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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1888 0.2425 -0.3520   -1.1856 0.2480 -0.3589
C2 2.5161 -0.0638 0.1778   -2.5171 -0.0416 0.1696
C3 0.1656 -0.7187 0.0519   -0.1715 -0.7167 0.0595
C4 -1.2169 -0.0632 0.0258   1.2162 -0.0727 0.0308
O5 -1.1583 1.2745 0.1097   1.1681 1.2663 0.0992
O6 -2.2437 -0.6915 -0.0299   2.2381 -0.7098 -0.0141
H7 1.2322 0.2615 -1.3654   -1.2253 0.2557 -1.3727
H8 0.1302 -1.6374 -0.5455   -0.1415 -1.6424 -0.5272
H9 2.8719 -1.0676 -0.0899   -2.8801 -1.0455 -0.0879
H10 3.2271 0.6731 -0.1984   -3.2209 0.6966 -0.2176
H11 0.3540 -1.0123 1.0899   -0.3659 -0.9969 1.1001
H12 2.4908 0.0141 1.2662   -2.4950 0.0485 1.2570
H13 -0.2007 1.4822 0.1365   0.2121 1.4820 0.1203
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4615 1.4609 2.4543 2.6051 3.5718 1.0146 2.1661 2.1489 2.0889 2.0858 2.0894 1.9251
C2 1.4615 2.4433 3.7360 3.9111 4.8054 2.0337 2.9482 1.0981 1.0910 2.5310 1.0914 3.1261
C3 1.4609 2.4433 1.5302 2.3935 2.4108 2.0266 1.0964 2.7324 3.3724 1.0950 2.7236 2.2328
C4 2.4543 3.7360 1.5302 1.3416 1.2051 2.8353 2.1492 4.2119 4.5101 2.1215 3.9104 1.8529
O5 2.6051 3.9111 2.3935 1.3416 2.2500 2.9860 3.2509 4.6655 4.4371 2.9116 4.0301 0.9802
O6 3.5718 4.8054 2.4108 1.2051 2.2500 3.8436 2.6068 5.1297 5.6409 2.8469 4.9591 2.9877
H7 1.0146 2.0337 2.0266 2.8353 2.9860 3.8436 2.3436 2.4662 2.3476 2.9021 2.9276 2.4081
H8 2.1661 2.9482 1.0964 2.1492 3.2509 2.6068 2.3436 2.8371 3.8794 1.7650 3.4032 3.2103
H9 2.1489 1.0981 2.7324 4.2119 4.6655 5.1297 2.4662 2.8371 1.7799 2.7811 1.7760 3.9992
H10 2.0889 1.0910 3.3724 4.5101 4.4371 5.6409 2.3476 3.8794 1.7799 3.5714 1.7668 3.5378
H11 2.0858 2.5310 1.0950 2.1215 2.9116 2.8469 2.9021 1.7650 2.7811 3.5714 2.3771 2.7275
H12 2.0894 1.0914 2.7236 3.9104 4.0301 4.9591 2.9276 3.4032 1.7760 1.7668 2.3771 3.2673
H13 1.9251 3.1261 2.2328 1.8529 0.9802 2.9877 2.4081 3.2103 3.9992 3.5378 2.7275 3.2673
Maximum atom distance is 5.6409Å 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 110.256 C2 N1 C3 113.451
C3 C4 O5 112.743 C3 C4 O6 123.176
O5 C4 O6 124.056
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.422 N1 C2 H10 108.983
N1 C2 H12 108.994 N1 C3 H8 115.045
N1 C3 H11 108.538 C2 N1 H7 109.098
C3 N1 H7 108.566 C4 C3 H8 108.694
C4 C3 H11 106.647 C4 O5 H13 104.813
H8 C3 H11 107.298 H9 C2 H10 108.799
H9 C2 H12 108.410 H10 C2 H12 108.104

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