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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
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 |
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Maximum atom distance is 5.5917Å
between atoms N2 and H9.
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.