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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

MP2/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1924 0.2170 0.3655   1.1926 0.2118 0.3679
C2 -2.5434 -0.0664 -0.2208   2.5436 -0.0867 -0.2109
C3 -0.1377 -0.7898 0.0115   0.1320 -0.7906 0.0193
C4 1.2370 -0.0560 -0.0259   -1.2373 -0.0473 -0.0299
O5 1.0791 1.3075 -0.1073   -1.0692 1.3142 -0.1232
O6 2.3286 -0.6340 -0.0224   -2.3330 -0.6174 -0.0251
H7 -1.2608 0.3000 1.3861   1.2580 0.3036 1.3879
H8 -0.0721 -1.6488 0.6884   0.0578 -1.6429 0.7037
H9 -2.9621 -1.0327 0.0934   2.9542 -1.0530 0.1136
H10 -3.2261 0.7334 0.0786   3.2310 0.7109 0.0836
H11 -0.3467 -1.1598 -0.9988   0.3419 -1.1714 -0.9869
H12 -2.4511 -0.0605 -1.3099   2.4553 -0.0902 -1.3004
H13 0.0690 1.4338 -0.0475   -0.0585 1.4338 -0.0608
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4998 1.5004 2.4758 2.5636 3.6431 1.0262 2.2001 2.1835 2.1178 2.1147 2.1139 1.8006
C2 1.4998 2.5228 3.7854 3.8759 4.9089 2.0884 3.0721 1.0989 1.0934 2.5741 1.0930 3.0175
C3 1.5004 2.5228 1.5588 2.4276 2.4715 2.0829 1.0956 2.8359 3.4442 1.0960 2.7623 2.2339
C4 2.4758 3.7854 1.5588 1.3750 1.2352 2.8913 2.1820 4.3128 4.5336 2.1618 3.9053 1.8931
O5 2.5636 3.8759 2.4276 1.3750 2.3104 2.9530 3.2708 4.6741 4.3472 2.9858 3.9724 1.0197
O6 3.6431 4.9089 2.4715 1.2352 2.3104 3.9673 2.7016 5.3069 5.7214 2.8961 4.9832 3.0630
H7 1.0262 2.0884 2.0829 2.8913 2.9530 3.9673 2.3869 2.5182 2.4000 2.9418 2.9691 2.2603
H8 2.2001 3.0721 1.0956 2.1820 3.2708 2.7016 2.3869 3.0142 3.9993 1.7779 3.4893 3.1723
H9 2.1835 1.0989 2.8359 4.3128 4.6741 5.3069 2.5182 3.0142 1.7857 2.8370 1.7819 3.9103
H10 2.1178 1.0934 3.4442 4.5336 4.3472 5.7214 2.4000 3.9993 1.7857 3.6105 1.7773 3.3711
H11 2.1147 2.5741 1.0960 2.1618 2.9858 2.8961 2.9418 1.7779 2.8370 3.6105 2.3945 2.7936
H12 2.1139 1.0930 2.7623 3.9053 3.9724 4.9832 2.9691 3.4893 1.7819 1.7773 2.3945 3.1903
H13 1.8006 3.0175 2.2339 1.8931 1.0197 3.0630 2.2603 3.1723 3.9103 3.3711 2.7936 3.1903
Maximum atom distance is 5.7214Å 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 108.040 C2 N1 C3 114.465
C3 C4 O5 111.527 C3 C4 O6 123.989
O5 C4 O6 124.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.428 N1 C2 H10 108.491
N1 C2 H12 108.209 N1 C3 H8 114.989
N1 C3 H11 108.055 C2 N1 H7 110.121
C3 N1 H7 109.618 C4 C3 H8 109.339
C4 C3 H11 107.757 C4 O5 H13 103.481
H8 C3 H11 108.434 H9 C2 H10 109.088
H9 C2 H12 108.772 H10 C2 H12 108.760

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