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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 C5H9NO2 (Proline)
1A C1
1910171554
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N
TPSSh/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0519 |
0.1454 |
0.7965 |
|
0.0592 |
0.1166 |
0.8008 |
C2 |
0.9094 |
1.2559 |
0.3235 |
|
-0.9380 |
1.2175 |
0.3829 |
C3 |
2.0109 |
0.5097 |
-0.4733 |
|
-2.0302 |
0.4722 |
-0.4275 |
C4 |
1.5038 |
-0.9352 |
-0.5635 |
|
-1.4860 |
-0.9539 |
-0.5792 |
N5 |
0.7393 |
-1.0727 |
0.6768 |
|
-0.7009 |
-1.1172 |
0.6449 |
C6 |
-1.3677 |
0.1702 |
0.0025 |
|
1.3626 |
0.2072 |
-0.0087 |
O7 |
-1.9180 |
1.1618 |
-0.4085 |
|
1.8804 |
1.2282 |
-0.3888 |
O8 |
-1.8742 |
-1.0731 |
-0.1668 |
|
1.8997 |
-1.0146 |
-0.2319 |
H9 |
-0.3549 |
0.2959 |
1.8386 |
|
0.3726 |
0.2358 |
1.8438 |
H10 |
1.3319 |
1.7764 |
1.1821 |
|
-1.3622 |
1.6936 |
1.2661 |
H11 |
0.3721 |
1.9873 |
-0.2776 |
|
-0.4289 |
1.9855 |
-0.1968 |
H12 |
2.9557 |
0.5375 |
0.0704 |
|
-2.9677 |
0.4538 |
0.1291 |
H13 |
2.1775 |
0.9464 |
-1.4582 |
|
-2.2222 |
0.9412 |
-1.3928 |
H14 |
2.3105 |
-1.6694 |
-0.5988 |
|
-2.2732 |
-1.7079 |
-0.6320 |
H15 |
0.8872 |
-1.0670 |
-1.4681 |
|
-0.8788 |
-1.0345 |
-1.4961 |
H16 |
0.1694 |
-1.9087 |
0.7045 |
|
-0.1084 |
-1.9379 |
0.6334 |
H17 |
-2.7128 |
-0.9746 |
-0.6419 |
|
2.7286 |
-0.8754 |
-0.7137 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 |
|
1.5431 |
2.4496 |
2.3319 |
1.4574 |
1.5370 |
2.4429 |
2.3945 |
1.0956 |
2.1734 |
2.1740 |
3.1188 |
3.2705 |
3.2896 |
2.7350 |
2.0681 |
3.2255 |
C2 |
1.5431 |
|
1.5508 |
2.4374 |
2.3613 |
2.5430 |
2.9222 |
3.6624 |
2.1945 |
1.0893 |
1.0886 |
2.1834 |
2.2087 |
3.3720 |
2.9336 |
3.2722 |
4.3621 |
C3 |
2.4496 |
1.5508 |
|
1.5340 |
2.3331 |
3.4288 |
3.9832 |
4.2063 |
3.3148 |
2.1923 |
2.2152 |
1.0904 |
1.0902 |
2.2031 |
2.1767 |
3.2599 |
4.9542 |
C4 |
2.3319 |
2.4374 |
1.5340 |
|
1.4634 |
3.1285 |
4.0162 |
3.4040 |
3.2773 |
3.2295 |
3.1470 |
2.1631 |
2.1898 |
1.0913 |
1.1026 |
2.0823 |
4.2175 |
N5 |
1.4574 |
2.3613 |
2.3331 |
1.4634 |
| 2.5375 |
3.6376 |
2.7463 |
2.1024 |
2.9536 |
3.2262 |
2.8058 |
3.2716 |
2.1099 |
2.1499 |
1.0123 |
3.6967 |
C6 |
1.5370 |
2.5430 |
3.4288 |
3.1285 |
2.5375 |
|
1.2063 |
1.3532 |
2.1007 |
3.3554 |
2.5312 |
4.3395 |
3.9121 |
4.1563 |
2.9628 |
2.6791 |
1.8802 |
O7 |
2.4429 |
2.9222 |
3.9832 |
4.0162 |
3.6376 |
1.2063 |
| 2.2484 |
2.8710 |
3.6701 |
2.4379 |
4.9368 |
4.2334 |
5.0924 |
3.7362 |
3.8761 |
2.2913 |
O8 |
2.3945 |
3.6624 |
4.2063 |
3.4040 |
2.7463 |
1.3532 |
2.2484 |
| 2.8643 |
4.4965 |
3.7979 |
5.0969 |
4.7077 |
4.2490 |
3.0527 |
2.3736 |
0.9688 |
H9 |
1.0956 |
2.1945 |
3.3148 |
3.2773 |
2.1024 |
2.1007 |
2.8710 |
2.8643 |
| 2.3384 |
2.8049 |
3.7610 |
4.2078 |
4.1119 |
3.7861 |
2.5340 |
3.6505 |
H10 |
2.1734 |
1.0893 |
2.1923 |
3.2295 |
2.9536 |
3.3554 |
3.6701 |
4.4965 |
2.3384 |
| 1.7596 |
2.3254 |
2.8940 |
4.0003 |
3.9122 |
3.8935 |
5.2205 |
H11 |
2.1740 |
1.0886 |
2.2152 |
3.1470 |
3.2262 |
2.5312 |
2.4379 |
3.7979 |
2.8049 |
1.7596 |
| 2.9829 |
2.3951 |
4.1511 |
3.3183 |
4.0230 |
4.2921 |
H12 |
3.1188 |
2.1834 |
1.0904 |
2.1631 |
2.8058 |
4.3395 |
4.9368 |
5.0969 |
3.7610 |
2.3254 |
2.9829 |
| 1.7633 |
2.3947 |
3.0364 |
3.7616 |
5.9098 |
H13 |
3.2705 |
2.2087 |
1.0902 |
2.1898 |
3.2716 |
3.9121 |
4.2334 |
4.7077 |
4.2078 |
2.8940 |
2.3951 |
1.7633 |
| 2.7566 |
2.3913 |
4.1063 |
5.3171 |
H14 |
3.2896 |
3.3720 |
2.2031 |
1.0913 |
2.1099 |
4.1563 |
5.0924 |
4.2490 |
4.1119 |
4.0003 |
4.1511 |
2.3947 |
2.7566 |
| 1.7732 |
2.5180 |
5.0713 |
H15 |
2.7350 |
2.9336 |
2.1767 |
1.1026 |
2.1499 |
2.9628 |
3.7362 |
3.0527 |
3.7861 |
3.9122 |
3.3183 |
3.0364 |
2.3913 |
1.7732 |
| 2.4381 |
3.6948 |
H16 |
2.0681 |
3.2722 |
3.2599 |
2.0823 |
1.0123 |
2.6791 |
3.8761 |
2.3736 |
2.5340 |
3.8935 |
4.0230 |
3.7616 |
4.1063 |
2.5180 |
2.4381 |
| 3.3155 |
H17 |
3.2255 |
4.3621 |
4.9542 |
4.2175 |
3.6967 |
1.8802 |
2.2913 |
0.9688 |
3.6505 |
5.2205 |
4.2921 |
5.9098 |
5.3171 |
5.0713 |
3.6948 |
3.3155 |
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Maximum atom distance is 5.9098Å
between atoms H12 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
104.698 |
|
C1 |
N5 |
C4 |
105.950 |
C1 |
C6 |
O7 |
125.441 |
|
C1 |
C6 |
O8 |
111.732 |
C2 |
C1 |
N5 |
103.768 |
|
C2 |
C1 |
C6 |
111.307 |
C2 |
C3 |
C4 |
104.397 |
|
C3 |
C4 |
N5 |
102.201 |
N5 |
C1 |
C6 |
115.836 |
|
O7 |
C6 |
O8 |
122.811 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
110.115 |
|
C1 |
C2 |
H11 |
110.199 |
C1 |
N5 |
H16 |
112.480 |
|
C2 |
C1 |
H9 |
111.408 |
C2 |
C3 |
H12 |
110.297 |
|
C2 |
C3 |
H13 |
112.334 |
C3 |
C2 |
H10 |
111.070 |
|
C3 |
C2 |
H11 |
112.961 |
C3 |
C4 |
H14 |
113.027 |
|
C3 |
C4 |
H15 |
110.218 |
C4 |
C3 |
H12 |
109.865 |
|
C4 |
C3 |
H13 |
112.011 |
C4 |
N5 |
H16 |
113.263 |
|
N5 |
C1 |
H9 |
110.067 |
N5 |
C4 |
H14 |
110.513 |
|
N5 |
C4 |
H15 |
113.080 |
C6 |
C1 |
H9 |
104.620 |
|
C6 |
O8 |
H17 |
106.973 |
H10 |
C2 |
H11 |
107.793 |
|
H12 |
C3 |
H13 |
107.925 |
H14 |
C4 |
H15 |
107.843 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.