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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
MP2/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1924 |
0.2170 |
0.3655 |
|
1.1926 |
0.2118 |
0.3679 |
| C2 |
-2.5434 |
-0.0664 |
-0.2208 |
|
2.5436 |
-0.0867 |
-0.2109 |
| C3 |
-0.1377 |
-0.7898 |
0.0115 |
|
0.1320 |
-0.7906 |
0.0193 |
| C4 |
1.2370 |
-0.0560 |
-0.0259 |
|
-1.2373 |
-0.0473 |
-0.0299 |
| O5 |
1.0791 |
1.3075 |
-0.1073 |
|
-1.0692 |
1.3142 |
-0.1232 |
| O6 |
2.3286 |
-0.6340 |
-0.0224 |
|
-2.3330 |
-0.6174 |
-0.0251 |
| H7 |
-1.2608 |
0.3000 |
1.3861 |
|
1.2580 |
0.3036 |
1.3879 |
| H8 |
-0.0721 |
-1.6488 |
0.6884 |
|
0.0578 |
-1.6429 |
0.7037 |
| H9 |
-2.9621 |
-1.0327 |
0.0934 |
|
2.9542 |
-1.0530 |
0.1136 |
| H10 |
-3.2261 |
0.7334 |
0.0786 |
|
3.2310 |
0.7109 |
0.0836 |
| H11 |
-0.3467 |
-1.1598 |
-0.9988 |
|
0.3419 |
-1.1714 |
-0.9869 |
| H12 |
-2.4511 |
-0.0605 |
-1.3099 |
|
2.4553 |
-0.0902 |
-1.3004 |
| H13 |
0.0690 |
1.4338 |
-0.0475 |
|
-0.0585 |
1.4338 |
-0.0608 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4998 |
1.5004 |
2.4758 |
2.5636 |
3.6431 |
1.0262 |
2.2001 |
2.1835 |
2.1178 |
2.1147 |
2.1139 |
1.8006 |
| C2 |
1.4998 |
| 2.5228 |
3.7854 |
3.8759 |
4.9089 |
2.0884 |
3.0721 |
1.0989 |
1.0934 |
2.5741 |
1.0930 |
3.0175 |
| C3 |
1.5004 |
2.5228 |
|
1.5588 |
2.4276 |
2.4715 |
2.0829 |
1.0956 |
2.8359 |
3.4442 |
1.0960 |
2.7623 |
2.2339 |
| C4 |
2.4758 |
3.7854 |
1.5588 |
|
1.3750 |
1.2352 |
2.8913 |
2.1820 |
4.3128 |
4.5336 |
2.1618 |
3.9053 |
1.8931 |
| O5 |
2.5636 |
3.8759 |
2.4276 |
1.3750 |
| 2.3104 |
2.9530 |
3.2708 |
4.6741 |
4.3472 |
2.9858 |
3.9724 |
1.0197 |
| O6 |
3.6431 |
4.9089 |
2.4715 |
1.2352 |
2.3104 |
| 3.9673 |
2.7016 |
5.3069 |
5.7214 |
2.8961 |
4.9832 |
3.0630 |
| H7 |
1.0262 |
2.0884 |
2.0829 |
2.8913 |
2.9530 |
3.9673 |
| 2.3869 |
2.5182 |
2.4000 |
2.9418 |
2.9691 |
2.2603 |
| H8 |
2.2001 |
3.0721 |
1.0956 |
2.1820 |
3.2708 |
2.7016 |
2.3869 |
| 3.0142 |
3.9993 |
1.7779 |
3.4893 |
3.1723 |
| H9 |
2.1835 |
1.0989 |
2.8359 |
4.3128 |
4.6741 |
5.3069 |
2.5182 |
3.0142 |
| 1.7857 |
2.8370 |
1.7819 |
3.9103 |
| H10 |
2.1178 |
1.0934 |
3.4442 |
4.5336 |
4.3472 |
5.7214 |
2.4000 |
3.9993 |
1.7857 |
| 3.6105 |
1.7773 |
3.3711 |
| H11 |
2.1147 |
2.5741 |
1.0960 |
2.1618 |
2.9858 |
2.8961 |
2.9418 |
1.7779 |
2.8370 |
3.6105 |
| 2.3945 |
2.7936 |
| H12 |
2.1139 |
1.0930 |
2.7623 |
3.9053 |
3.9724 |
4.9832 |
2.9691 |
3.4893 |
1.7819 |
1.7773 |
2.3945 |
| 3.1903 |
| H13 |
1.8006 |
3.0175 |
2.2339 |
1.8931 |
1.0197 |
3.0630 |
2.2603 |
3.1723 |
3.9103 |
3.3711 |
2.7936 |
3.1903 |
|
Maximum atom distance is 5.7214Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
108.040 |
|
C2 |
N1 |
C3 |
114.465 |
|
C3 |
C4 |
O5 |
111.527 |
|
C3 |
C4 |
O6 |
123.989 |
|
O5 |
C4 |
O6 |
124.452 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.428 |
|
N1 |
C2 |
H10 |
108.491 |
|
N1 |
C2 |
H12 |
108.209 |
|
N1 |
C3 |
H8 |
114.989 |
|
N1 |
C3 |
H11 |
108.055 |
|
C2 |
N1 |
H7 |
110.121 |
|
C3 |
N1 |
H7 |
109.618 |
|
C4 |
C3 |
H8 |
109.339 |
|
C4 |
C3 |
H11 |
107.757 |
|
C4 |
O5 |
H13 |
103.481 |
|
H8 |
C3 |
H11 |
108.434 |
|
H9 |
C2 |
H10 |
109.088 |
|
H9 |
C2 |
H12 |
108.772 |
|
H10 |
C2 |
H12 |
108.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.