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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2144 |
0.2666 |
-0.3330 |
|
-1.2201 |
0.2840 |
0.2961 |
| C2 |
2.5542 |
-0.0723 |
0.2016 |
|
-2.5497 |
-0.0732 |
-0.2518 |
| C3 |
0.1705 |
-0.7335 |
-0.0066 |
|
-0.1734 |
-0.7321 |
0.0339 |
| C4 |
-1.2345 |
-0.0675 |
0.0234 |
|
1.2344 |
-0.0721 |
0.0053 |
| O5 |
-1.1862 |
1.2864 |
0.1090 |
|
1.1931 |
1.2772 |
-0.1381 |
| O6 |
-2.2764 |
-0.7016 |
0.0044 |
|
2.2732 |
-0.7079 |
0.0727 |
| H7 |
1.2788 |
0.3512 |
-1.3519 |
|
-1.3053 |
0.4116 |
1.3089 |
| H8 |
0.1283 |
-1.6020 |
-0.6887 |
|
-0.1488 |
-1.5713 |
0.7525 |
| H9 |
2.9252 |
-1.0638 |
-0.1311 |
|
-2.9314 |
-1.0486 |
0.1144 |
| H10 |
3.2759 |
0.6985 |
-0.1154 |
|
-3.2749 |
0.7125 |
0.0174 |
| H11 |
0.3529 |
-1.1211 |
1.0104 |
|
-0.3361 |
-1.1616 |
-0.9696 |
| H12 |
2.5141 |
-0.0700 |
1.3041 |
|
-2.4867 |
-0.1173 |
-1.3524 |
| H13 |
-0.2171 |
1.5025 |
0.0860 |
|
0.2246 |
1.4968 |
-0.1445 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4818 |
1.4821 |
2.4972 |
2.6454 |
3.6383 |
1.0244 |
2.1905 |
2.1766 |
2.1174 |
2.1150 |
2.1172 |
1.9370 |
| C2 |
1.4818 |
| 2.4825 |
3.7929 |
3.9806 |
4.8754 |
2.0541 |
3.0029 |
1.1096 |
1.1025 |
2.5691 |
1.1033 |
3.1895 |
| C3 |
1.4821 |
2.4825 |
|
1.5551 |
2.4360 |
2.4470 |
2.0530 |
1.1051 |
2.7773 |
3.4215 |
1.1036 |
2.7660 |
2.2712 |
| C4 |
2.4972 |
3.7929 |
1.5551 |
|
1.3575 |
1.2198 |
2.8954 |
2.1723 |
4.2801 |
4.5771 |
2.1457 |
3.9613 |
1.8719 |
| O5 |
2.6454 |
3.9806 |
2.4360 |
1.3575 |
| 2.2697 |
3.0141 |
3.2722 |
4.7418 |
4.5062 |
2.9962 |
4.1183 |
0.9932 |
| O6 |
3.6383 |
4.8754 |
2.4470 |
1.2198 |
2.2697 |
| 3.9481 |
2.6596 |
5.2159 |
5.7273 |
2.8462 |
5.0037 |
3.0175 |
| H7 |
1.0244 |
2.0541 |
2.0530 |
2.8954 |
3.0141 |
3.9481 |
| 2.3619 |
2.4906 |
2.3744 |
2.9335 |
2.9593 |
2.3729 |
| H8 |
2.1905 |
3.0029 |
1.1051 |
2.1723 |
3.2722 |
2.6596 |
2.3619 |
| 2.9023 |
3.9406 |
1.7800 |
3.4656 |
3.2183 |
| H9 |
2.1766 |
1.1096 |
2.7773 |
4.2801 |
4.7418 |
5.2159 |
2.4906 |
2.9023 |
| 1.7970 |
2.8148 |
1.7934 |
4.0628 |
| H10 |
2.1174 |
1.1025 |
3.4215 |
4.5771 |
4.5062 |
5.7273 |
2.3744 |
3.9406 |
1.7970 |
| 3.6225 |
1.7849 |
3.5899 |
| H11 |
2.1150 |
2.5691 |
1.1036 |
2.1457 |
2.9962 |
2.8462 |
2.9335 |
1.7800 |
2.8148 |
3.6225 |
| 2.4212 |
2.8394 |
| H12 |
2.1172 |
1.1033 |
2.7660 |
3.9613 |
4.1183 |
5.0037 |
2.9593 |
3.4656 |
1.7934 |
1.7849 |
2.4212 |
| 3.3787 |
| H13 |
1.9370 |
3.1895 |
2.2712 |
1.8719 |
0.9932 |
3.0175 |
2.3729 |
3.2183 |
4.0628 |
3.5899 |
2.8394 |
3.3787 |
|
Maximum atom distance is 5.7273Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
110.586 |
|
C2 |
N1 |
C3 |
113.768 |
|
C3 |
C4 |
O5 |
113.342 |
|
C3 |
C4 |
O6 |
123.281 |
|
O5 |
C4 |
O6 |
123.355 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.487 |
|
N1 |
C2 |
H10 |
109.157 |
|
N1 |
C2 |
H12 |
109.099 |
|
N1 |
C3 |
H8 |
114.914 |
|
N1 |
C3 |
H11 |
108.878 |
|
C2 |
N1 |
H7 |
108.718 |
|
C3 |
N1 |
H7 |
108.602 |
|
C4 |
C3 |
H8 |
108.304 |
|
C4 |
C3 |
H11 |
106.377 |
|
C4 |
O5 |
H13 |
104.489 |
|
H8 |
C3 |
H11 |
107.399 |
|
H9 |
C2 |
H10 |
108.643 |
|
H9 |
C2 |
H12 |
108.278 |
|
H10 |
C2 |
H12 |
108.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.