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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 CH3C(NH2)HCH2CH3 (2-Butanamine)
1A C1
1910171554
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3 INChIKey=BHRZNVHARXXAHW-UHFFFAOYSA-N
HSEh1PBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.6373 |
1.3785 |
-0.2368 |
|
-0.6124 |
1.3954 |
-0.2008 |
| H2 |
-0.1414 |
1.9617 |
0.0540 |
|
0.1762 |
1.9568 |
0.1059 |
| H3 |
1.4638 |
1.8178 |
0.1627 |
|
-1.4314 |
1.8387 |
0.2097 |
| C4 |
1.7537 |
-0.7594 |
-0.0088 |
|
-1.7669 |
-0.7275 |
-0.0301 |
| H5 |
1.8762 |
-0.8084 |
-1.0951 |
|
-1.8889 |
-0.7457 |
-1.1175 |
| H6 |
2.6463 |
-0.2847 |
0.4154 |
|
-2.6514 |
-0.2484 |
0.4059 |
| H7 |
1.6885 |
-1.7776 |
0.3874 |
|
-1.7203 |
-1.7569 |
0.3391 |
| C8 |
0.4891 |
0.0286 |
0.3271 |
|
-0.4889 |
0.0287 |
0.3274 |
| H9 |
0.3839 |
0.0422 |
1.4272 |
|
-0.3848 |
0.0113 |
1.4275 |
| C10 |
-0.7495 |
-0.6761 |
-0.2480 |
|
0.7377 |
-0.6825 |
-0.2653 |
| H11 |
-0.6309 |
-0.7334 |
-1.3359 |
|
0.6194 |
-0.7090 |
-1.3543 |
| H12 |
-0.7542 |
-1.7014 |
0.1401 |
|
0.7236 |
-1.7177 |
0.0956 |
| C13 |
-2.1003 |
-0.0237 |
0.0918 |
|
2.0994 |
-0.0635 |
0.0926 |
| H14 |
-2.9332 |
-0.6068 |
-0.3131 |
|
2.9223 |
-0.6505 |
-0.3270 |
| H15 |
-2.1813 |
0.9796 |
-0.3346 |
|
2.1988 |
0.9491 |
-0.3070 |
| H16 |
-2.2365 |
0.0445 |
1.1770 |
|
2.2356 |
-0.0265 |
1.1794 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
| N1 |
|
1.0155 |
1.0177 |
2.4225 |
2.6559 |
2.6884 |
3.3846 |
1.4704 |
2.1492 |
2.4788 |
2.6975 |
3.4006 |
3.0933 |
4.0860 |
2.8484 |
3.4695 |
| H2 |
1.0155 |
| 1.6154 |
3.3166 |
3.6145 |
3.5984 |
4.1764 |
2.0516 |
2.4179 |
2.7238 |
3.0717 |
3.7150 |
2.7893 |
3.8113 |
2.2971 |
3.0540 |
| H3 |
1.0177 |
1.6154 |
| 2.5991 |
2.9410 |
2.4254 |
3.6095 |
2.0441 |
2.4327 |
3.3596 |
3.6253 |
4.1599 |
4.0123 |
5.0437 |
3.7732 |
4.2268 |
| C4 |
2.4225 |
3.3166 |
2.5991 |
|
1.0943 |
1.0964 |
1.0946 |
1.5274 |
2.1403 |
2.5160 |
2.7292 |
2.6831 |
3.9248 |
4.6992 |
4.3144 |
4.2396 |
| H5 |
2.6559 |
3.6145 |
2.9410 |
1.0943 |
| 1.7746 |
1.7811 |
2.1558 |
3.0516 |
2.7621 |
2.5197 |
3.0400 |
4.2233 |
4.8766 |
4.4987 |
4.7754 |
| H6 |
2.6884 |
3.5984 |
2.4254 |
1.0964 |
1.7746 |
| 1.7740 |
2.1817 |
2.4998 |
3.4821 |
3.7428 |
3.6941 |
4.7647 |
5.6360 |
5.0464 |
4.9528 |
| H7 |
3.3846 |
4.1764 |
3.6095 |
1.0946 |
1.7811 |
1.7740 |
| 2.1691 |
2.4688 |
2.7498 |
3.0724 |
2.4563 |
4.1855 |
4.8188 |
4.8061 |
4.3988 |
| C8 |
1.4704 |
2.0516 |
2.0441 |
1.5274 |
2.1558 |
2.1817 |
2.1691 |
|
1.1051 |
1.5367 |
2.1449 |
2.1386 |
2.6005 |
3.5391 |
2.9109 |
2.8551 |
| H9 |
2.1492 |
2.4179 |
2.4327 |
2.1403 |
3.0516 |
2.4998 |
2.4688 |
1.1051 |
| 2.1463 |
3.0440 |
2.4478 |
2.8211 |
3.8017 |
3.2500 |
2.6323 |
| C10 |
2.4788 |
2.7238 |
3.3596 |
2.5160 |
2.7621 |
3.4821 |
2.7498 |
1.5367 |
2.1463 |
|
1.0958 |
1.0963 |
1.5380 |
2.1857 |
2.1906 |
2.1820 |
| H11 |
2.6975 |
3.0717 |
3.6253 |
2.7292 |
2.5197 |
3.7428 |
3.0724 |
2.1449 |
3.0440 |
1.0958 |
| 1.7693 |
2.1681 |
2.5224 |
2.5181 |
3.0818 |
| H12 |
3.4006 |
3.7150 |
4.1599 |
2.6831 |
3.0400 |
3.6941 |
2.4563 |
2.1386 |
2.4478 |
1.0963 |
1.7693 |
| 2.1515 |
2.4802 |
3.0740 |
2.5141 |
| C13 |
3.0933 |
2.7893 |
4.0123 |
3.9248 |
4.2233 |
4.7647 |
4.1855 |
2.6005 |
2.8211 |
1.5380 |
2.1681 |
2.1515 |
|
1.0944 |
1.0931 |
1.0959 |
| H14 |
4.0860 |
3.8113 |
5.0437 |
4.6992 |
4.8766 |
5.6360 |
4.8188 |
3.5391 |
3.8017 |
2.1857 |
2.5224 |
2.4802 |
1.0944 |
| 1.7557 |
1.7692 |
| H15 |
2.8484 |
2.2971 |
3.7732 |
4.3144 |
4.4987 |
5.0464 |
4.8061 |
2.9109 |
3.2500 |
2.1906 |
2.5181 |
3.0740 |
1.0931 |
1.7557 |
| 1.7783 |
| H16 |
3.4695 |
3.0540 |
4.2268 |
4.2396 |
4.7754 |
4.9528 |
4.3988 |
2.8551 |
2.6323 |
2.1820 |
3.0818 |
2.5141 |
1.0959 |
1.7692 |
1.7783 |
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Maximum atom distance is 5.6360Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C8 |
C4 |
107.804 |
|
N1 |
C8 |
C10 |
111.019 |
|
C4 |
C8 |
C10 |
110.393 |
|
C8 |
C10 |
C13 |
115.509 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C8 |
H9 |
112.342 |
|
H2 |
N1 |
H3 |
105.213 |
|
H2 |
N1 |
C8 |
109.883 |
|
H3 |
N1 |
C8 |
109.123 |
|
C4 |
C8 |
H9 |
107.698 |
|
H5 |
C4 |
H6 |
108.207 |
|
H5 |
C4 |
H7 |
108.919 |
|
H5 |
C4 |
C8 |
109.517 |
|
H6 |
C4 |
H7 |
108.135 |
|
H6 |
C4 |
C8 |
111.445 |
|
H7 |
C4 |
C8 |
110.548 |
|
C8 |
C10 |
H11 |
107.958 |
|
C8 |
C10 |
H12 |
107.445 |
|
H9 |
C8 |
C10 |
107.545 |
|
C10 |
C13 |
H14 |
111.139 |
|
C10 |
C13 |
H15 |
111.608 |
|
C10 |
C13 |
H16 |
110.754 |
|
H11 |
C10 |
H12 |
107.632 |
|
H11 |
C10 |
C13 |
109.669 |
|
H12 |
C10 |
C13 |
108.348 |
|
H14 |
C13 |
H15 |
106.756 |
|
H14 |
C13 |
H16 |
107.750 |
|
H15 |
C13 |
H16 |
108.661 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.