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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H7NO (2-Pyrrolidinone)
1A C1
1910171554
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) INChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0830 |
-1.0881 |
-0.0830 |
|
-0.0788 |
-1.0886 |
-0.0799 |
| C2 |
0.8969 |
-0.0001 |
-0.0079 |
|
-0.8968 |
-0.0035 |
-0.0094 |
| C3 |
-0.0053 |
1.2116 |
0.1458 |
|
0.0006 |
1.2121 |
0.1423 |
| C4 |
-1.3988 |
0.6882 |
-0.1995 |
|
1.3966 |
0.6928 |
-0.1993 |
| C5 |
-1.3186 |
-0.8054 |
0.1421 |
|
1.3214 |
-0.8001 |
0.1466 |
| O6 |
2.1041 |
-0.0124 |
-0.0413 |
|
-2.1040 |
-0.0203 |
-0.0447 |
| H7 |
0.4804 |
-2.0072 |
-0.0244 |
|
-0.4729 |
-2.0090 |
-0.0192 |
| H8 |
0.0613 |
1.5428 |
1.1824 |
|
-0.0689 |
1.5460 |
1.1778 |
| H9 |
0.3405 |
2.0270 |
-0.4817 |
|
-0.3472 |
2.0243 |
-0.4882 |
| H10 |
-2.1980 |
1.1913 |
0.3374 |
|
2.1930 |
1.2004 |
0.3374 |
| H11 |
-1.5854 |
0.8044 |
-1.2651 |
|
1.5845 |
0.8065 |
-1.2649 |
| H12 |
-1.6063 |
-0.9941 |
1.1789 |
|
1.6080 |
-0.9846 |
1.1844 |
| H13 |
-1.9513 |
-1.4143 |
-0.4990 |
|
1.9574 |
-1.4085 |
-0.4917 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.3608 |
2.3127 |
2.3161 |
1.4474 |
2.2900 |
1.0030 |
2.9194 |
3.1510 |
3.2519 |
2.7861 |
2.1106 |
2.1019 |
| C2 |
1.3608 |
|
1.5185 |
2.4043 |
2.3621 |
1.2078 |
2.0499 |
2.1203 |
2.1548 |
3.3342 |
2.8964 |
2.9431 |
3.2177 |
| C3 |
2.3127 |
1.5185 |
|
1.5281 |
2.4070 |
2.4460 |
3.2597 |
1.0902 |
1.0854 |
2.2012 |
2.1571 |
2.9147 |
3.3314 |
| C4 |
2.3161 |
2.4043 |
1.5281 |
|
1.5343 |
3.5758 |
3.2905 |
2.1844 |
2.2129 |
1.0863 |
1.0880 |
2.1848 |
2.1945 |
| C5 |
1.4474 |
2.3621 |
2.4070 |
1.5343 |
| 3.5182 |
2.1699 |
2.9155 |
3.3413 |
2.1905 |
2.1547 |
1.0923 |
1.0873 |
| O6 |
2.2900 |
1.2078 |
2.4460 |
3.5758 |
3.5182 |
| 2.5722 |
2.8442 |
2.7319 |
4.4834 |
3.9721 |
4.0274 |
4.3153 |
| H7 |
1.0030 |
2.0499 |
3.2597 |
3.2905 |
2.1699 |
2.5722 |
| 3.7728 |
4.0624 |
4.1874 |
3.7029 |
2.6131 |
2.5475 |
| H8 |
2.9194 |
2.1203 |
1.0902 |
2.1844 |
2.9155 |
2.8442 |
3.7728 |
| 1.7555 |
2.4376 |
3.0409 |
3.0358 |
3.9525 |
| H9 |
3.1510 |
2.1548 |
1.0854 |
2.2129 |
3.3413 |
2.7319 |
4.0624 |
1.7555 |
| 2.7952 |
2.4120 |
3.9591 |
4.1347 |
| H10 |
3.2519 |
3.3342 |
2.2012 |
1.0863 |
2.1905 |
4.4834 |
4.1874 |
2.4376 |
2.7952 |
| 1.7587 |
2.4154 |
2.7476 |
| H11 |
2.7861 |
2.8964 |
2.1571 |
1.0880 |
2.1547 |
3.9721 |
3.7029 |
3.0409 |
2.4120 |
1.7587 |
| 3.0345 |
2.3756 |
| H12 |
2.1106 |
2.9431 |
2.9147 |
2.1848 |
1.0923 |
4.0274 |
2.6131 |
3.0358 |
3.9591 |
2.4154 |
3.0345 |
| 1.7638 |
| H13 |
2.1019 |
3.2177 |
3.3314 |
2.1945 |
1.0873 |
4.3153 |
2.5475 |
3.9525 |
4.1347 |
2.7476 |
2.3756 |
1.7638 |
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Maximum atom distance is 4.4834Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
106.753 |
|
N1 |
C2 |
O6 |
126.030 |
|
N1 |
C5 |
C4 |
101.892 |
|
C2 |
N1 |
C5 |
114.487 |
|
C2 |
C3 |
C4 |
104.216 |
|
C3 |
C2 |
O6 |
127.210 |
|
C3 |
C4 |
C5 |
103.619 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H12 |
111.644 |
|
N1 |
C5 |
H13 |
111.251 |
|
C2 |
N1 |
H7 |
119.501 |
|
C2 |
C3 |
H8 |
107.601 |
|
C2 |
C3 |
H9 |
110.589 |
|
C3 |
C4 |
H10 |
113.617 |
|
C3 |
C4 |
H11 |
109.947 |
|
C4 |
C3 |
H8 |
111.998 |
|
C4 |
C3 |
H9 |
114.655 |
|
C4 |
C5 |
H12 |
111.450 |
|
C4 |
C5 |
H13 |
112.547 |
|
C5 |
N1 |
H7 |
123.605 |
|
C5 |
C4 |
H10 |
112.283 |
|
C5 |
C4 |
H11 |
109.327 |
|
H8 |
C3 |
H9 |
107.582 |
|
H10 |
C4 |
H11 |
107.967 |
|
H12 |
C5 |
H13 |
108.046 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.