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Geometry for C5H9N (Butanenitrile, 2-methyl-) 1A C1

1910171554
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 INChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N

B1B95/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5181 -0.2907 0.1142   -1.5085 0.3376 0.1127
N2 -2.5856 -0.6801 -0.0898   -2.5635 0.7588 -0.0930
C3 -0.0249 1.6375 -0.1491   -0.0752 -1.6366 -0.1425
H4 -0.1327 1.6748 -1.2350   -0.1840 -1.6749 -1.2283
H5 -0.7870 2.2812 0.2914   -0.8567 -2.2548 0.3004
H6 0.9545 2.0371 0.1160   0.8914 -2.0649 0.1243
C7 2.2991 -0.4196 0.0745   2.3109 0.3491 0.0732
H8 2.4520 -0.3762 1.1565   2.4624 0.3053 1.1554
H9 2.9792 -1.1737 -0.3258   3.0139 1.0803 -0.3300
H10 2.5956 0.5438 -0.3451   2.5777 -0.6247 -0.3424
C11 0.8581 -0.7699 -0.2648   0.8813 0.7421 -0.2677
H12 0.7150 -0.7788 -1.3496   0.7386 0.7510 -1.3526
H13 0.6316 -1.7804 0.0850   0.6860 1.7605 0.0780
C14 -0.1625 0.1989 0.3571   -0.1686 -0.1924 0.3579
H15 -0.0188 0.1954 1.4443   -0.0249 -0.1890 1.4451
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.1545 2.4530 2.7573 2.6797 3.3959 3.8196 4.1056 4.6042 4.2226 2.4535 2.7143 2.6156 1.4616 2.0624
N2 1.1545 3.4543 3.5880 3.4856 4.4674 4.8944 5.1984 5.5917 5.3300 3.4493 3.5342 3.4047 2.6161 3.1159
C3 2.4530 3.4543 1.0919 1.0904 1.0904 3.1117 3.4489 4.1181 2.8464 2.5669 2.7977 3.4883 1.5313 2.1491
H4 2.7573 3.5880 1.0919 1.7680 1.7716 3.4663 4.0752 4.3157 3.0847 2.8106 2.5985 3.7769 2.1712 3.0628
H5 2.6797 3.4856 1.0904 1.7680 1.7672 4.1067 4.2780 5.1480 3.8556 3.5107 3.7832 4.3072 2.1750 2.5040
H6 3.3959 4.4674 1.0904 1.7716 1.7672 2.8009 3.0248 3.8215 2.2662 2.8343 3.1835 3.8312 2.1644 2.4705
C7 3.8196 4.8944 3.1117 3.4663 4.1067 2.8009 1.0936 1.0915 1.0919 1.5213 2.1602 2.1523 2.5538 2.7618
H8 4.1056 5.1984 3.4489 4.0752 4.2780 3.0248 1.0936 1.7639 1.7668 2.1716 3.0757 2.5365 2.7938 2.5523
H9 4.6042 5.5917 4.1181 4.3157 5.1480 3.8215 1.0915 1.7639 1.7599 2.1601 2.5161 2.4593 3.4958 3.7411
H10 4.2226 5.3300 2.8464 3.0847 3.8556 2.2662 1.0919 1.7668 1.7599 2.1798 2.5090 3.0732 2.8670 3.1872
C11 2.4535 3.4493 2.5669 2.8106 3.5107 2.8343 1.5213 2.1716 2.1601 2.1798 1.0943 1.0930 1.5385 2.1499
H12 2.7143 3.5342 2.7977 2.5985 3.7832 3.1835 2.1602 3.0757 2.5161 2.5090 1.0943 1.7517 2.1538 3.0486
H13 2.6156 3.4047 3.4883 3.7769 4.3072 3.8312 2.1523 2.5365 2.4593 3.0732 1.0930 1.7517 2.1499 2.4849
C14 1.4616 2.6161 1.5313 2.1712 2.1750 2.1644 2.5538 2.7938 3.4958 2.8670 1.5385 2.1538 2.1499 1.0967
H15 2.0624 3.1159 2.1491 3.0628 2.5040 2.4705 2.7618 2.5523 3.7411 3.1872 2.1499 3.0486 2.4849 1.0967
Maximum atom distance is 5.5917Å between atoms N2 and H9.
picture of Butanenitrile, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 C3 110.065 C1 C14 C11 109.702
N2 C1 C14 179.364 C3 C14 C11 113.475
C7 C11 C14 113.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 106.576 C3 C14 H15 108.597
H4 C3 H5 108.212 H4 C3 H6 108.537
H4 C3 C14 110.608 H5 C3 H6 108.252
H5 C3 C14 110.993 H6 C3 C14 110.158
C7 C11 H12 110.293 C7 C11 H13 109.742
H8 C7 H9 107.647 H8 C7 H10 107.884
H8 C7 C11 111.239 H9 C7 H10 107.423
H9 C7 C11 110.450 H10 C7 C11 112.010
C11 C14 H15 108.170 H12 C11 H13 106.418
H12 C11 C14 108.611 H13 C11 C14 108.380

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.