 2.3478 2.4624 2.3412 2.8918 2.9129 2.2970
H8 2.1518 2.9187 1.0875 2.1270 3.2170 2.5997 2.3478 2.8009 3.8502 1.7511 3.3651 3.1563
H9 2.1366 1.0906 2.7134 4.1859 4.6590 5.0955 2.4624 2.8009 1.7669 2.7700 1.7628 3.9905
H10 2.0844 1.0837 3.3575 4.5047 4.4542 5.6309 2.3412 3.8502 1.7669 3.5516 1.7547 3.5504
H11 2.0692 2.5182 1.0870 2.1000 2.9253 2.7985 2.8918 1.7511 2.7700 3.5516 2.3592 2.7588
H12 2.0765 1.0847 2.7056 3.9010 4.0739 4.9235 2.9129 3.3651 1.7628 1.7547 2.3592 3.3399
H13 1.8960 3.1449 2.2136 1.8377 0.9808 2.9691 2.2970 3.1563 3.9905 3.5504 2.7588 3.3399
Maximum atom distance is 5.6309Å 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 111.164 C2 N1 C3 113.370
C3 C4 O5 113.150 C3 C4 O6 123.268
O5 C4 O6 123.556
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.364 N1 C2 H10 109.512
N1 C2 H12 108.812 N1 C3 H8 115.026
N1 C3 H11 108.250 C2 N1 H7 109.256
C3 N1 H7 109.132 C4 C3 H8 108.378
C4 C3 H11 106.323 C4 O5 H13 103.808
H8 C3 H11 107.281 H9 C2 H10 108.714
H9 C2 H12 108.267 H10 C2 H12 108.035

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