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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
MP2/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7343 |
-0.5830 |
0.0100 |
|
-0.7335 |
0.5837 |
0.0231 |
| O2 |
2.0565 |
-0.4404 |
-0.3477 |
|
-2.0585 |
0.4471 |
-0.3263 |
| O3 |
0.2684 |
-1.5973 |
0.5440 |
|
-0.2622 |
1.5906 |
0.5663 |
| C4 |
-0.0503 |
0.6914 |
-0.3186 |
|
0.0470 |
-0.6874 |
-0.3277 |
| C5 |
-1.4873 |
0.5259 |
0.1949 |
|
1.4881 |
-0.5300 |
0.1767 |
| O6 |
-2.1354 |
-0.6270 |
-0.3889 |
|
2.1331 |
0.6295 |
-0.3974 |
| N7 |
0.5570 |
1.9298 |
0.2211 |
|
-0.5577 |
-1.9318 |
0.2009 |
| H8 |
2.5707 |
-1.2580 |
-0.1315 |
|
-2.5701 |
1.2625 |
-0.0958 |
| H9 |
-0.0851 |
0.7737 |
-1.4104 |
|
0.0733 |
-0.7558 |
-1.4207 |
| H10 |
-1.4507 |
0.4851 |
1.2961 |
|
1.4600 |
-0.5032 |
1.2787 |
| H11 |
-2.0444 |
1.4200 |
-0.0888 |
|
2.0419 |
-1.4211 |
-0.1225 |
| H12 |
-1.7086 |
-1.4366 |
-0.0261 |
|
1.7101 |
1.4349 |
-0.0210 |
| H13 |
1.4658 |
2.1251 |
-0.2027 |
|
-1.4700 |
-2.1207 |
-0.2183 |
| H14 |
0.6575 |
1.8943 |
1.2388 |
|
-0.6504 |
-1.9091 |
1.2198 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3771 |
1.2374 |
1.5323 |
2.4899 |
2.8977 |
2.5278 |
1.9616 |
2.1282 |
2.7512 |
3.4268 |
2.5880 |
2.8132 |
2.7664 |
| O2 |
1.3771 |
| 2.3089 |
2.3917 |
3.7130 |
4.1962 |
2.8617 |
0.9898 |
2.6813 |
3.9823 |
4.5106 |
3.9079 |
2.6366 |
3.1504 |
| O3 |
1.2374 |
2.3089 |
| 2.4666 |
2.7771 |
2.7550 |
3.5536 |
2.4233 |
3.0929 |
2.8031 |
3.8540 |
2.0638 |
3.9809 |
3.5813 |
| C4 |
1.5323 |
2.3917 |
2.4666 |
|
1.5350 |
2.4680 |
1.4810 |
3.2719 |
1.0954 |
2.1474 |
2.1355 |
2.7137 |
2.0898 |
2.0913 |
| C5 |
2.4899 |
3.7130 |
2.7771 |
1.5350 |
|
1.4457 |
2.4801 |
4.4448 |
2.1458 |
1.1026 |
1.0910 |
1.9873 |
3.3818 |
2.7501 |
| O6 |
2.8977 |
4.1962 |
2.7550 |
2.4680 |
1.4457 |
| 3.7628 |
4.7552 |
2.6850 |
2.1319 |
2.0709 |
0.9845 |
4.5363 |
4.0997 |
| N7 |
2.5278 |
2.8617 |
3.5536 |
1.4810 |
2.4801 |
3.7628 |
| 3.7870 |
2.1001 |
2.6969 |
2.6690 |
4.0653 |
1.0216 |
1.0233 |
| H8 |
1.9616 |
0.9898 |
2.4233 |
3.2719 |
4.4448 |
4.7552 |
3.7870 |
| 3.5800 |
4.6096 |
5.3360 |
4.2844 |
3.5597 |
3.9339 |
| H9 |
2.1282 |
2.6813 |
3.0929 |
1.0954 |
2.1458 |
2.6850 |
2.1001 |
3.5800 |
| 3.0452 |
2.4502 |
3.0721 |
2.3854 |
2.9708 |
| H10 |
2.7512 |
3.9823 |
2.8031 |
2.1474 |
1.1026 |
2.1319 |
2.6969 |
4.6096 |
3.0452 |
| 1.7733 |
2.3469 |
3.6663 |
2.5365 |
| H11 |
3.4268 |
4.5106 |
3.8540 |
2.1355 |
1.0910 |
2.0709 |
2.6690 |
5.3360 |
2.4502 |
1.7733 |
| 2.8770 |
3.5822 |
3.0477 |
| H12 |
2.5880 |
3.9079 |
2.0638 |
2.7137 |
1.9873 |
0.9845 |
4.0653 |
4.2844 |
3.0721 |
2.3469 |
2.8770 |
| 4.7743 |
4.2771 |
| H13 |
2.8132 |
2.6366 |
3.9809 |
2.0898 |
3.3818 |
4.5363 |
1.0216 |
3.5597 |
2.3854 |
3.6663 |
3.5822 |
4.7743 |
| 1.6687 |
| H14 |
2.7664 |
3.1504 |
3.5813 |
2.0913 |
2.7501 |
4.0997 |
1.0233 |
3.9339 |
2.9708 |
2.5365 |
3.0477 |
4.2771 |
1.6687 |
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Maximum atom distance is 5.3360Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.538 |
|
C1 |
C4 |
N7 |
114.036 |
|
O2 |
C1 |
O3 |
123.957 |
|
O2 |
C1 |
C4 |
110.473 |
|
O3 |
C1 |
C4 |
125.558 |
|
C4 |
C5 |
O6 |
111.754 |
|
C5 |
C4 |
N7 |
110.617 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
110.887 |
|
C1 |
C4 |
H9 |
107.005 |
|
C4 |
C5 |
H10 |
107.879 |
|
C4 |
C5 |
H11 |
107.620 |
|
C4 |
N7 |
H13 |
111.927 |
|
C4 |
N7 |
H14 |
111.951 |
|
C5 |
C4 |
H9 |
108.166 |
|
C5 |
O6 |
H12 |
108.217 |
|
O6 |
C5 |
H10 |
112.873 |
|
O6 |
C5 |
H11 |
108.640 |
|
N7 |
C4 |
H9 |
108.270 |
|
H10 |
C5 |
H11 |
107.878 |
|
H13 |
N7 |
H14 |
109.376 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.