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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 NH2CH2CH2COOH (β–alanine)
1A C1
1910171554
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.8981 |
0.5769 |
0.1420 |
|
-1.9018 |
0.5629 |
0.1490 |
| C2 |
1.3618 |
-0.6960 |
-0.3589 |
|
-1.3580 |
-0.7061 |
-0.3536 |
| C3 |
0.0105 |
-0.9943 |
0.2860 |
|
-0.0021 |
-0.9943 |
0.2863 |
| C4 |
-1.0792 |
0.0376 |
0.0241 |
|
1.0790 |
0.0455 |
0.0200 |
| O5 |
-0.6724 |
1.3091 |
-0.0524 |
|
0.6625 |
1.3140 |
-0.0552 |
| O6 |
-2.2416 |
-0.2659 |
-0.0860 |
|
2.2431 |
-0.2494 |
-0.0943 |
| H7 |
2.6754 |
0.8994 |
-0.4235 |
|
-2.6836 |
0.8795 |
-0.4137 |
| H8 |
2.2417 |
0.4773 |
1.0926 |
|
-2.2411 |
0.4611 |
1.1009 |
| H9 |
2.0426 |
-1.5439 |
-0.1889 |
|
-2.0318 |
-1.5590 |
-0.1808 |
| H10 |
1.2350 |
-0.5957 |
-1.4445 |
|
-1.2360 |
-0.6052 |
-1.4397 |
| H11 |
-0.3726 |
-1.9603 |
-0.0576 |
|
0.3868 |
-1.9575 |
-0.0585 |
| H12 |
0.1278 |
-1.0716 |
1.3784 |
|
-0.1147 |
-1.0720 |
1.3791 |
| H13 |
0.3158 |
1.3276 |
0.0491 |
|
-0.3254 |
1.3252 |
0.0499 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4693 |
2.4602 |
3.0281 |
2.6798 |
4.2308 |
1.0139 |
1.0157 |
2.1513 |
2.0813 |
3.4108 |
2.7166 |
1.7539 |
| C2 |
1.4693 |
|
1.5267 |
2.5774 |
2.8726 |
3.6392 |
2.0676 |
2.0634 |
1.1006 |
1.0975 |
2.1674 |
2.1638 |
2.3142 |
| C3 |
2.4602 |
1.5267 |
|
1.5234 |
2.4262 |
2.3960 |
3.3453 |
2.7919 |
2.1580 |
2.1570 |
1.0945 |
1.1014 |
2.3538 |
| C4 |
3.0281 |
2.5774 |
1.5234 |
|
1.3372 |
1.2064 |
3.8782 |
3.5162 |
3.5060 |
2.8130 |
2.1207 |
2.1263 |
1.9002 |
| O5 |
2.6798 |
2.8726 |
2.4262 |
1.3372 |
| 2.2236 |
3.3931 |
3.2395 |
3.9407 |
3.0339 |
3.2831 |
2.8904 |
0.9935 |
| O6 |
4.2308 |
3.6392 |
2.3960 |
1.2064 |
2.2236 |
| 5.0645 |
4.6948 |
4.4719 |
3.7471 |
2.5228 |
2.8995 |
3.0162 |
| H7 |
1.0139 |
2.0676 |
3.3453 |
3.8782 |
3.3931 |
5.0645 |
| 1.6325 |
2.5348 |
2.3135 |
4.1955 |
3.6908 |
2.4443 |
| H8 |
1.0157 |
2.0634 |
2.7919 |
3.5162 |
3.2395 |
4.6948 |
1.6325 |
| 2.4015 |
2.9328 |
3.7549 |
2.6362 |
2.3497 |
| H9 |
2.1513 |
1.1006 |
2.1580 |
3.5060 |
3.9407 |
4.4719 |
2.5348 |
2.4015 |
| 1.7685 |
2.4543 |
2.5191 |
3.3592 |
| H10 |
2.0813 |
1.0975 |
2.1570 |
2.8130 |
3.0339 |
3.7471 |
2.3135 |
2.9328 |
1.7685 |
| 2.5239 |
3.0693 |
2.6028 |
| H11 |
3.4108 |
2.1674 |
1.0945 |
2.1207 |
3.2831 |
2.5228 |
4.1955 |
3.7549 |
2.4543 |
2.5239 |
| 1.7613 |
3.3609 |
| H12 |
2.7166 |
2.1638 |
1.1014 |
2.1263 |
2.8904 |
2.8995 |
3.6908 |
2.6362 |
2.5191 |
3.0693 |
1.7613 |
| 2.7492 |
| H13 |
1.7539 |
2.3142 |
2.3538 |
1.9002 |
0.9935 |
3.0162 |
2.4443 |
2.3497 |
3.3592 |
2.6028 |
3.3609 |
2.7492 |
|
Maximum atom distance is 5.0645Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
110.386 |
|
C2 |
C3 |
C4 |
115.348 |
|
C3 |
C4 |
O5 |
115.867 |
|
C3 |
C4 |
O6 |
122.310 |
|
O5 |
C4 |
O6 |
121.812 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
112.890 |
|
N1 |
C2 |
H10 |
107.473 |
|
C2 |
N1 |
H7 |
111.419 |
|
C2 |
N1 |
H8 |
110.954 |
|
C2 |
C3 |
H11 |
110.466 |
|
C2 |
C3 |
H12 |
109.782 |
|
C3 |
C2 |
H9 |
109.370 |
|
C3 |
C2 |
H10 |
109.476 |
|
C4 |
C3 |
H11 |
107.064 |
|
C4 |
C3 |
H12 |
107.110 |
|
C4 |
O5 |
H13 |
108.329 |
|
H7 |
N1 |
H8 |
107.091 |
|
H9 |
C2 |
H10 |
107.137 |
|
H11 |
C3 |
H12 |
106.662 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.