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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
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2064 |
0.2352 |
-0.3513 |
|
-1.2033 |
0.2392 |
-0.3592 |
| C2 |
2.5162 |
-0.0669 |
0.2340 |
|
-2.5176 |
-0.0490 |
0.2229 |
| C3 |
0.1514 |
-0.7397 |
-0.0499 |
|
-0.1558 |
-0.7392 |
-0.0433 |
| C4 |
-1.2256 |
-0.0594 |
0.0246 |
|
1.2251 |
-0.0668 |
0.0309 |
| O5 |
-1.1376 |
1.2847 |
0.1000 |
|
1.1451 |
1.2786 |
0.0926 |
| O6 |
-2.2702 |
-0.6702 |
0.0416 |
|
2.2657 |
-0.6839 |
0.0588 |
| H7 |
1.3008 |
0.3318 |
-1.3632 |
|
-1.2924 |
0.3264 |
-1.3725 |
| H8 |
0.0853 |
-1.5851 |
-0.7536 |
|
-0.0918 |
-1.5919 |
-0.7384 |
| H9 |
2.9271 |
-1.0460 |
-0.0737 |
|
-2.9332 |
-1.0284 |
-0.0771 |
| H10 |
3.2313 |
0.7153 |
-0.0519 |
|
-3.2265 |
0.7348 |
-0.0740 |
| H11 |
0.3412 |
-1.1706 |
0.9452 |
|
-0.3528 |
-1.1591 |
0.9550 |
| H12 |
2.4314 |
-0.0610 |
1.3293 |
|
-2.4378 |
-0.0328 |
1.3185 |
| H13 |
-0.1515 |
1.4490 |
0.0422 |
|
0.1604 |
1.4484 |
0.0287 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4660 |
1.4678 |
2.4785 |
2.6076 |
3.6140 |
1.0209 |
2.1754 |
2.1631 |
2.1025 |
2.0991 |
2.1006 |
1.8634 |
| C2 |
1.4660 |
| 2.4750 |
3.7477 |
3.8981 |
4.8281 |
2.0463 |
3.0314 |
1.1055 |
1.0977 |
2.5406 |
1.0986 |
3.0743 |
| C3 |
1.4678 |
2.4750 |
|
1.5377 |
2.4046 |
2.4243 |
2.0480 |
1.1020 |
2.7927 |
3.4063 |
1.1008 |
2.7497 |
2.2115 |
| C4 |
2.4785 |
3.7477 |
1.5377 |
|
1.3491 |
1.2102 |
2.9090 |
2.1568 |
4.2694 |
4.5244 |
2.1300 |
3.8827 |
1.8519 |
| O5 |
2.6076 |
3.8981 |
2.4046 |
1.3491 |
| 2.2601 |
2.9991 |
3.2342 |
4.6887 |
4.4085 |
2.9883 |
4.0074 |
1.0013 |
| O6 |
3.6140 |
4.8281 |
2.4243 |
1.2102 |
2.2601 |
| 3.9661 |
2.6492 |
5.2121 |
5.6741 |
2.8082 |
4.9126 |
2.9967 |
| H7 |
1.0209 |
2.0463 |
2.0480 |
2.9090 |
2.9991 |
3.9661 |
| 2.3502 |
2.4911 |
2.3651 |
2.9166 |
2.9465 |
2.3093 |
| H8 |
2.1754 |
3.0314 |
1.1020 |
2.1568 |
3.2342 |
2.6492 |
2.3502 |
| 2.9713 |
3.9600 |
1.7672 |
3.4878 |
3.1457 |
| H9 |
2.1631 |
1.1055 |
2.7927 |
4.2694 |
4.6887 |
5.2121 |
2.4911 |
2.9713 |
| 1.7875 |
2.7822 |
1.7844 |
3.9643 |
| H10 |
2.1025 |
1.0977 |
3.4063 |
4.5244 |
4.4085 |
5.6741 |
2.3651 |
3.9600 |
1.7875 |
| 3.5922 |
1.7749 |
3.4628 |
| H11 |
2.0991 |
2.5406 |
1.1008 |
2.1300 |
2.9883 |
2.8082 |
2.9166 |
1.7672 |
2.7822 |
3.5922 |
| 2.3974 |
2.8143 |
| H12 |
2.1006 |
1.0986 |
2.7497 |
3.8827 |
4.0074 |
4.9126 |
2.9465 |
3.4878 |
1.7844 |
1.7749 |
2.3974 |
| 3.2570 |
| H13 |
1.8634 |
3.0743 |
2.2115 |
1.8519 |
1.0013 |
2.9967 |
2.3093 |
3.1457 |
3.9643 |
3.4628 |
2.8143 |
3.2570 |
|
Maximum atom distance is 5.6741Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
111.087 |
|
C2 |
N1 |
C3 |
115.042 |
|
C3 |
C4 |
O5 |
112.646 |
|
C3 |
C4 |
O6 |
123.393 |
|
O5 |
C4 |
O6 |
123.945 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.795 |
|
N1 |
C2 |
H10 |
109.341 |
|
N1 |
C2 |
H12 |
109.146 |
|
N1 |
C3 |
H8 |
114.925 |
|
N1 |
C3 |
H11 |
108.767 |
|
C2 |
N1 |
H7 |
109.430 |
|
C3 |
N1 |
H7 |
109.442 |
|
C4 |
C3 |
H8 |
108.462 |
|
C4 |
C3 |
H11 |
106.487 |
|
C4 |
O5 |
H13 |
102.974 |
|
H8 |
C3 |
H11 |
106.696 |
|
H9 |
C2 |
H10 |
108.448 |
|
H9 |
C2 |
H12 |
108.115 |
|
H10 |
C2 |
H12 |
107.826 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.