return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

QCISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1995 0.2816 -0.3076   -1.1960 0.2874 -0.3158
C2 2.5462 -0.0777 0.1512   -2.5473 -0.0540 0.1433
C3 0.1772 -0.7014 0.0620   -0.1834 -0.6989 0.0712
C4 -1.2180 -0.0744 0.0222   1.2172 -0.0845 0.0275
O5 -1.2149 1.2706 0.1168   1.2253 1.2618 0.1032
O6 -2.2344 -0.7283 -0.0494   2.2283 -0.7479 -0.0313
H7 1.2129 0.3704 -1.3250   -1.2052 0.3620 -1.3344
H8 0.1651 -1.6134 -0.5525   -0.1770 -1.6196 -0.5303
H9 2.8777 -1.0698 -0.1957   -2.8861 -1.0480 -0.1907
H10 3.2569 0.6752 -0.2055   -3.2503 0.6999 -0.2265
H11 0.3558 -1.0127 1.1007   -0.3682 -0.9940 1.1135
H12 2.5623 -0.0711 1.2470   -2.5671 -0.0317 1.2388
H13 -0.2651 1.5331 0.1335   0.2777 1.5325 0.1129
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4675 1.4656 2.4657 2.6433 3.5886 1.0214 2.1728 2.1577 2.0972 2.0905 2.0973 1.9763
C2 1.4675 2.4514 3.7664 3.9956 4.8288 2.0391 2.9194 1.1020 1.0951 2.5638 1.0959 3.2402
C3 1.4656 2.4514 1.5301 2.4145 2.4143 2.0360 1.0997 2.7377 3.3840 1.0990 2.7369 2.2790
C4 2.4657 3.7664 1.5301 1.3484 1.2107 2.8146 2.1475 4.2206 4.5430 2.1261 3.9738 1.8721
O5 2.6433 3.9956 2.4145 1.3484 2.2501 2.9637 3.2665 4.7249 4.5227 2.9409 4.1647 0.9855
O6 3.5886 4.8288 2.4143 1.2107 2.2501 3.8365 2.6065 5.1256 5.6700 2.8483 5.0121 3.0043
H7 1.0214 2.0391 2.0360 2.8146 2.9637 3.8365 2.3728 2.4742 2.3503 2.9209 2.9378 2.3799
H8 2.1728 2.9194 1.0997 2.1475 3.2665 2.6065 2.3728 2.7894 3.8623 1.7693 3.3710 3.2491
H9 2.1577 1.1020 2.7377 4.2206 4.7249 5.1256 2.4742 2.7894 1.7858 2.8361 1.7827 4.0940
H10 2.0972 1.0951 3.3840 4.5430 4.5227 5.6700 2.3503 3.8623 1.7858 3.6016 1.7746 3.6408
H11 2.0905 2.5638 1.0990 2.1261 2.9409 2.8483 2.9209 1.7693 2.8361 3.6016 2.4035 2.7932
H12 2.0973 1.0959 2.7369 3.9738 4.1647 5.0121 2.9378 3.3710 1.7827 1.7746 2.4035 3.4362
H13 1.9763 3.2402 2.2790 1.8721 0.9855 3.0043 2.3799 3.2491 4.0940 3.6408 2.7932 3.4362
Maximum atom distance is 5.6700Å 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 110.769 C2 N1 C3 113.392
C3 C4 O5 113.879 C3 C4 O6 123.074
O5 C4 O6 123.015
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.461 N1 C2 H10 108.985
N1 C2 H12 108.945 N1 C3 H8 115.023
N1 C3 H11 108.355 C2 N1 H7 108.703
C3 N1 H7 108.585 C4 C3 H8 108.377
C4 C3 H11 106.792 C4 O5 H13 105.612
H8 C3 H11 107.157 H9 C2 H10 108.737
H9 C2 H12 108.408 H10 C2 H12 108.178

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