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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
MP2=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1920 |
0.2764 |
-0.3142 |
|
-1.1888 |
0.2820 |
-0.3210 |
| C2 |
2.5119 |
-0.0840 |
0.1810 |
|
-2.5130 |
-0.0616 |
0.1749 |
| C3 |
0.1681 |
-0.7026 |
0.0089 |
|
-0.1738 |
-0.7011 |
0.0172 |
| C4 |
-1.2105 |
-0.0696 |
0.0217 |
|
1.2098 |
-0.0790 |
0.0260 |
| O5 |
-1.1757 |
1.2643 |
0.1137 |
|
1.1855 |
1.2562 |
0.1012 |
| O6 |
-2.2287 |
-0.7067 |
-0.0131 |
|
2.2229 |
-0.7246 |
0.0020 |
| H7 |
1.2329 |
0.3943 |
-1.3174 |
|
-1.2261 |
0.3876 |
-1.3257 |
| H8 |
0.1403 |
-1.5717 |
-0.6442 |
|
-0.1512 |
-1.5785 |
-0.6249 |
| H9 |
2.8522 |
-1.0603 |
-0.1659 |
|
-2.8602 |
-1.0394 |
-0.1607 |
| H10 |
3.2314 |
0.6651 |
-0.1282 |
|
-3.2256 |
0.6892 |
-0.1457 |
| H11 |
0.3482 |
-1.0630 |
1.0184 |
|
-0.3595 |
-1.0473 |
1.0307 |
| H12 |
2.4868 |
-0.0982 |
1.2653 |
|
-2.4910 |
-0.0624 |
1.2594 |
| H13 |
-0.2180 |
1.4752 |
0.0978 |
|
0.2296 |
1.4745 |
0.0799 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4551 |
1.4529 |
2.4503 |
2.6010 |
3.5718 |
1.0109 |
2.1518 |
2.1366 |
2.0844 |
2.0692 |
2.0765 |
1.8960 |
| C2 |
1.4551 |
| 2.4301 |
3.7258 |
3.9269 |
4.7852 |
2.0272 |
2.9187 |
1.0906 |
1.0837 |
2.5182 |
1.0847 |
3.1449 |
| C3 |
1.4529 |
2.4301 |
|
1.5170 |
2.3845 |
2.3969 |
2.0238 |
1.0875 |
2.7134 |
3.3575 |
1.0870 |
2.7056 |
2.2136 |
| C4 |
2.4503 |
3.7258 |
1.5170 |
|
1.3375 |
1.2016 |
2.8246 |
2.1270 |
4.1859 |
4.5047 |
2.1000 |
3.9010 |
1.8377 |
| O5 |
2.6010 |
3.9269 |
2.3845 |
1.3375 |
| 2.2382 |
2.9337 |
3.2170 |
4.6590 |
4.4542 |
2.9253 |
4.0739 |
0.9808 |
| O6 |
3.5718 |
4.7852 |
2.3969 |
1.2016 |
2.2382 |
| 3.8595 |
2.5997 |
5.0955 |
5.6309 |
2.7985 |
4.9235 |
2.9691 |
| H7 |
1.0109 |
2.0272 |
2.0238 |
2.8246 |
2.9337 |
3.8595 |
| 2.3478 |
2.4624 |
2.3412 |
2.8918 |
2.9129 |
2.2970 |
| H8 |
2.1518 |
2.9187 |
1.0875 |
2.1270 |
3.2170 |
2.5997 |
2.3478 |
| 2.8009 |
3.8502 |
1.7511 |
3.3651 |
3.1563 |
| H9 |
2.1366 |
1.0906 |
2.7134 |
4.1859 |
4.6590 |
5.0955 |
2.4624 |
2.8009 |
| 1.7669 |
2.7700 |
1.7628 |
3.9905 |
| H10 |
2.0844 |
1.0837 |
3.3575 |
4.5047 |
4.4542 |
5.6309 |
2.3412 |
3.8502 |
1.7669 |
| 3.5516 |
1.7547 |
3.5504 |
| H11 |
2.0692 |
2.5182 |
1.0870 |
2.1000 |
2.9253 |
2.7985 |
2.8918 |
1.7511 |
2.7700 |
3.5516 |
| 2.3592 |
2.7588 |
| H12 |
2.0765 |
1.0847 |
2.7056 |
3.9010 |
4.0739 |
4.9235 |
2.9129 |
3.3651 |
1.7628 |
1.7547 |
2.3592 |
| 3.3399 |
| H13 |
1.8960 |
3.1449 |
2.2136 |
1.8377 |
0.9808 |
2.9691 |
2.2970 |
3.1563 |
3.9905 |
3.5504 |
2.7588 |
3.3399 |
|
Maximum atom distance is 5.6309Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
111.164 |
|
C2 |
N1 |
C3 |
113.370 |
|
C3 |
C4 |
O5 |
113.150 |
|
C3 |
C4 |
O6 |
123.268 |
|
O5 |
C4 |
O6 |
123.556 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.364 |
|
N1 |
C2 |
H10 |
109.512 |
|
N1 |
C2 |
H12 |
108.812 |
|
N1 |
C3 |
H8 |
115.026 |
|
N1 |
C3 |
H11 |
108.250 |
|
C2 |
N1 |
H7 |
109.256 |
|
C3 |
N1 |
H7 |
109.132 |
|
C4 |
C3 |
H8 |
108.378 |
|
C4 |
C3 |
H11 |
106.323 |
|
C4 |
O5 |
H13 |
103.808 |
|
H8 |
C3 |
H11 |
107.281 |
|
H9 |
C2 |
H10 |
108.714 |
|
H9 |
C2 |
H12 |
108.267 |
|
H10 |
C2 |
H12 |
108.035 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.