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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
PBEPBE/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5654 |
1.3826 |
-0.2400 |
|
-0.5400 |
1.3987 |
-0.2021 |
| H2 |
-0.2212 |
1.9423 |
0.1009 |
|
0.2562 |
1.9344 |
0.1550 |
| H3 |
1.4073 |
1.8471 |
0.1131 |
|
-1.3738 |
1.8685 |
0.1631 |
| C4 |
1.7830 |
-0.7185 |
-0.0096 |
|
-1.7957 |
-0.6856 |
-0.0311 |
| H5 |
1.9259 |
-0.7459 |
-1.1015 |
|
-1.9376 |
-0.6800 |
-1.1234 |
| H6 |
2.6586 |
-0.2171 |
0.4349 |
|
-2.6627 |
-0.1808 |
0.4264 |
| H7 |
1.7593 |
-1.7512 |
0.3708 |
|
-1.7912 |
-1.7287 |
0.3205 |
| C8 |
0.4894 |
0.0242 |
0.3308 |
|
-0.4894 |
0.0239 |
0.3309 |
| H9 |
0.3801 |
0.0326 |
1.4406 |
|
-0.3814 |
-0.0005 |
1.4406 |
| C10 |
-0.7354 |
-0.7056 |
-0.2442 |
|
0.7228 |
-0.7118 |
-0.2630 |
| H11 |
-0.6116 |
-0.7655 |
-1.3397 |
|
0.5995 |
-0.7390 |
-1.3599 |
| H12 |
-0.7307 |
-1.7406 |
0.1400 |
|
0.6989 |
-1.7568 |
0.0923 |
| C13 |
-2.0763 |
-0.0435 |
0.0896 |
|
2.0751 |
-0.0836 |
0.0902 |
| H14 |
-2.9204 |
-0.6450 |
-0.2808 |
|
2.9086 |
-0.6898 |
-0.2960 |
| H15 |
-2.1632 |
0.9512 |
-0.3761 |
|
2.1806 |
0.9218 |
-0.3476 |
| H16 |
-2.2068 |
0.0748 |
1.1786 |
|
2.2062 |
0.0021 |
1.1822 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
| N1 |
|
1.0239 |
1.0244 |
2.4393 |
2.6689 |
2.7195 |
3.4086 |
1.4754 |
2.1637 |
2.4602 |
2.6849 |
3.4028 |
3.0201 |
4.0328 |
2.7659 |
3.3776 |
| H2 |
1.0239 |
| 1.6313 |
3.3331 |
3.6445 |
3.6149 |
4.1997 |
2.0584 |
2.4090 |
2.7194 |
3.0919 |
3.7182 |
2.7176 |
3.7584 |
2.2319 |
2.9312 |
| H3 |
1.0244 |
1.6313 |
| 2.5960 |
2.9100 |
2.4352 |
3.6247 |
2.0526 |
2.4719 |
3.3519 |
3.6073 |
4.1766 |
3.9637 |
5.0095 |
3.7136 |
4.1639 |
| C4 |
2.4393 |
3.3331 |
2.5960 |
|
1.1015 |
1.1026 |
1.1008 |
1.5300 |
2.1531 |
2.5294 |
2.7396 |
2.7177 |
3.9192 |
4.7118 |
4.3006 |
4.2380 |
| H5 |
2.6689 |
3.6445 |
2.9100 |
1.1015 |
| 1.7824 |
1.7905 |
2.1698 |
3.0754 |
2.7963 |
2.5487 |
3.0966 |
4.2344 |
4.9163 |
4.4864 |
4.7908 |
| H6 |
2.7195 |
3.6149 |
2.4352 |
1.1026 |
1.7824 |
| 1.7795 |
2.1850 |
2.5031 |
3.4956 |
3.7608 |
3.7277 |
4.7506 |
5.6409 |
5.0271 |
4.9306 |
| H7 |
3.4086 |
4.1997 |
3.6247 |
1.1008 |
1.7905 |
1.7795 |
| 2.1832 |
2.4957 |
2.7739 |
3.0852 |
2.5007 |
4.2080 |
4.8525 |
4.8215 |
4.4404 |
| C8 |
1.4754 |
2.0584 |
2.0526 |
1.5300 |
2.1698 |
2.1850 |
2.1832 |
|
1.1153 |
1.5373 |
2.1509 |
2.1540 |
2.5779 |
3.5282 |
2.8975 |
2.8269 |
| H9 |
2.1637 |
2.4090 |
2.4719 |
2.1531 |
3.0754 |
2.5031 |
2.4957 |
1.1153 |
| 2.1512 |
3.0578 |
2.4637 |
2.8044 |
3.7835 |
3.2577 |
2.6004 |
| C10 |
2.4602 |
2.7194 |
3.3519 |
2.5294 |
2.7963 |
3.4956 |
2.7739 |
1.5373 |
2.1512 |
|
1.1041 |
1.1040 |
1.5323 |
2.1861 |
2.1911 |
2.1906 |
| H11 |
2.6849 |
3.0919 |
3.6073 |
2.7396 |
2.5487 |
3.7608 |
3.0852 |
2.1509 |
3.0578 |
1.1041 |
| 1.7761 |
2.1702 |
2.5429 |
2.5066 |
3.0972 |
| H12 |
3.4028 |
3.7182 |
4.1766 |
2.7177 |
3.0966 |
3.7277 |
2.5007 |
2.1540 |
2.4637 |
1.1040 |
1.7761 |
| 2.1664 |
2.4843 |
3.0926 |
2.5600 |
| C13 |
3.0201 |
2.7176 |
3.9637 |
3.9192 |
4.2344 |
4.7506 |
4.2080 |
2.5779 |
2.8044 |
1.5323 |
2.1702 |
2.1664 |
|
1.1007 |
1.1017 |
1.1032 |
| H14 |
4.0328 |
3.7584 |
5.0095 |
4.7118 |
4.9163 |
5.6409 |
4.8525 |
3.5282 |
3.7835 |
2.1861 |
2.5429 |
2.4843 |
1.1007 |
| 1.7692 |
1.7768 |
| H15 |
2.7659 |
2.2319 |
3.7136 |
4.3006 |
4.4864 |
5.0271 |
4.8215 |
2.8975 |
3.2577 |
2.1911 |
2.5066 |
3.0926 |
1.1017 |
1.7692 |
| 1.7852 |
| H16 |
3.3776 |
2.9312 |
4.1639 |
4.2380 |
4.7908 |
4.9306 |
4.4404 |
2.8269 |
2.6004 |
2.1906 |
3.0972 |
2.5600 |
1.1032 |
1.7768 |
1.7852 |
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Maximum atom distance is 5.6409Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C8 |
C4 |
108.500 |
|
N1 |
C8 |
C10 |
109.478 |
|
C4 |
C8 |
C10 |
111.098 |
|
C8 |
C10 |
C13 |
114.243 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C8 |
H9 |
112.529 |
|
H2 |
N1 |
H3 |
105.583 |
|
H2 |
N1 |
C8 |
109.568 |
|
H3 |
N1 |
C8 |
109.058 |
|
C4 |
C8 |
H9 |
107.935 |
|
H5 |
C4 |
H6 |
107.934 |
|
H5 |
C4 |
H7 |
108.788 |
|
H5 |
C4 |
C8 |
110.014 |
|
H6 |
C4 |
H7 |
107.729 |
|
H6 |
C4 |
C8 |
111.156 |
|
H7 |
C4 |
C8 |
111.117 |
|
C8 |
C10 |
H11 |
107.907 |
|
C8 |
C10 |
H12 |
108.152 |
|
H9 |
C8 |
C10 |
107.314 |
|
C10 |
C13 |
H14 |
111.199 |
|
C10 |
C13 |
H15 |
111.535 |
|
C10 |
C13 |
H16 |
111.403 |
|
H11 |
C10 |
H12 |
107.096 |
|
H11 |
C10 |
C13 |
109.739 |
|
H12 |
C10 |
C13 |
109.450 |
|
H14 |
C13 |
H15 |
106.900 |
|
H14 |
C13 |
H16 |
107.463 |
|
H15 |
C13 |
H16 |
108.126 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.