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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
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0832 |
-1.0898 |
-0.0726 |
|
-0.0787 |
-1.0904 |
-0.0696 |
| C2 |
0.9016 |
0.0006 |
-0.0072 |
|
-0.9016 |
-0.0030 |
-0.0089 |
| C3 |
-0.0076 |
1.2140 |
0.1442 |
|
0.0024 |
1.2144 |
0.1407 |
| C4 |
-1.4019 |
0.6902 |
-0.1954 |
|
1.3995 |
0.6953 |
-0.1947 |
| C5 |
-1.3204 |
-0.8081 |
0.1352 |
|
1.3234 |
-0.8024 |
0.1400 |
| O6 |
2.1093 |
-0.0125 |
-0.0437 |
|
-2.1091 |
-0.0211 |
-0.0476 |
| H7 |
0.4777 |
-2.0145 |
-0.0354 |
|
-0.4695 |
-2.0165 |
-0.0305 |
| H8 |
0.0667 |
1.5498 |
1.1832 |
|
-0.0751 |
1.5529 |
1.1786 |
| H9 |
0.3391 |
2.0294 |
-0.4888 |
|
-0.3464 |
2.0266 |
-0.4953 |
| H10 |
-2.2039 |
1.1883 |
0.3490 |
|
2.1985 |
1.1982 |
0.3497 |
| H11 |
-1.5935 |
0.8136 |
-1.2634 |
|
1.5926 |
0.8164 |
-1.2627 |
| H12 |
-1.6223 |
-1.0056 |
1.1719 |
|
1.6241 |
-0.9957 |
1.1778 |
| H13 |
-1.9510 |
-1.4128 |
-0.5198 |
|
1.9576 |
-1.4065 |
-0.5120 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.3649 |
2.3157 |
2.3215 |
1.4466 |
2.2949 |
1.0060 |
2.9231 |
3.1572 |
3.2556 |
2.8022 |
2.1129 |
2.1076 |
| C2 |
1.3649 |
|
1.5237 |
2.4118 |
2.3689 |
1.2083 |
2.0594 |
2.1246 |
2.1596 |
3.3439 |
2.9094 |
2.9619 |
3.2245 |
| C3 |
2.3157 |
1.5237 |
|
1.5276 |
2.4109 |
2.4537 |
3.2696 |
1.0945 |
1.0889 |
2.2060 |
2.1580 |
2.9308 |
3.3343 |
| C4 |
2.3215 |
2.4118 |
1.5276 |
|
1.5365 |
3.5840 |
3.2975 |
2.1899 |
2.2160 |
1.0898 |
1.0921 |
2.1894 |
2.1976 |
| C5 |
1.4466 |
2.3689 |
2.4109 |
1.5365 |
| 3.5253 |
2.1721 |
2.9294 |
3.3458 |
2.1936 |
2.1588 |
1.0976 |
1.0919 |
| O6 |
2.2949 |
1.2083 |
2.4537 |
3.5840 |
3.5253 |
| 2.5826 |
2.8493 |
2.7387 |
4.4944 |
3.9851 |
4.0483 |
4.3212 |
| H7 |
1.0060 |
2.0594 |
3.2696 |
3.2975 |
2.1721 |
2.5826 |
| 3.7892 |
4.0715 |
4.1948 |
3.7143 |
2.6240 |
2.5485 |
| H8 |
2.9231 |
2.1246 |
1.0945 |
2.1899 |
2.9294 |
2.8493 |
3.7892 |
| 1.7606 |
2.4458 |
3.0470 |
3.0631 |
3.9684 |
| H9 |
3.1572 |
2.1596 |
1.0889 |
2.2160 |
3.3458 |
2.7387 |
4.0715 |
1.7606 |
| 2.8065 |
2.4111 |
3.9769 |
4.1345 |
| H10 |
3.2556 |
3.3439 |
2.2060 |
1.0898 |
2.1936 |
4.4944 |
4.1948 |
2.4458 |
2.8065 |
| 1.7643 |
2.4142 |
2.7540 |
| H11 |
2.8022 |
2.9094 |
2.1580 |
1.0921 |
2.1588 |
3.9851 |
3.7143 |
3.0470 |
2.4111 |
1.7643 |
| 3.0398 |
2.3744 |
| H12 |
2.1129 |
2.9619 |
2.9308 |
2.1894 |
1.0976 |
4.0483 |
2.6240 |
3.0631 |
3.9769 |
2.4142 |
3.0398 |
| 1.7707 |
| H13 |
2.1076 |
3.2245 |
3.3343 |
2.1976 |
1.0919 |
4.3212 |
2.5485 |
3.9684 |
4.1345 |
2.7540 |
2.3744 |
1.7707 |
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Maximum atom distance is 4.4944Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
106.451 |
|
N1 |
C2 |
O6 |
126.095 |
|
N1 |
C5 |
C4 |
102.149 |
|
C2 |
N1 |
C5 |
114.788 |
|
C2 |
C3 |
C4 |
104.448 |
|
C3 |
C2 |
O6 |
127.446 |
|
C3 |
C4 |
C5 |
103.775 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H12 |
111.559 |
|
N1 |
C5 |
H13 |
111.485 |
|
C2 |
N1 |
H7 |
119.830 |
|
C2 |
C3 |
H8 |
107.349 |
|
C2 |
C3 |
H9 |
110.400 |
|
C3 |
C4 |
H10 |
113.828 |
|
C3 |
C4 |
H11 |
109.806 |
|
C4 |
C3 |
H8 |
112.216 |
|
C4 |
C3 |
H9 |
114.716 |
|
C4 |
C5 |
H12 |
111.351 |
|
C4 |
C5 |
H13 |
112.360 |
|
C5 |
N1 |
H7 |
123.656 |
|
C5 |
C4 |
H10 |
112.161 |
|
C5 |
C4 |
H11 |
109.260 |
|
H8 |
C3 |
H9 |
107.487 |
|
H10 |
C4 |
H11 |
107.923 |
|
H12 |
C5 |
H13 |
107.942 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.