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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 C(NH2)H2CH2CH2CH3 (1-Butanamine)
1A' CS
1910171554
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 INChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
2.5598 |
0.4055 |
0.0000 |
|
-2.5792 |
-0.2548 |
0.0000 |
| C2 |
1.3447 |
-0.4218 |
0.0000 |
|
-1.3177 |
0.4998 |
0.0000 |
| C3 |
0.0000 |
0.3284 |
0.0000 |
|
-0.0192 |
-0.3279 |
0.0000 |
| C4 |
-1.2229 |
-0.6004 |
0.0000 |
|
1.2560 |
0.5277 |
0.0000 |
| C5 |
-2.5581 |
0.1530 |
0.0000 |
|
2.5447 |
-0.3026 |
0.0000 |
| H6 |
2.5307 |
1.0319 |
0.8154 |
|
-2.5868 |
-0.8819 |
0.8154 |
| H7 |
2.5307 |
1.0319 |
-0.8154 |
|
-2.5868 |
-0.8819 |
-0.8154 |
| H8 |
1.3936 |
-1.0870 |
0.8836 |
|
-1.3276 |
1.1667 |
0.8836 |
| H9 |
1.3936 |
-1.0870 |
-0.8836 |
|
-1.3276 |
1.1667 |
-0.8836 |
| H10 |
-0.0424 |
0.9947 |
-0.8862 |
|
-0.0160 |
-0.9954 |
-0.8862 |
| H11 |
-0.0424 |
0.9947 |
0.8862 |
|
-0.0160 |
-0.9954 |
0.8862 |
| H12 |
-1.1734 |
-1.2661 |
0.8838 |
|
1.2456 |
1.1952 |
0.8838 |
| H13 |
-1.1734 |
-1.2661 |
-0.8838 |
|
1.2456 |
1.1952 |
-0.8838 |
| H14 |
-3.4160 |
-0.5413 |
0.0000 |
|
3.4418 |
0.3403 |
0.0000 |
| H15 |
-2.6511 |
0.8003 |
0.8905 |
|
2.5996 |
-0.9542 |
0.8905 |
| H16 |
-2.6511 |
0.8003 |
-0.8905 |
|
2.5996 |
-0.9542 |
-0.8905 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4700 |
2.5610 |
3.9142 |
5.1241 |
1.0286 |
1.0286 |
2.0900 |
2.0900 |
2.8114 |
2.8114 |
4.1848 |
4.1848 |
6.0503 |
5.3011 |
5.3011 |
| C2 |
1.4700 |
|
1.5398 |
2.5738 |
3.9449 |
2.0456 |
2.0456 |
1.1071 |
1.1071 |
2.1716 |
2.1716 |
2.7991 |
2.7991 |
4.7622 |
4.2723 |
4.2723 |
| C3 |
2.5610 |
1.5398 |
|
1.5357 |
2.5641 |
2.7503 |
2.7503 |
2.1740 |
2.1740 |
1.1095 |
1.1095 |
2.1681 |
2.1681 |
3.5249 |
2.8361 |
2.8361 |
| C4 |
3.9142 |
2.5738 |
1.5357 |
|
1.5331 |
4.1736 |
4.1736 |
2.8043 |
2.8043 |
2.1733 |
2.1733 |
1.1076 |
1.1076 |
2.1938 |
2.1896 |
2.1896 |
| C5 |
5.1241 |
3.9449 |
2.5641 |
1.5331 |
| 5.2281 |
5.2281 |
4.2349 |
4.2349 |
2.7969 |
2.7969 |
2.1708 |
2.1708 |
1.1037 |
1.1048 |
1.1048 |
| H6 |
1.0286 |
2.0456 |
2.7503 |
4.1736 |
5.2281 |
| 1.6307 |
2.4057 |
2.9443 |
3.0850 |
2.5743 |
4.3596 |
4.6785 |
6.2051 |
5.1875 |
5.4602 |
| H7 |
1.0286 |
2.0456 |
2.7503 |
4.1736 |
5.2281 |
1.6307 |
| 2.9443 |
2.4057 |
2.5743 |
3.0850 |
4.6785 |
4.3596 |
6.2051 |
5.4602 |
5.1875 |
| H8 |
2.0900 |
1.1071 |
2.1740 |
2.8043 |
4.2349 |
2.4057 |
2.9443 |
| 1.7672 |
3.0867 |
2.5289 |
2.5733 |
3.1218 |
4.9204 |
4.4633 |
4.8030 |
| H9 |
2.0900 |
1.1071 |
2.1740 |
2.8043 |
4.2349 |
2.9443 |
2.4057 |
1.7672 |
| 2.5289 |
3.0867 |
3.1218 |
2.5733 |
4.9204 |
4.8030 |
4.4633 |
| H10 |
2.8114 |
2.1716 |
1.1095 |
2.1733 |
2.7969 |
3.0850 |
2.5743 |
3.0867 |
2.5289 |
| 1.7724 |
3.0860 |
2.5280 |
3.8113 |
3.1622 |
2.6159 |
| H11 |
2.8114 |
2.1716 |
1.1095 |
2.1733 |
2.7969 |
2.5743 |
3.0850 |
2.5289 |
3.0867 |
1.7724 |
| 2.5280 |
3.0860 |
3.8113 |
2.6159 |
3.1622 |
| H12 |
4.1848 |
2.7991 |
2.1681 |
1.1076 |
2.1708 |
4.3596 |
4.6785 |
2.5733 |
3.1218 |
3.0860 |
2.5280 |
| 1.7677 |
2.5170 |
2.5404 |
3.0986 |
| H13 |
4.1848 |
2.7991 |
2.1681 |
1.1076 |
2.1708 |
4.6785 |
4.3596 |
3.1218 |
2.5733 |
2.5280 |
3.0860 |
1.7677 |
| 2.5170 |
3.0986 |
2.5404 |
| H14 |
6.0503 |
4.7622 |
3.5249 |
2.1938 |
1.1037 |
6.2051 |
6.2051 |
4.9204 |
4.9204 |
3.8113 |
3.8113 |
2.5170 |
2.5170 |
| 1.7827 |
1.7827 |
| H15 |
5.3011 |
4.2723 |
2.8361 |
2.1896 |
1.1048 |
5.1875 |
5.4602 |
4.4633 |
4.8030 |
3.1622 |
2.6159 |
2.5404 |
3.0986 |
1.7827 |
| 1.7809 |
| H16 |
5.3011 |
4.2723 |
2.8361 |
2.1896 |
1.1048 |
5.4602 |
5.1875 |
4.8030 |
4.4633 |
2.6159 |
3.1622 |
3.0986 |
2.5404 |
1.7827 |
1.7809 |
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Maximum atom distance is 6.2051Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
116.595 |
|
C2 |
C3 |
C4 |
113.626 |
|
C3 |
C4 |
C5 |
113.347 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.554 |
|
N1 |
C2 |
H9 |
107.554 |
|
C2 |
N1 |
H6 |
108.623 |
|
C2 |
N1 |
H7 |
108.623 |
|
C2 |
C3 |
H10 |
109.020 |
|
C2 |
C3 |
H11 |
109.020 |
|
C3 |
C2 |
H8 |
109.349 |
|
C3 |
C2 |
H9 |
109.349 |
|
C3 |
C4 |
H12 |
109.144 |
|
C3 |
C4 |
H13 |
109.144 |
|
C4 |
C3 |
H10 |
109.438 |
|
C4 |
C3 |
H11 |
109.438 |
|
C4 |
C5 |
H14 |
111.578 |
|
C4 |
C5 |
H15 |
111.176 |
|
C4 |
C5 |
H16 |
111.176 |
|
C5 |
C4 |
H12 |
109.530 |
|
C5 |
C4 |
H13 |
109.530 |
|
H6 |
N1 |
H7 |
104.871 |
|
H8 |
C2 |
H9 |
105.907 |
|
H10 |
C3 |
H11 |
106.017 |
|
H12 |
C4 |
H13 |
105.871 |
|
H14 |
C5 |
H15 |
107.647 |
|
H14 |
C5 |
H16 |
107.647 |
|
H15 |
C5 |
H16 |
107.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.