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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/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3544 |
1.2681 |
-0.0212 |
|
1.3544 |
1.2680 |
0.0261 |
| H2 |
0.8477 |
2.1656 |
-0.3582 |
|
0.8595 |
2.1659 |
-0.3269 |
| H3 |
1.4191 |
1.3017 |
1.0582 |
|
1.3825 |
1.3004 |
1.1071 |
| H4 |
2.3580 |
1.2747 |
-0.4303 |
|
2.3713 |
1.2750 |
-0.3487 |
| C5 |
1.3548 |
-1.2678 |
-0.0243 |
|
1.3547 |
-1.2679 |
0.0203 |
| H6 |
0.8483 |
-2.1645 |
-0.3635 |
|
0.8600 |
-2.1642 |
-0.3369 |
| H7 |
1.4195 |
-1.3040 |
1.0550 |
|
1.3828 |
-1.3053 |
1.1011 |
| C8 |
0.6092 |
0.0006 |
-0.4664 |
|
0.6247 |
0.0011 |
-0.4454 |
| H9 |
0.5355 |
0.0019 |
-1.5498 |
|
0.5878 |
0.0036 |
-1.5308 |
| N10 |
-1.8218 |
0.0012 |
-0.7494 |
|
-1.7953 |
0.0022 |
-0.8108 |
| H11 |
-2.7479 |
0.0007 |
-0.3920 |
|
-2.7330 |
0.0014 |
-0.4850 |
| H12 |
-1.6915 |
0.0027 |
-1.7302 |
|
-1.6318 |
0.0048 |
-1.7866 |
| C13 |
-0.7879 |
-0.0003 |
0.1245 |
|
-0.7917 |
-0.0003 |
0.0977 |
| O14 |
-0.9722 |
-0.0022 |
1.3394 |
|
-1.0171 |
-0.0036 |
1.3056 |
| H15 |
2.3583 |
-1.2731 |
-0.4335 |
|
2.3716 |
-1.2729 |
-0.3546 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
H15 |
| C1 |
|
1.0843 |
1.0818 |
1.0838 |
2.5359 |
3.4866 |
2.7889 |
1.5362 |
2.1472 |
3.4962 |
4.3096 |
3.7147 |
2.4940 |
2.9796 |
2.7633 |
| H2 |
1.0843 |
| 1.7547 |
1.7549 |
3.4866 |
4.3301 |
3.7897 |
2.1807 |
2.4897 |
3.4589 |
4.1971 |
3.6066 |
2.7567 |
3.3005 |
3.7566 |
| H3 |
1.0818 |
1.7547 |
| 1.7601 |
2.7889 |
3.7897 |
2.6057 |
2.1617 |
3.0450 |
3.9322 |
4.5999 |
4.3747 |
2.7273 |
2.7382 |
3.1204 |
| H4 |
1.0838 |
1.7549 |
1.7601 |
| 2.7633 |
3.7566 |
3.1204 |
2.1640 |
2.4889 |
4.3811 |
5.2625 |
4.4391 |
3.4395 |
3.9816 |
2.5479 |
| C5 |
2.5359 |
3.4866 |
2.7889 |
2.7633 |
|
1.0843 |
1.0818 |
1.5362 |
2.1472 |
3.4966 |
4.3100 |
3.7154 |
2.4940 |
2.9793 |
1.0838 |
| H6 |
3.4866 |
4.3301 |
3.7897 |
3.7566 |
1.0843 |
| 1.7547 |
2.1807 |
2.4897 |
3.4595 |
4.1978 |
3.6077 |
2.7567 |
3.3000 |
1.7549 |
| H7 |
2.7889 |
3.7897 |
2.6057 |
3.1204 |
1.0818 |
1.7547 |
| 2.1617 |
3.0450 |
3.9325 |
4.6003 |
4.3752 |
2.7273 |
2.7378 |
1.7601 |
| C8 |
1.5362 |
2.1807 |
2.1617 |
2.1640 |
1.5362 |
2.1807 |
2.1617 |
|
1.0860 |
2.4474 |
3.3579 |
2.6250 |
1.5170 |
2.4003 |
2.1640 |
| H9 |
2.1472 |
2.4897 |
3.0450 |
2.4889 |
2.1472 |
2.4897 |
3.0450 |
1.0860 |
| 2.4895 |
3.4815 |
2.2343 |
2.1342 |
3.2590 |
2.4889 |
| N10 |
3.4962 |
3.4589 |
3.9322 |
4.3811 |
3.4966 |
3.4595 |
3.9325 |
2.4474 |
2.4895 |
|
0.9927 |
0.9894 |
1.3537 |
2.2549 |
4.3814 |
| H11 |
4.3096 |
4.1971 |
4.5999 |
5.2625 |
4.3100 |
4.1978 |
4.6003 |
3.3579 |
3.4815 |
0.9927 |
| 1.7049 |
2.0268 |
2.4800 |
5.2629 |
| H12 |
3.7147 |
3.6066 |
4.3747 |
4.4391 |
3.7154 |
3.6077 |
4.3752 |
2.6250 |
2.2343 |
0.9894 |
1.7049 |
| 2.0630 |
3.1527 |
4.4396 |
| C13 |
2.4940 |
2.7567 |
2.7273 |
3.4395 |
2.4940 |
2.7567 |
2.7273 |
1.5170 |
2.1342 |
1.3537 |
2.0268 |
2.0630 |
|
1.2288 |
3.4395 |
| O14 |
2.9796 |
3.3005 |
2.7382 |
3.9816 |
2.9793 |
3.3000 |
2.7378 |
2.4003 |
3.2590 |
2.2549 |
2.4800 |
3.1527 |
1.2288 |
| 3.9813 |
| H15 |
2.7633 |
3.7566 |
3.1204 |
2.5479 |
1.0838 |
1.7549 |
1.7601 |
2.1640 |
2.4889 |
4.3814 |
5.2629 |
4.4396 |
3.4395 |
3.9813 |
|
Maximum atom distance is 5.2629Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
C5 |
111.249 |
|
C1 |
C8 |
C13 |
109.536 |
|
C5 |
C8 |
C13 |
109.538 |
|
C8 |
C13 |
N10 |
116.871 |
|
C8 |
C13 |
O14 |
121.547 |
|
N10 |
C13 |
O14 |
121.582 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
H9 |
108.725 |
|
H2 |
C1 |
H3 |
108.200 |
|
H2 |
C1 |
H4 |
108.080 |
|
H2 |
C1 |
C8 |
111.478 |
|
H3 |
C1 |
H4 |
108.728 |
|
H3 |
C1 |
C8 |
110.105 |
|
H4 |
C1 |
C8 |
110.171 |
|
C5 |
C8 |
H9 |
108.724 |
|
H6 |
C5 |
H7 |
108.199 |
|
H6 |
C5 |
C8 |
111.477 |
|
H6 |
C5 |
H15 |
108.080 |
|
H7 |
C5 |
C8 |
110.104 |
|
H7 |
C5 |
H15 |
108.729 |
|
C8 |
C5 |
H15 |
110.172 |
|
H9 |
C8 |
C13 |
109.030 |
|
H11 |
N10 |
H12 |
118.668 |
|
H11 |
N10 |
C13 |
118.691 |
|
H12 |
N10 |
C13 |
122.641 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.