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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 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
MP2=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0753 |
-1.0879 |
-0.0865 |
|
-0.0717 |
-1.0885 |
-0.0809 |
| C2 |
0.8938 |
0.0005 |
-0.0077 |
|
-0.8938 |
-0.0024 |
-0.0091 |
| C3 |
-0.0105 |
1.2049 |
0.1590 |
|
0.0064 |
1.2057 |
0.1527 |
| C4 |
-1.3887 |
0.6852 |
-0.2195 |
|
1.3869 |
0.6885 |
-0.2210 |
| C5 |
-1.3183 |
-0.7947 |
0.1539 |
|
1.3206 |
-0.7897 |
0.1600 |
| O6 |
2.1068 |
-0.0117 |
-0.0455 |
|
-2.1066 |
-0.0187 |
-0.0487 |
| H7 |
0.4695 |
-2.0097 |
-0.0300 |
|
-0.4631 |
-2.0113 |
-0.0202 |
| H8 |
0.0356 |
1.4983 |
1.2055 |
|
-0.0422 |
1.5044 |
1.1976 |
| H9 |
0.3435 |
2.0349 |
-0.4377 |
|
-0.3493 |
2.0315 |
-0.4489 |
| H10 |
-2.2053 |
1.1968 |
0.2743 |
|
2.2011 |
1.2052 |
0.2714 |
| H11 |
-1.5282 |
0.7693 |
-1.2924 |
|
1.5277 |
0.7674 |
-1.2941 |
| H12 |
-1.5887 |
-0.9478 |
1.1987 |
|
1.5898 |
-0.9364 |
1.2060 |
| H13 |
-1.9657 |
-1.4082 |
-0.4620 |
|
1.9708 |
-1.4044 |
-0.4517 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.3641 |
2.3074 |
2.3032 |
1.4442 |
2.2993 |
1.0042 |
2.8912 |
3.1539 |
3.2482 |
2.7340 |
2.1072 |
2.0998 |
| C2 |
1.3641 |
|
1.5152 |
2.3924 |
2.3562 |
1.2136 |
2.0546 |
2.1099 |
2.1509 |
3.3339 |
2.8474 |
2.9184 |
3.2199 |
| C3 |
2.3074 |
1.5152 |
|
1.5208 |
2.3893 |
2.4504 |
3.2557 |
1.0879 |
1.0818 |
2.1979 |
2.1447 |
2.8645 |
3.3222 |
| C4 |
2.3032 |
2.3924 |
1.5208 |
|
1.5280 |
3.5685 |
3.2790 |
2.1727 |
2.2068 |
1.0828 |
1.0852 |
2.1721 |
2.1850 |
| C5 |
1.4442 |
2.3562 |
2.3893 |
1.5280 |
| 3.5191 |
2.1694 |
2.8630 |
3.3344 |
2.1835 |
2.1406 |
1.0900 |
1.0839 |
| O6 |
2.2993 |
1.2136 |
2.4504 |
3.5685 |
3.5191 |
| 2.5832 |
2.8522 |
2.7298 |
4.4896 |
3.9215 |
4.0100 |
4.3253 |
| H7 |
1.0042 |
2.0546 |
3.2557 |
3.2790 |
2.1694 |
2.5832 |
| 3.7445 |
4.0671 |
4.1868 |
3.6480 |
2.6217 |
2.5454 |
| H8 |
2.8912 |
2.1099 |
1.0879 |
2.1727 |
2.8630 |
2.8522 |
3.7445 |
| 1.7559 |
2.4453 |
3.0359 |
2.9362 |
3.9030 |
| H9 |
3.1539 |
2.1509 |
1.0818 |
2.2068 |
3.3344 |
2.7298 |
4.0671 |
1.7559 |
| 2.7759 |
2.4157 |
3.9125 |
4.1458 |
| H10 |
3.2482 |
3.3339 |
2.1979 |
1.0828 |
2.1835 |
4.4896 |
4.1868 |
2.4453 |
2.7759 |
| 1.7595 |
2.4153 |
2.7177 |
| H11 |
2.7340 |
2.8474 |
2.1447 |
1.0852 |
2.1406 |
3.9215 |
3.6480 |
3.0359 |
2.4157 |
1.7595 |
| 3.0262 |
2.3712 |
| H12 |
2.1072 |
2.9184 |
2.8645 |
2.1721 |
1.0900 |
4.0100 |
2.6217 |
2.9362 |
3.9125 |
2.4153 |
3.0262 |
| 1.7641 |
| H13 |
2.0998 |
3.2199 |
3.3222 |
2.1850 |
1.0839 |
4.3253 |
2.5454 |
3.9030 |
4.1458 |
2.7177 |
2.3712 |
1.7641 |
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Maximum atom distance is 4.4896Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
106.407 |
|
N1 |
C2 |
O6 |
126.147 |
|
N1 |
C5 |
C4 |
101.559 |
|
C2 |
N1 |
C5 |
114.044 |
|
C2 |
C3 |
C4 |
103.997 |
|
C3 |
C2 |
O6 |
127.438 |
|
C3 |
C4 |
C5 |
103.202 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H12 |
111.742 |
|
N1 |
C5 |
H13 |
111.525 |
|
C2 |
N1 |
H7 |
119.580 |
|
C2 |
C3 |
H8 |
107.153 |
|
C2 |
C3 |
H9 |
110.726 |
|
C3 |
C4 |
H10 |
114.112 |
|
C3 |
C4 |
H11 |
109.638 |
|
C4 |
C3 |
H8 |
111.711 |
|
C4 |
C3 |
H9 |
114.926 |
|
C4 |
C5 |
H12 |
111.026 |
|
C4 |
C5 |
H13 |
112.446 |
|
C5 |
N1 |
H7 |
123.763 |
|
C5 |
C4 |
H10 |
112.392 |
|
C5 |
C4 |
H11 |
108.821 |
|
H8 |
C3 |
H9 |
108.049 |
|
H10 |
C4 |
H11 |
108.501 |
|
H12 |
C5 |
H13 |
108.483 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.