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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
B3LYP/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2114 |
0.2911 |
-0.2799 |
|
-1.2084 |
0.2966 |
-0.2873 |
| C2 |
2.5512 |
-0.0854 |
0.1791 |
|
-2.5523 |
-0.0638 |
0.1727 |
| C3 |
0.1703 |
-0.7067 |
-0.0212 |
|
-0.1756 |
-0.7056 |
-0.0124 |
| C4 |
-1.2248 |
-0.0769 |
0.0479 |
|
1.2241 |
-0.0855 |
0.0525 |
| O5 |
-1.2161 |
1.2623 |
0.1117 |
|
1.2253 |
1.2544 |
0.0988 |
| O6 |
-2.2387 |
-0.7183 |
-0.0114 |
|
2.2332 |
-0.7353 |
0.0046 |
| H7 |
1.2422 |
0.4997 |
-1.2715 |
|
-1.2348 |
0.4924 |
-1.2816 |
| H8 |
0.1373 |
-1.5345 |
-0.7345 |
|
-0.1469 |
-1.5429 |
-0.7148 |
| H9 |
2.9144 |
-1.0236 |
-0.2571 |
|
-2.9213 |
-1.0048 |
-0.2523 |
| H10 |
3.2562 |
0.7065 |
-0.0707 |
|
-3.2505 |
0.7301 |
-0.0895 |
| H11 |
0.3560 |
-1.1437 |
0.9627 |
|
-0.3674 |
-1.1283 |
0.9765 |
| H12 |
2.5422 |
-0.1963 |
1.2636 |
|
-2.5472 |
-0.1605 |
1.2586 |
| H13 |
-0.2699 |
1.5169 |
0.0294 |
|
0.2813 |
1.5150 |
0.0104 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4654 |
1.4651 |
2.4856 |
2.6438 |
3.6048 |
1.0138 |
2.1664 |
2.1515 |
2.0970 |
2.0820 |
2.0955 |
1.9474 |
| C2 |
1.4654 |
| 2.4688 |
3.7783 |
4.0017 |
4.8352 |
2.0397 |
2.9599 |
1.0965 |
1.0893 |
2.5598 |
1.0902 |
3.2478 |
| C3 |
1.4651 |
2.4688 |
|
1.5322 |
2.4118 |
2.4090 |
2.0416 |
1.0932 |
2.7724 |
3.3945 |
1.0925 |
2.7454 |
2.2673 |
| C4 |
2.4856 |
3.7783 |
1.5322 |
|
1.3407 |
1.2012 |
2.8565 |
2.1429 |
4.2570 |
4.5505 |
2.1152 |
3.9601 |
1.8580 |
| O5 |
2.6438 |
4.0017 |
2.4118 |
1.3407 |
| 2.2324 |
2.9220 |
3.2202 |
4.7352 |
4.5104 |
2.9974 |
4.1928 |
0.9833 |
| O6 |
3.6048 |
4.8352 |
2.4090 |
1.2012 |
2.2324 |
| 3.8972 |
2.6143 |
5.1679 |
5.6769 |
2.8040 |
4.9754 |
2.9789 |
| H7 |
1.0138 |
2.0397 |
2.0416 |
2.8565 |
2.9220 |
3.8972 |
| 2.3764 |
2.4790 |
2.3539 |
2.9117 |
2.9328 |
2.2391 |
| H8 |
2.1664 |
2.9599 |
1.0932 |
2.1429 |
3.2202 |
2.6143 |
2.3764 |
| 2.8637 |
3.8974 |
1.7553 |
3.4010 |
3.1718 |
| H9 |
2.1515 |
1.0965 |
2.7724 |
4.2570 |
4.7352 |
5.1679 |
2.4790 |
2.8637 |
| 1.7733 |
2.8368 |
1.7707 |
4.0836 |
| H10 |
2.0970 |
1.0893 |
3.3945 |
4.5505 |
4.5104 |
5.6769 |
2.3539 |
3.8974 |
1.7733 |
| 3.5920 |
1.7622 |
3.6194 |
| H11 |
2.0820 |
2.5598 |
1.0925 |
2.1152 |
2.9974 |
2.8040 |
2.9117 |
1.7553 |
2.8368 |
3.5920 |
| 2.4015 |
2.8882 |
| H12 |
2.0955 |
1.0902 |
2.7454 |
3.9601 |
4.1928 |
4.9754 |
2.9328 |
3.4010 |
1.7707 |
1.7622 |
2.4015 |
| 3.5166 |
| H13 |
1.9474 |
3.2478 |
2.2673 |
1.8580 |
0.9833 |
2.9789 |
2.2391 |
3.1718 |
4.0836 |
3.6194 |
2.8882 |
3.5166 |
|
Maximum atom distance is 5.6769Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
112.027 |
|
C2 |
N1 |
C3 |
114.793 |
|
C3 |
C4 |
O5 |
114.003 |
|
C3 |
C4 |
O6 |
123.149 |
|
O5 |
C4 |
O6 |
122.765 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.456 |
|
N1 |
C2 |
H10 |
109.454 |
|
N1 |
C2 |
H12 |
109.283 |
|
N1 |
C3 |
H8 |
114.953 |
|
N1 |
C3 |
H11 |
108.099 |
|
C2 |
N1 |
H7 |
109.361 |
|
C3 |
N1 |
H7 |
109.539 |
|
C4 |
C3 |
H8 |
108.252 |
|
C4 |
C3 |
H11 |
106.179 |
|
C4 |
O5 |
H13 |
105.124 |
|
H8 |
C3 |
H11 |
106.850 |
|
H9 |
C2 |
H10 |
108.444 |
|
H9 |
C2 |
H12 |
108.147 |
|
H10 |
C2 |
H12 |
107.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.