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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 C4H9NO (Propanamide, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) INChIKey=WFKAJVHLWXSISD-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3039 |
1.2732 |
0.2885 |
|
1.3119 |
1.2035 |
0.4847 |
| H2 |
0.7449 |
2.2034 |
0.1777 |
|
0.7697 |
2.1500 |
0.4760 |
| H3 |
1.3909 |
1.0528 |
1.3509 |
|
1.3628 |
0.8498 |
1.5128 |
| H4 |
2.3033 |
1.4297 |
-0.1185 |
|
2.3256 |
1.3921 |
0.1299 |
| C5 |
1.4029 |
-1.1905 |
-0.3098 |
|
1.3951 |
-1.1668 |
-0.4166 |
| H6 |
0.9161 |
-2.0046 |
-0.8481 |
|
0.9139 |
-1.8980 |
-1.0673 |
| H7 |
1.4873 |
-1.4785 |
0.7361 |
|
1.4429 |
-1.5855 |
0.5866 |
| C8 |
0.6134 |
0.1151 |
-0.4422 |
|
0.6284 |
0.1589 |
-0.4061 |
| H9 |
0.5367 |
0.3704 |
-1.5014 |
|
0.5883 |
0.5466 |
-1.4264 |
| N10 |
-1.8153 |
0.2292 |
-0.7134 |
|
-1.7889 |
0.3493 |
-0.7313 |
| H11 |
-2.7469 |
0.1368 |
-0.3747 |
|
-2.7317 |
0.2316 |
-0.4342 |
| H12 |
-1.6667 |
0.5388 |
-1.6442 |
|
-1.6071 |
0.7708 |
-1.6109 |
| C13 |
-0.7895 |
-0.0687 |
0.1226 |
|
-0.7938 |
-0.0696 |
0.0899 |
| O14 |
-0.9809 |
-0.4454 |
1.2478 |
|
-1.0253 |
-0.5813 |
1.1526 |
| H15 |
2.4050 |
-1.0646 |
-0.7211 |
|
2.4111 |
-1.0081 |
-0.7794 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
H15 |
| C1 |
|
1.0909 |
1.0885 |
1.0904 |
2.5372 |
3.4909 |
2.7939 |
1.5336 |
2.1464 |
3.4385 |
4.2591 |
3.6193 |
2.4921 |
3.0157 |
2.7744 |
| H2 |
1.0909 |
| 1.7656 |
1.7649 |
3.4913 |
4.3347 |
3.7973 |
2.1824 |
2.4946 |
3.3536 |
4.0950 |
3.4506 |
2.7423 |
3.3376 |
3.7741 |
| H3 |
1.0885 |
1.7656 |
| 1.7702 |
2.7911 |
3.7960 |
2.6067 |
2.1678 |
3.0546 |
3.9012 |
4.5758 |
4.3109 |
2.7424 |
2.8073 |
3.1313 |
| H4 |
1.0904 |
1.7649 |
1.7702 |
| 2.7772 |
3.7751 |
3.1391 |
2.1653 |
2.4809 |
4.3310 |
5.2193 |
4.3454 |
3.4451 |
4.0210 |
2.5681 |
| C5 |
2.5372 |
3.4913 |
2.7911 |
2.7772 |
|
1.0907 |
1.0880 |
1.5315 |
2.1463 |
3.5405 |
4.3573 |
3.7674 |
2.5003 |
2.9434 |
1.0905 |
| H6 |
3.4909 |
4.3347 |
3.7960 |
3.7751 |
1.0907 |
| 1.7643 |
2.1794 |
2.4922 |
3.5311 |
4.2693 |
3.7113 |
2.7566 |
3.2284 |
1.7654 |
| H7 |
2.7939 |
3.7973 |
2.6067 |
3.1391 |
1.0880 |
1.7643 |
| 2.1660 |
3.0542 |
3.9905 |
4.6660 |
4.4366 |
2.7473 |
2.7241 |
1.7711 |
| C8 |
1.5336 |
2.1824 |
2.1678 |
2.1653 |
1.5315 |
2.1794 |
2.1660 |
|
1.0922 |
2.4465 |
3.3610 |
2.6121 |
1.5235 |
2.3900 |
2.1632 |
| H9 |
2.1464 |
2.4946 |
3.0546 |
2.4809 |
2.1463 |
2.4922 |
3.0542 |
1.0922 |
| 2.4846 |
3.4794 |
2.2145 |
2.1422 |
3.2445 |
2.4816 |
| N10 |
3.4385 |
3.3536 |
3.9012 |
4.3310 |
3.5405 |
3.5311 |
3.9905 |
2.4465 |
2.4846 |
|
0.9955 |
0.9922 |
1.3565 |
2.2356 |
4.4142 |
| H11 |
4.2591 |
4.0950 |
4.5758 |
5.2193 |
4.3573 |
4.2693 |
4.6660 |
3.3610 |
3.4794 |
0.9955 |
| 1.7146 |
2.0300 |
2.4679 |
5.3014 |
| H12 |
3.6193 |
3.4506 |
4.3109 |
4.3454 |
3.7674 |
3.7113 |
4.4366 |
2.6121 |
2.2145 |
0.9922 |
1.7146 |
| 2.0641 |
3.1310 |
4.4723 |
| C13 |
2.4921 |
2.7423 |
2.7424 |
3.4451 |
2.5003 |
2.7566 |
2.7473 |
1.5235 |
2.1422 |
1.3565 |
2.0300 |
2.0641 |
|
1.2019 |
3.4508 |
| O14 |
3.0157 |
3.3376 |
2.8073 |
4.0210 |
2.9434 |
3.2284 |
2.7241 |
2.3900 |
3.2445 |
2.2356 |
2.4679 |
3.1310 |
1.2019 |
| 3.9653 |
| H15 |
2.7744 |
3.7741 |
3.1313 |
2.5681 |
1.0905 |
1.7654 |
1.7711 |
2.1632 |
2.4816 |
4.4142 |
5.3014 |
4.4723 |
3.4508 |
3.9653 |
|
Maximum atom distance is 5.3014Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
C5 |
111.744 |
|
C1 |
C8 |
C13 |
109.214 |
|
C5 |
C8 |
C13 |
109.861 |
|
C8 |
C13 |
N10 |
116.193 |
|
C8 |
C13 |
O14 |
122.110 |
|
N10 |
C13 |
O14 |
121.695 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
H9 |
108.492 |
|
H2 |
C1 |
H3 |
108.219 |
|
H2 |
C1 |
H4 |
108.025 |
|
H2 |
C1 |
C8 |
111.398 |
|
H3 |
C1 |
H4 |
108.668 |
|
H3 |
C1 |
C8 |
110.374 |
|
H4 |
C1 |
C8 |
110.072 |
|
C5 |
C8 |
H9 |
108.621 |
|
H6 |
C5 |
H7 |
108.150 |
|
H6 |
C5 |
C8 |
111.320 |
|
H6 |
C5 |
H15 |
108.065 |
|
H7 |
C5 |
C8 |
110.413 |
|
H7 |
C5 |
H15 |
108.773 |
|
C8 |
C5 |
H15 |
110.040 |
|
H9 |
C8 |
C13 |
108.853 |
|
H11 |
N10 |
H12 |
119.228 |
|
H11 |
N10 |
C13 |
118.531 |
|
H12 |
N10 |
C13 |
122.240 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.