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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2163 |
0.2766 |
-0.3229 |
|
-1.2131 |
0.2827 |
-0.3296 |
| C2 |
2.5412 |
-0.0560 |
0.1765 |
|
-2.5421 |
-0.0326 |
0.1704 |
| C3 |
0.1846 |
-0.6826 |
0.0329 |
|
-0.1904 |
-0.6805 |
0.0409 |
| C4 |
-1.2133 |
-0.0766 |
0.0334 |
|
1.2126 |
-0.0863 |
0.0376 |
| O5 |
-1.2722 |
1.2379 |
0.1125 |
|
1.2823 |
1.2286 |
0.1004 |
| O6 |
-2.1849 |
-0.7384 |
-0.0339 |
|
2.1787 |
-0.7570 |
-0.0188 |
| H7 |
1.2558 |
0.3668 |
-1.3163 |
|
-1.2493 |
0.3608 |
-1.3241 |
| H8 |
0.1641 |
-1.5627 |
-0.5971 |
|
-0.1757 |
-1.5686 |
-0.5779 |
| H9 |
2.8881 |
-1.0313 |
-0.1549 |
|
-2.8963 |
-1.0091 |
-0.1497 |
| H10 |
3.2474 |
0.6913 |
-0.1566 |
|
-3.2411 |
0.7163 |
-0.1739 |
| H11 |
0.3591 |
-1.0205 |
1.0470 |
|
-0.3704 |
-1.0043 |
1.0587 |
| H12 |
2.5306 |
-0.0485 |
1.2582 |
|
-2.5341 |
-0.0117 |
1.2519 |
| H13 |
-0.3775 |
1.5639 |
0.0944 |
|
0.3903 |
1.5617 |
0.0759 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4545 |
1.4529 |
2.4809 |
2.7031 |
3.5612 |
0.9982 |
2.1367 |
2.1293 |
2.0796 |
2.0721 |
2.0816 |
2.0908 |
| C2 |
1.4545 |
| 2.4427 |
3.7573 |
4.0275 |
4.7798 |
2.0148 |
2.9188 |
1.0869 |
1.0808 |
2.5396 |
1.0817 |
3.3391 |
| C3 |
1.4529 |
2.4427 |
|
1.5237 |
2.4119 |
2.3711 |
2.0171 |
1.0825 |
2.7323 |
3.3621 |
1.0831 |
2.7216 |
2.3165 |
| C4 |
2.4809 |
3.7573 |
1.5237 |
|
1.3182 |
1.1775 |
2.8487 |
2.1221 |
4.2153 |
4.5303 |
2.0955 |
3.9393 |
1.8421 |
| O5 |
2.7031 |
4.0275 |
2.4119 |
1.3182 |
| 2.1818 |
3.0317 |
3.2265 |
4.7466 |
4.5605 |
2.9385 |
4.1748 |
0.9525 |
| O6 |
3.5612 |
4.7798 |
2.3711 |
1.1775 |
2.1818 |
| 3.8347 |
2.5524 |
5.0829 |
5.6186 |
2.7785 |
4.9377 |
2.9298 |
| H7 |
0.9982 |
2.0148 |
2.0171 |
2.8487 |
3.0317 |
3.8347 |
| 2.3307 |
2.4429 |
2.3273 |
2.8833 |
2.9026 |
2.4679 |
| H8 |
2.1367 |
2.9188 |
1.0825 |
2.1221 |
3.2265 |
2.5524 |
2.3307 |
| 2.8104 |
3.8446 |
1.7421 |
3.3667 |
3.2476 |
| H9 |
2.1293 |
1.0869 |
2.7323 |
4.2153 |
4.7466 |
5.0829 |
2.4429 |
2.8104 |
| 1.7596 |
2.8001 |
1.7580 |
4.1787 |
| H10 |
2.0796 |
1.0808 |
3.3621 |
4.5303 |
4.5605 |
5.6186 |
2.3273 |
3.8446 |
1.7596 |
| 3.5666 |
1.7500 |
3.7368 |
| H11 |
2.0721 |
2.5396 |
1.0831 |
2.0955 |
2.9385 |
2.7785 |
2.8833 |
1.7421 |
2.8001 |
3.5666 |
| 2.3884 |
2.8511 |
| H12 |
2.0816 |
1.0817 |
2.7216 |
3.9393 |
4.1748 |
4.9377 |
2.9026 |
3.3667 |
1.7580 |
1.7500 |
2.3884 |
| 3.5229 |
| H13 |
2.0908 |
3.3391 |
2.3165 |
1.8421 |
0.9525 |
2.9298 |
2.4679 |
3.2476 |
4.1787 |
3.7368 |
2.8511 |
3.5229 |
|
Maximum atom distance is 5.6186Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
112.893 |
|
C2 |
N1 |
C3 |
114.315 |
|
C3 |
C4 |
O5 |
115.953 |
|
C3 |
C4 |
O6 |
122.240 |
|
O5 |
C4 |
O6 |
121.807 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.030 |
|
N1 |
C2 |
H10 |
109.341 |
|
N1 |
C2 |
H12 |
109.441 |
|
N1 |
C3 |
H8 |
114.061 |
|
N1 |
C3 |
H11 |
108.715 |
|
C2 |
N1 |
H7 |
109.047 |
|
C3 |
N1 |
H7 |
109.358 |
|
C4 |
C3 |
H8 |
107.828 |
|
C4 |
C3 |
H11 |
105.759 |
|
C4 |
O5 |
H13 |
107.344 |
|
H8 |
C3 |
H11 |
107.112 |
|
H9 |
C2 |
H10 |
108.536 |
|
H9 |
C2 |
H12 |
108.319 |
|
H10 |
C2 |
H12 |
108.049 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.