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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.
picture of Propanamide, 2-methyl-
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.