|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0504 |
0.1494 |
0.8067 |
|
0.0576 |
0.1210 |
0.8110 |
| C2 |
0.9183 |
1.2530 |
0.3319 |
|
-0.9459 |
1.2153 |
0.3898 |
| C3 |
2.0028 |
0.4971 |
-0.4790 |
|
-2.0214 |
0.4613 |
-0.4347 |
| C4 |
1.4717 |
-0.9403 |
-0.5722 |
|
-1.4545 |
-0.9572 |
-0.5878 |
| N5 |
0.7270 |
-1.0761 |
0.6811 |
|
-0.6895 |
-1.1192 |
0.6499 |
| C6 |
-1.3501 |
0.1750 |
-0.0031 |
|
1.3449 |
0.2106 |
-0.0138 |
| O7 |
-1.8963 |
1.1692 |
-0.4182 |
|
1.8594 |
1.2334 |
-0.3987 |
| O8 |
-1.8650 |
-1.0655 |
-0.1588 |
|
1.8896 |
-1.0094 |
-0.2219 |
| H9 |
-0.3557 |
0.2992 |
1.8516 |
|
0.3732 |
0.2404 |
1.8567 |
| H10 |
1.3526 |
1.7653 |
1.1937 |
|
-1.3815 |
1.6840 |
1.2754 |
| H11 |
0.3851 |
1.9976 |
-0.2628 |
|
-0.4403 |
1.9950 |
-0.1837 |
| H12 |
2.9557 |
0.5069 |
0.0570 |
|
-2.9668 |
0.4262 |
0.1134 |
| H13 |
2.1675 |
0.9392 |
-1.4656 |
|
-2.2110 |
0.9348 |
-1.4021 |
| H14 |
2.2694 |
-1.6874 |
-0.6264 |
|
-2.2333 |
-1.7226 |
-0.6595 |
| H15 |
0.8374 |
-1.0567 |
-1.4691 |
|
-0.8298 |
-1.0238 |
-1.4964 |
| H16 |
0.1401 |
-1.9044 |
0.7027 |
|
-0.0810 |
-1.9319 |
0.6334 |
| H17 |
-2.7044 |
-0.9613 |
-0.6385 |
|
2.7194 |
-0.8654 |
-0.7081 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5433 |
2.4474 |
2.3250 |
1.4567 |
1.5315 |
2.4387 |
2.3877 |
1.0989 |
2.1747 |
2.1792 |
3.1188 |
3.2721 |
3.2878 |
2.7244 |
2.0653 |
3.2196 |
| C2 |
1.5433 |
|
1.5508 |
2.4360 |
2.3628 |
2.5338 |
2.9141 |
3.6556 |
2.2005 |
1.0926 |
1.0920 |
2.1871 |
2.2114 |
3.3748 |
2.9300 |
3.2729 |
4.3553 |
| C3 |
2.4474 |
1.5508 |
|
1.5352 |
2.3342 |
3.4018 |
3.9570 |
4.1838 |
3.3217 |
2.1975 |
2.2169 |
1.0934 |
1.0936 |
2.2057 |
2.1801 |
3.2609 |
4.9305 |
| C4 |
2.3250 |
2.4360 |
1.5352 |
|
1.4641 |
3.0871 |
3.9771 |
3.3646 |
3.2788 |
3.2331 |
3.1476 |
2.1662 |
2.1943 |
1.0943 |
1.1047 |
2.0804 |
4.1767 |
| N5 |
1.4567 |
2.3628 |
2.3342 |
1.4641 |
| 2.5194 |
3.6237 |
2.7247 |
2.1057 |
2.9543 |
3.2334 |
2.8040 |
3.2779 |
2.1124 |
2.1531 |
1.0154 |
3.6782 |
| C6 |
1.5315 |
2.5338 |
3.4018 |
3.0871 |
2.5194 |
|
1.2079 |
1.3521 |
2.1081 |
3.3565 |
2.5299 |
4.3190 |
3.8855 |
4.1180 |
2.9071 |
2.6538 |
1.8785 |
| O7 |
2.4387 |
2.9141 |
3.9570 |
3.9771 |
3.6237 |
1.2079 |
| 2.2499 |
2.8779 |
3.6755 |
2.4321 |
4.9200 |
4.2029 |
5.0554 |
3.6786 |
3.8536 |
2.2892 |
| O8 |
2.3877 |
3.6556 |
4.1838 |
3.3646 |
2.7247 |
1.3521 |
2.2499 |
| 2.8605 |
4.4940 |
3.8021 |
5.0753 |
4.6892 |
4.2070 |
3.0033 |
2.3380 |
0.9724 |
| H9 |
1.0989 |
2.2005 |
3.3217 |
3.2788 |
2.1057 |
2.1081 |
2.8779 |
2.8605 |
| 2.3454 |
2.8114 |
3.7722 |
4.2167 |
4.1205 |
3.7801 |
2.5341 |
3.6477 |
| H10 |
2.1747 |
1.0926 |
2.1975 |
3.2331 |
2.9543 |
3.3565 |
3.6755 |
4.4940 |
2.3454 |
| 1.7640 |
2.3336 |
2.9015 |
4.0093 |
3.9140 |
3.8959 |
5.2203 |
| H11 |
2.1792 |
1.0920 |
2.2169 |
3.1476 |
3.2334 |
2.5299 |
2.4321 |
3.8021 |
2.8114 |
1.7640 |
| 2.9887 |
2.3966 |
4.1547 |
3.3148 |
4.0271 |
4.2943 |
| H12 |
3.1188 |
2.1871 |
1.0934 |
2.1662 |
2.8040 |
4.3190 |
4.9200 |
5.0753 |
3.7722 |
2.3336 |
2.9887 |
| 1.7682 |
2.3985 |
3.0432 |
3.7629 |
5.8887 |
| H13 |
3.2721 |
2.2114 |
1.0936 |
2.1943 |
3.2779 |
3.8855 |
4.2029 |
4.6892 |
4.2167 |
2.9015 |
2.3966 |
1.7682 |
| 2.7593 |
2.3985 |
4.1108 |
5.2945 |
| H14 |
3.2878 |
3.3748 |
2.2057 |
1.0943 |
2.1124 |
4.1180 |
5.0554 |
4.2070 |
4.1205 |
4.0093 |
4.1547 |
2.3985 |
2.7593 |
| 1.7772 |
2.5195 |
5.0266 |
| H15 |
2.7244 |
2.9300 |
2.1801 |
1.1047 |
2.1531 |
2.9071 |
3.6786 |
3.0033 |
3.7801 |
3.9140 |
3.3148 |
3.0432 |
2.3985 |
1.7772 |
| 2.4334 |
3.6392 |
| H16 |
2.0653 |
3.2729 |
3.2609 |
2.0804 |
1.0154 |
2.6538 |
3.8536 |
2.3380 |
2.5341 |
3.8959 |
4.0271 |
3.7629 |
4.1108 |
2.5195 |
2.4334 |
| 3.2832 |
| H17 |
3.2196 |
4.3553 |
4.9305 |
4.1767 |
3.6782 |
1.8785 |
2.2892 |
0.9724 |
3.6477 |
5.2203 |
4.2943 |
5.8887 |
5.2945 |
5.0266 |
3.6392 |
3.2832 |
|
Maximum atom distance is 5.8887Å
between atoms H12 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.556 |
|
C1 |
N5 |
C4 |
105.500 |
|
C1 |
C6 |
O7 |
125.390 |
|
C1 |
C6 |
O8 |
111.638 |
|
C2 |
C1 |
N5 |
103.889 |
|
C2 |
C1 |
C6 |
110.984 |
|
C2 |
C3 |
C4 |
104.251 |
|
C3 |
C4 |
N5 |
102.172 |
|
N5 |
C1 |
C6 |
114.917 |
|
O7 |
C6 |
O8 |
122.913 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.010 |
|
C1 |
C2 |
H11 |
110.403 |
|
C1 |
N5 |
H16 |
112.085 |
|
C2 |
C1 |
H9 |
111.682 |
|
C2 |
C3 |
H12 |
110.410 |
|
C2 |
C3 |
H13 |
112.339 |
|
C3 |
C2 |
H10 |
111.286 |
|
C3 |
C2 |
H11 |
112.891 |
|
C3 |
C4 |
H14 |
112.958 |
|
C3 |
C4 |
H15 |
110.275 |
|
C4 |
C3 |
H12 |
109.851 |
|
C4 |
C3 |
H13 |
112.078 |
|
C4 |
N5 |
H16 |
112.824 |
|
N5 |
C1 |
H9 |
110.179 |
|
N5 |
C4 |
H14 |
110.483 |
|
N5 |
C4 |
H15 |
113.150 |
|
C6 |
C1 |
H9 |
105.352 |
|
C6 |
O8 |
H17 |
106.688 |
|
H10 |
C2 |
H11 |
107.694 |
|
H12 |
C3 |
H13 |
107.902 |
|
H14 |
C4 |
H15 |
107.843 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.