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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
PBEPBE/cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0804 |
-1.0979 |
-0.0857 |
|
-0.0761 |
-1.0984 |
-0.0826 |
C2 |
0.9096 |
0.0053 |
-0.0083 |
|
-0.9096 |
0.0018 |
-0.0099 |
C3 |
-0.0152 |
1.2243 |
0.1471 |
|
0.0103 |
1.2248 |
0.1435 |
C4 |
-1.4130 |
0.6914 |
-0.2019 |
|
1.4107 |
0.6961 |
-0.2015 |
C5 |
-1.3279 |
-0.8137 |
0.1437 |
|
1.3308 |
-0.8082 |
0.1485 |
O6 |
2.1355 |
-0.0133 |
-0.0413 |
|
-2.1353 |
-0.0216 |
-0.0449 |
H7 |
0.4822 |
-2.0346 |
-0.0204 |
|
-0.4744 |
-2.0365 |
-0.0152 |
H8 |
0.0549 |
1.5598 |
1.2048 |
|
-0.0630 |
1.5631 |
1.2000 |
H9 |
0.3349 |
2.0613 |
-0.4851 |
|
-0.3419 |
2.0586 |
-0.4918 |
H10 |
-2.2380 |
1.1966 |
0.3355 |
|
2.2328 |
1.2061 |
0.3358 |
H11 |
-1.5971 |
0.8045 |
-1.2899 |
|
1.5963 |
0.8067 |
-1.2895 |
H12 |
-1.6228 |
-1.0048 |
1.2035 |
|
1.6245 |
-0.9950 |
1.2093 |
H13 |
-1.9820 |
-1.4349 |
-0.5021 |
|
1.9883 |
-1.4289 |
-0.4944 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
|
1.3822 |
2.3358 |
2.3335 |
1.4550 |
2.3241 |
1.0213 |
2.9545 |
3.1945 |
3.2889 |
2.8077 |
2.1382 |
2.1309 |
C2 |
1.3822 |
|
1.5381 |
2.4295 |
2.3876 |
1.2265 |
2.0842 |
2.1491 |
2.1875 |
3.3830 |
2.9265 |
2.9836 |
3.2679 |
C3 |
2.3358 |
1.5381 |
|
1.5361 |
2.4242 |
2.4885 |
3.3009 |
1.1118 |
1.1058 |
2.2309 |
2.1779 |
2.9444 |
3.3707 |
C4 |
2.3335 |
2.4295 |
1.5361 |
|
1.5466 |
3.6213 |
3.3250 |
2.2108 |
2.2388 |
1.1066 |
1.1092 |
2.2127 |
2.2215 |
C5 |
1.4550 |
2.3876 |
2.4242 |
1.5466 |
| 3.5595 |
2.1896 |
2.9448 |
3.3803 |
2.2150 |
2.1786 |
1.1165 |
1.1094 |
O6 |
2.3241 |
1.2265 |
2.4885 |
3.6213 |
3.5595 |
| 2.6114 |
2.8907 |
2.7827 |
4.5534 |
4.0199 |
4.0813 |
4.3803 |
H7 |
1.0213 |
2.0842 |
3.3009 |
3.3250 |
2.1896 |
2.6114 |
| 3.8214 |
4.1249 |
4.2387 |
3.7410 |
2.6438 |
2.5815 |
H8 |
2.9545 |
2.1491 |
1.1118 |
2.2108 |
2.9448 |
2.8907 |
3.8214 |
| 1.7848 |
2.4789 |
3.0859 |
3.0646 |
4.0038 |
H9 |
3.1945 |
2.1875 |
1.1058 |
2.2388 |
3.3803 |
2.7827 |
4.1249 |
1.7848 |
| 2.8357 |
2.4413 |
4.0106 |
4.1943 |
H10 |
3.2889 |
3.3830 |
2.2309 |
1.1066 |
2.2150 |
4.5534 |
4.2387 |
2.4789 |
2.8357 |
| 1.7906 |
2.4450 |
2.7734 |
H11 |
2.8077 |
2.9265 |
2.1779 |
1.1092 |
2.1786 |
4.0199 |
3.7410 |
3.0859 |
2.4413 |
1.7906 |
| 3.0808 |
2.4049 |
H12 |
2.1382 |
2.9836 |
2.9444 |
2.2127 |
1.1165 |
4.0813 |
2.6438 |
3.0646 |
4.0106 |
2.4450 |
3.0808 |
| 1.7954 |
H13 |
2.1309 |
3.2679 |
3.3707 |
2.2215 |
1.1094 |
4.3803 |
2.5815 |
4.0038 |
4.1943 |
2.7734 |
2.4049 |
1.7954 |
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Maximum atom distance is 4.5534Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
106.113 |
|
N1 |
C2 |
O6 |
125.874 |
N1 |
C5 |
C4 |
102.007 |
|
C2 |
N1 |
C5 |
114.581 |
C2 |
C3 |
C4 |
104.429 |
|
C3 |
C2 |
O6 |
128.006 |
C3 |
C4 |
C5 |
103.700 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C5 |
H12 |
111.832 |
|
N1 |
C5 |
H13 |
111.684 |
C2 |
N1 |
H7 |
119.500 |
|
C2 |
C3 |
H8 |
107.297 |
C2 |
C3 |
H9 |
110.597 |
|
C3 |
C4 |
H10 |
114.182 |
C3 |
C4 |
H11 |
109.785 |
|
C4 |
C3 |
H8 |
112.225 |
C4 |
C3 |
H9 |
114.888 |
|
C4 |
C5 |
H12 |
111.356 |
C4 |
C5 |
H13 |
112.481 |
|
C5 |
N1 |
H7 |
123.354 |
C5 |
C4 |
H10 |
112.131 |
|
C5 |
C4 |
H11 |
109.122 |
H8 |
C3 |
H9 |
107.188 |
|
H10 |
C4 |
H11 |
107.819 |
H12 |
C5 |
H13 |
107.524 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.