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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-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2936 |
-0.0446 |
0.5580 |
|
1.2909 |
-0.0488 |
0.5639 |
| C2 |
-2.1510 |
0.1080 |
-0.6509 |
|
2.1545 |
0.0862 |
-0.6427 |
| C3 |
-0.0913 |
-0.9022 |
0.3886 |
|
0.0830 |
-0.8992 |
0.3974 |
| C4 |
1.1271 |
-0.0273 |
-0.0218 |
|
-1.1272 |
-0.0193 |
-0.0263 |
| O5 |
0.9047 |
1.3213 |
0.1945 |
|
-0.8957 |
1.3297 |
0.1783 |
| O6 |
2.1929 |
-0.4817 |
-0.4704 |
|
-2.1944 |
-0.4700 |
-0.4752 |
| H7 |
-1.8332 |
-0.2761 |
1.3890 |
|
1.8253 |
-0.2764 |
1.3993 |
| H8 |
0.1616 |
-1.3836 |
1.3419 |
|
-0.1773 |
-1.3698 |
1.3540 |
| H9 |
-2.5518 |
-0.8529 |
-1.0162 |
|
2.5496 |
-0.8810 |
-0.9974 |
| H10 |
-2.9882 |
0.7753 |
-0.4189 |
|
2.9955 |
0.7495 |
-0.4134 |
| H11 |
-0.2165 |
-1.6954 |
-0.3623 |
|
0.2056 |
-1.7002 |
-0.3455 |
| H12 |
-1.5668 |
0.5662 |
-1.4578 |
|
1.5770 |
0.5411 |
-1.4563 |
| H13 |
-0.0389 |
1.3900 |
0.5304 |
|
0.0469 |
1.3945 |
0.5176 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4900 |
1.4865 |
2.4892 |
2.6135 |
3.6612 |
1.0175 |
2.1272 |
2.1713 |
2.1209 |
2.1754 |
2.1239 |
1.9060 |
| C2 |
1.4900 |
| 2.5187 |
3.3407 |
3.3947 |
4.3875 |
2.1000 |
3.3977 |
1.1034 |
1.0954 |
2.6604 |
1.0965 |
2.7386 |
| C3 |
1.4865 |
2.5187 |
|
1.5551 |
2.4441 |
2.4763 |
2.1041 |
1.0975 |
2.8337 |
3.4436 |
1.0994 |
2.7825 |
2.2972 |
| C4 |
2.4892 |
3.3407 |
1.5551 |
|
1.3839 |
1.2424 |
3.2887 |
2.1521 |
3.8993 |
4.2116 |
2.1688 |
3.1099 |
1.9165 |
| O5 |
2.6135 |
3.3947 |
2.4441 |
1.3839 |
| 2.3135 |
3.3874 |
3.0308 |
4.2591 |
3.9785 |
3.2661 |
3.0673 |
1.0039 |
| O6 |
3.6612 |
4.3875 |
2.4763 |
1.2424 |
2.3135 |
| 4.4395 |
2.8678 |
4.7903 |
5.3316 |
2.7000 |
4.0259 |
3.0798 |
| H7 |
1.0175 |
2.1000 |
2.1041 |
3.2887 |
3.3874 |
4.4395 |
| 2.2821 |
2.5757 |
2.3891 |
2.7740 |
2.9807 |
2.5947 |
| H8 |
2.1272 |
3.3977 |
1.0975 |
2.1521 |
3.0308 |
2.8678 |
2.2821 |
| 3.6338 |
4.2050 |
1.7732 |
3.8246 |
2.8968 |
| H9 |
2.1713 |
1.1034 |
2.8337 |
3.8993 |
4.2591 |
4.7903 |
2.5757 |
3.6338 |
| 1.7884 |
2.5672 |
1.7830 |
3.7064 |
| H10 |
2.1209 |
1.0954 |
3.4436 |
4.2116 |
3.9785 |
5.3316 |
2.3891 |
4.2050 |
1.7884 |
| 3.7135 |
1.7729 |
3.1587 |
| H11 |
2.1754 |
2.6604 |
1.0994 |
2.1688 |
3.2661 |
2.7000 |
2.7740 |
1.7732 |
2.5672 |
3.7135 |
| 2.8528 |
3.2168 |
| H12 |
2.1239 |
1.0965 |
2.7825 |
3.1099 |
3.0673 |
4.0259 |
2.9807 |
3.8246 |
1.7830 |
1.7729 |
2.8528 |
| 2.6393 |
| H13 |
1.9060 |
2.7386 |
2.2972 |
1.9165 |
1.0039 |
3.0798 |
2.5947 |
2.8968 |
3.7064 |
3.1587 |
3.2168 |
2.6393 |
|
Maximum atom distance is 5.3316Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
109.825 |
|
C2 |
N1 |
C3 |
115.598 |
|
C3 |
C4 |
O5 |
112.403 |
|
C3 |
C4 |
O6 |
124.170 |
|
O5 |
C4 |
O6 |
123.415 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
112.858 |
|
N1 |
C2 |
H10 |
109.288 |
|
N1 |
C2 |
H12 |
109.465 |
|
N1 |
C3 |
H8 |
109.901 |
|
N1 |
C3 |
H11 |
113.701 |
|
C2 |
N1 |
H7 |
112.381 |
|
C3 |
N1 |
H7 |
113.001 |
|
C4 |
C3 |
H8 |
107.187 |
|
C4 |
C3 |
H11 |
108.356 |
|
C4 |
O5 |
H13 |
105.664 |
|
H8 |
C3 |
H11 |
107.641 |
|
H9 |
C2 |
H10 |
108.850 |
|
H9 |
C2 |
H12 |
108.291 |
|
H10 |
C2 |
H12 |
107.968 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.