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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 HO2CCHNH2CH2OH (Serine)
1A C1
1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N
B2PLYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7959 |
-0.5344 |
0.0149 |
|
-0.7950 |
0.5352 |
0.0276 |
| O2 |
2.0724 |
-0.3326 |
-0.3783 |
|
-2.0747 |
0.3400 |
-0.3584 |
| O3 |
0.4279 |
-1.5569 |
0.5648 |
|
-0.4214 |
1.5503 |
0.5873 |
| C4 |
-0.0921 |
0.6715 |
-0.3066 |
|
0.0888 |
-0.6678 |
-0.3156 |
| C5 |
-1.5221 |
0.4295 |
0.1877 |
|
1.5228 |
-0.4338 |
0.1707 |
| O6 |
-2.1174 |
-0.7132 |
-0.3925 |
|
2.1154 |
0.7152 |
-0.3998 |
| N7 |
0.4113 |
1.9339 |
0.2297 |
|
-0.4122 |
-1.9360 |
0.2088 |
| H8 |
2.5869 |
-1.1240 |
-0.1536 |
|
-2.5864 |
1.1292 |
-0.1199 |
| H9 |
-0.1239 |
0.7543 |
-1.3978 |
|
0.1122 |
-0.7371 |
-1.4079 |
| H10 |
-1.5209 |
0.3715 |
1.2848 |
|
1.5301 |
-0.3894 |
1.2684 |
| H11 |
-2.1207 |
1.2933 |
-0.0999 |
|
2.1181 |
-1.2948 |
-0.1321 |
| H12 |
-1.6788 |
-1.4942 |
-0.0315 |
|
1.6806 |
1.4922 |
-0.0257 |
| H13 |
1.3051 |
2.1868 |
-0.1756 |
|
-1.3094 |
-2.1827 |
-0.1927 |
| H14 |
0.5202 |
1.8978 |
1.2383 |
|
-0.5134 |
-1.9123 |
1.2186 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3509 |
1.2179 |
1.5317 |
2.5163 |
2.9471 |
2.5073 |
1.8931 |
2.1219 |
2.7930 |
3.4439 |
2.6546 |
2.7750 |
2.7365 |
| O2 |
1.3509 |
| 2.2567 |
2.3872 |
3.7177 |
4.2071 |
2.8751 |
0.9703 |
2.6542 |
4.0216 |
4.5059 |
3.9422 |
2.6415 |
3.1619 |
| O3 |
1.2179 |
2.2567 |
| 2.4486 |
2.8090 |
2.8473 |
3.5069 |
2.3162 |
3.0819 |
2.8346 |
3.8809 |
2.1903 |
3.9157 |
3.5209 |
| C4 |
1.5317 |
2.3872 |
2.4486 |
|
1.5322 |
2.4549 |
1.4610 |
3.2287 |
1.0948 |
2.1597 |
2.1318 |
2.6988 |
2.0653 |
2.0653 |
| C5 |
2.5163 |
3.7177 |
2.8090 |
1.5322 |
|
1.4131 |
2.4501 |
4.4060 |
2.1387 |
1.0986 |
1.0896 |
1.9424 |
3.3485 |
2.7259 |
| O6 |
2.9471 |
4.2071 |
2.8473 |
2.4549 |
1.4131 |
| 3.7133 |
4.7283 |
2.6718 |
2.0846 |
2.0278 |
0.9658 |
4.4912 |
4.0539 |
| N7 |
2.5073 |
2.8751 |
3.5069 |
1.4610 |
2.4501 |
3.7133 |
| 3.7723 |
2.0800 |
2.6996 |
2.6324 |
4.0234 |
1.0134 |
1.0151 |
| H8 |
1.8931 |
0.9703 |
2.3162 |
3.2287 |
4.4060 |
4.7283 |
3.7723 |
| 3.5248 |
4.6021 |
5.2922 |
4.2835 |
3.5503 |
3.9166 |
| H9 |
2.1219 |
2.6542 |
3.0819 |
1.0948 |
2.1387 |
2.6718 |
2.0800 |
3.5248 |
| 3.0487 |
2.4418 |
3.0562 |
2.3638 |
2.9447 |
| H10 |
2.7930 |
4.0216 |
2.8346 |
2.1597 |
1.0986 |
2.0846 |
2.6996 |
4.6021 |
3.0487 |
| 1.7683 |
2.2887 |
3.6625 |
2.5491 |
| H11 |
3.4439 |
4.5059 |
3.8809 |
2.1318 |
1.0896 |
2.0278 |
2.6324 |
5.2922 |
2.4418 |
1.7683 |
| 2.8231 |
3.5412 |
3.0216 |
| H12 |
2.6546 |
3.9422 |
2.1903 |
2.6988 |
1.9424 |
0.9658 |
4.0234 |
4.2835 |
3.0562 |
2.2887 |
2.8231 |
| 4.7406 |
4.2371 |
| H13 |
2.7750 |
2.6415 |
3.9157 |
2.0653 |
3.3485 |
4.4912 |
1.0134 |
3.5503 |
2.3638 |
3.6625 |
3.5412 |
4.7406 |
| 1.6427 |
| H14 |
2.7365 |
3.1619 |
3.5209 |
2.0653 |
2.7259 |
4.0539 |
1.0151 |
3.9166 |
2.9447 |
2.5491 |
3.0216 |
4.2371 |
1.6427 |
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Maximum atom distance is 5.2922Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.422 |
|
C1 |
C4 |
N7 |
113.796 |
|
O2 |
C1 |
O3 |
122.843 |
|
O2 |
C1 |
C4 |
111.660 |
|
O3 |
C1 |
C4 |
125.496 |
|
C4 |
C5 |
O6 |
112.861 |
|
C5 |
C4 |
N7 |
109.854 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
108.170 |
|
C1 |
C4 |
H9 |
106.597 |
|
C4 |
C5 |
H10 |
109.241 |
|
C4 |
C5 |
H11 |
107.599 |
|
C4 |
N7 |
H13 |
111.886 |
|
C4 |
N7 |
H14 |
111.775 |
|
C5 |
C4 |
H9 |
107.842 |
|
C5 |
O6 |
H12 |
108.000 |
|
O6 |
C5 |
H10 |
111.579 |
|
O6 |
C5 |
H11 |
107.532 |
|
N7 |
C4 |
H9 |
108.089 |
|
H10 |
C5 |
H11 |
107.815 |
|
H13 |
N7 |
H14 |
108.151 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.