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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 C5H9N (Butanenitrile, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 INChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5252 |
-0.2986 |
0.1180 |
|
1.5147 |
-0.3472 |
0.1200 |
| N2 |
-2.6098 |
-0.7017 |
-0.0861 |
|
2.5859 |
-0.7858 |
-0.0819 |
| C3 |
-0.0397 |
1.6574 |
-0.1488 |
|
0.0932 |
1.6547 |
-0.1548 |
| H4 |
-0.1679 |
1.7036 |
-1.2490 |
|
0.2234 |
1.6927 |
-1.2551 |
| H5 |
-0.8087 |
2.3048 |
0.3144 |
|
0.8824 |
2.2787 |
0.3065 |
| H6 |
0.9554 |
2.0704 |
0.1051 |
|
-0.8882 |
2.1005 |
0.0970 |
| C7 |
2.3226 |
-0.4281 |
0.0813 |
|
-2.3352 |
-0.3526 |
0.0814 |
| H8 |
2.4755 |
-0.4129 |
1.1809 |
|
-2.4881 |
-0.3286 |
1.1808 |
| H9 |
3.0123 |
-1.1859 |
-0.3401 |
|
-3.0488 |
-1.0893 |
-0.3377 |
| H10 |
2.6370 |
0.5581 |
-0.3155 |
|
-2.6175 |
0.6417 |
-0.3193 |
| C11 |
0.8730 |
-0.7638 |
-0.2760 |
|
-0.8970 |
-0.7363 |
-0.2738 |
| H12 |
0.7347 |
-0.7592 |
-1.3788 |
|
-0.7581 |
-0.7402 |
-1.3765 |
| H13 |
0.6340 |
-1.7937 |
0.0614 |
|
-0.6915 |
-1.7721 |
0.0676 |
| C14 |
-0.1624 |
0.2047 |
0.3533 |
|
0.1687 |
0.2006 |
0.3526 |
| H15 |
-0.0140 |
0.1972 |
1.4578 |
|
0.0196 |
0.2020 |
1.4570 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.1750 |
2.4706 |
2.7784 |
2.7074 |
3.4301 |
3.8501 |
4.1411 |
4.6460 |
4.2715 |
2.4744 |
2.7495 |
2.6269 |
1.4717 |
2.0795 |
| N2 |
1.1750 |
| 3.4893 |
3.6195 |
3.5276 |
4.5202 |
4.9428 |
5.2487 |
5.6486 |
5.4009 |
3.4885 |
3.5861 |
3.4258 |
2.6466 |
3.1511 |
| C3 |
2.4706 |
3.4893 |
|
1.1086 |
1.1068 |
1.1069 |
3.1595 |
3.5186 |
4.1756 |
2.8985 |
2.5907 |
2.8201 |
3.5226 |
1.5420 |
2.1712 |
| H4 |
2.7784 |
3.6195 |
1.1086 |
| 1.7934 |
1.7973 |
3.5378 |
4.1679 |
4.3919 |
3.1703 |
2.8493 |
2.6262 |
3.8199 |
2.1941 |
3.1015 |
| H5 |
2.7074 |
3.5276 |
1.1068 |
1.7934 |
| 1.7919 |
4.1627 |
4.3501 |
5.2166 |
3.9142 |
3.5487 |
3.8259 |
4.3524 |
2.1977 |
2.5261 |
| H6 |
3.4301 |
4.5202 |
1.1069 |
1.7973 |
1.7919 |
| 2.8481 |
3.1040 |
3.8771 |
2.3004 |
2.8609 |
3.2027 |
3.8777 |
2.1891 |
2.5056 |
| C7 |
3.8501 |
4.9428 |
3.1595 |
3.5378 |
4.1627 |
2.8481 |
|
1.1103 |
1.1079 |
1.1086 |
1.5303 |
2.1824 |
2.1718 |
2.5786 |
2.7830 |
| H8 |
4.1411 |
5.2487 |
3.5186 |
4.1679 |
4.3501 |
3.1040 |
1.1103 |
| 1.7886 |
1.7912 |
2.1940 |
3.1148 |
2.5595 |
2.8328 |
2.5781 |
| H9 |
4.6460 |
5.6486 |
4.1756 |
4.3919 |
5.2166 |
3.8771 |
1.1079 |
1.7886 |
| 1.7841 |
2.1815 |
2.5393 |
2.4874 |
3.5345 |
3.7820 |
| H10 |
4.2715 |
5.4009 |
2.8985 |
3.1703 |
3.9142 |
2.3004 |
1.1086 |
1.7912 |
1.7841 |
| 2.2048 |
2.5465 |
3.1122 |
2.8998 |
3.2098 |
| C11 |
2.4744 |
3.4885 |
2.5907 |
2.8493 |
3.5487 |
2.8609 |
1.5303 |
2.1940 |
2.1815 |
2.2048 |
|
1.1114 |
1.1098 |
1.5511 |
2.1717 |
| H12 |
2.7495 |
3.5861 |
2.8201 |
2.6262 |
3.8259 |
3.2027 |
2.1824 |
3.1148 |
2.5393 |
2.5465 |
1.1114 |
| 1.7761 |
2.1758 |
3.0857 |
| H13 |
2.6269 |
3.4258 |
3.5226 |
3.8199 |
4.3524 |
3.8777 |
2.1718 |
2.5595 |
2.4874 |
3.1122 |
1.1098 |
1.7761 |
| 2.1709 |
2.5166 |
| C14 |
1.4717 |
2.6466 |
1.5420 |
2.1941 |
2.1977 |
2.1891 |
2.5786 |
2.8328 |
3.5345 |
2.8998 |
1.5511 |
2.1758 |
2.1709 |
|
1.1144 |
| H15 |
2.0795 |
3.1511 |
2.1712 |
3.1015 |
2.5261 |
2.5056 |
2.7830 |
2.5781 |
3.7820 |
3.2098 |
2.1717 |
3.0857 |
2.5166 |
1.1144 |
|
Maximum atom distance is 5.6486Å
between atoms N2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C3 |
110.110 |
|
C1 |
C14 |
C11 |
109.861 |
|
N2 |
C1 |
C14 |
179.191 |
|
C3 |
C14 |
C11 |
113.769 |
|
C7 |
C11 |
C14 |
113.616 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
106.227 |
|
C3 |
C14 |
H15 |
108.566 |
|
H4 |
C3 |
H5 |
108.095 |
|
H4 |
C3 |
H6 |
108.427 |
|
H4 |
C3 |
C14 |
110.679 |
|
H5 |
C3 |
H6 |
108.084 |
|
H5 |
C3 |
C14 |
111.072 |
|
H6 |
C3 |
C14 |
110.386 |
|
C7 |
C11 |
H12 |
110.402 |
|
C7 |
C11 |
H13 |
109.672 |
|
H8 |
C7 |
H9 |
107.471 |
|
H8 |
C7 |
H10 |
107.658 |
|
H8 |
C7 |
C11 |
111.388 |
|
H9 |
C7 |
H10 |
107.203 |
|
H9 |
C7 |
C11 |
110.538 |
|
H10 |
C7 |
C11 |
112.354 |
|
C11 |
C14 |
H15 |
108.000 |
|
H12 |
C11 |
H13 |
106.184 |
|
H12 |
C11 |
C14 |
108.476 |
|
H13 |
C11 |
C14 |
108.199 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.