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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
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.
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.