|
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 C4H9N (Pyrrolidine)
1A' CS
1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N
MP2/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0858 |
-1.2076 |
-0.3057 |
|
-0.2844 |
0.1411 |
-1.2076 |
| H2 |
0.2035 |
-2.1677 |
0.0322 |
|
0.0695 |
0.1940 |
-2.1677 |
| C3 |
1.2563 |
-0.3264 |
0.0545 |
|
0.2873 |
1.2242 |
-0.3264 |
| C4 |
-1.1316 |
-0.5323 |
0.2489 |
|
0.0340 |
-1.1582 |
-0.5323 |
| C5 |
0.6483 |
1.1251 |
0.0863 |
|
0.2054 |
0.6209 |
1.1251 |
| C6 |
-0.8773 |
0.9263 |
-0.2007 |
|
-0.3604 |
-0.8246 |
0.9263 |
| H7 |
1.6857 |
-0.5638 |
1.0403 |
|
1.3358 |
1.4627 |
-0.5638 |
| H8 |
-1.2067 |
-0.5752 |
1.3498 |
|
1.1017 |
-1.4368 |
-0.5752 |
| H9 |
2.0393 |
-0.4272 |
-0.7025 |
|
-0.3108 |
2.1344 |
-0.4272 |
| H10 |
-2.0367 |
-0.9605 |
-0.1911 |
|
-0.5668 |
-1.9656 |
-0.9605 |
| H11 |
1.1159 |
1.7775 |
-0.6556 |
|
-0.4365 |
1.2184 |
1.7775 |
| H12 |
-1.0653 |
0.9961 |
-1.2753 |
|
-1.4513 |
-0.8094 |
0.9961 |
| H13 |
0.7900 |
1.5667 |
1.0776 |
|
1.2058 |
0.5757 |
1.5667 |
| H14 |
-1.4999 |
1.6515 |
0.3308 |
|
0.0459 |
-1.5352 |
1.6515 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0246 |
1.5088 |
1.4985 |
2.4313 |
2.3435 |
2.1877 |
2.1934 |
2.1407 |
2.1398 |
3.1771 |
2.6686 |
3.1790 |
3.3307 |
| H2 |
1.0246 |
| 2.1211 |
2.1222 |
3.3231 |
3.2856 |
2.4053 |
2.5022 |
2.6342 |
2.5545 |
4.1073 |
3.6509 |
3.9221 |
4.1924 |
| C3 |
1.5088 |
2.1211 |
| 2.4047 |
1.5740 |
2.4873 |
1.1012 |
2.7939 |
1.0937 |
3.3625 |
2.2249 |
2.9845 |
2.2018 |
3.4036 |
| C4 |
1.4985 |
2.1222 |
2.4047 |
| 2.4375 |
1.5474 |
2.9266 |
1.1043 |
3.3122 |
1.0936 |
3.3474 |
2.1596 |
2.9640 |
2.2161 |
| C5 |
2.4313 |
3.3231 |
1.5740 |
2.4375 |
|
1.5650 |
2.1997 |
2.8157 |
2.2286 |
3.4111 |
1.0931 |
2.1925 |
1.0944 |
2.2252 |
| C6 |
2.3435 |
3.2856 |
2.4873 |
1.5474 |
1.5650 |
| 3.2140 |
2.1833 |
3.2543 |
2.2146 |
2.2146 |
1.0932 |
2.1963 |
1.0936 |
| H7 |
2.1877 |
2.4053 |
1.1012 |
2.9266 |
2.1997 |
3.2140 |
| 2.9090 |
1.7836 |
3.9408 |
2.9466 |
3.9197 |
2.3115 |
3.9445 |
| H8 |
2.1934 |
2.5022 |
2.7939 |
1.1043 |
2.8157 |
2.1833 |
2.9090 |
| 3.8432 |
1.7922 |
3.8667 |
3.0627 |
2.9408 |
2.4662 |
| H9 |
2.1407 |
2.6342 |
1.0937 |
3.3122 |
2.2286 |
3.2543 |
1.7836 |
3.8432 |
| 4.1424 |
2.3907 |
3.4630 |
2.9505 |
4.2325 |
| H10 |
2.1398 |
2.5545 |
3.3625 |
1.0936 |
3.4111 |
2.2146 |
3.9408 |
1.7922 |
4.1424 |
| 4.2014 |
2.4388 |
3.9983 |
2.7172 |
| H11 |
3.1771 |
4.1073 |
2.2249 |
3.3474 |
1.0931 |
2.2146 |
2.9466 |
3.8667 |
2.3907 |
4.2014 |
| 2.3984 |
1.7761 |
2.7984 |
| H12 |
2.6686 |
3.6509 |
2.9845 |
2.1596 |
2.1925 |
1.0932 |
3.9197 |
3.0627 |
3.4630 |
2.4388 |
2.3984 |
| 3.0503 |
1.7883 |
| H13 |
3.1790 |
3.9221 |
2.2018 |
2.9640 |
1.0944 |
2.1963 |
2.3115 |
2.9408 |
2.9505 |
3.9983 |
1.7761 |
3.0503 |
| 2.4100 |
| H14 |
3.3307 |
4.1924 |
3.4036 |
2.2161 |
2.2252 |
1.0936 |
3.9445 |
2.4662 |
4.2325 |
2.7172 |
2.7984 |
1.7883 |
2.4100 |
|
Maximum atom distance is 4.2325Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
104.106 |
|
N1 |
C4 |
C6 |
100.586 |
|
C3 |
N1 |
C4 |
106.186 |
|
C3 |
C5 |
C6 |
104.817 |
|
C4 |
C6 |
C5 |
103.101 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.976 |
|
N1 |
C3 |
H9 |
109.652 |
|
N1 |
C4 |
H8 |
113.995 |
|
N1 |
C4 |
H10 |
110.303 |
|
H2 |
N1 |
C3 |
112.296 |
|
H2 |
N1 |
C4 |
113.176 |
|
C3 |
C5 |
H11 |
111.802 |
|
C3 |
C5 |
H13 |
109.904 |
|
C4 |
C6 |
H12 |
108.512 |
|
C4 |
C6 |
H14 |
112.974 |
|
C5 |
C3 |
H7 |
109.351 |
|
C5 |
C3 |
H9 |
112.059 |
|
C5 |
C6 |
H12 |
109.868 |
|
C5 |
C6 |
H14 |
112.434 |
|
C6 |
C4 |
H8 |
109.717 |
|
C6 |
C4 |
H10 |
112.844 |
|
C6 |
C5 |
H11 |
111.615 |
|
C6 |
C5 |
H13 |
110.095 |
|
H7 |
C3 |
H9 |
108.696 |
|
H8 |
C4 |
H10 |
109.248 |
|
H11 |
C5 |
H13 |
108.575 |
|
H12 |
C6 |
H14 |
109.723 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.