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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
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
2.5762 |
0.4090 |
0.0000 |
|
-2.5943 |
-0.2712 |
0.0000 |
| C2 |
1.3538 |
-0.4258 |
0.0000 |
|
-1.3292 |
0.4973 |
0.0000 |
| C3 |
0.0000 |
0.3296 |
0.0000 |
|
-0.0176 |
-0.3291 |
0.0000 |
| C4 |
-1.2332 |
-0.6019 |
0.0000 |
|
1.2635 |
0.5353 |
0.0000 |
| C5 |
-2.5781 |
0.1550 |
0.0000 |
|
2.5662 |
-0.2921 |
0.0000 |
| H6 |
2.5658 |
1.0286 |
0.8166 |
|
-2.6170 |
-0.8905 |
0.8166 |
| H7 |
2.5658 |
1.0286 |
-0.8166 |
|
-2.6170 |
-0.8905 |
-0.8166 |
| H8 |
1.4026 |
-1.0869 |
0.8812 |
|
-1.3428 |
1.1601 |
0.8812 |
| H9 |
1.4026 |
-1.0869 |
-0.8812 |
|
-1.3428 |
1.1601 |
-0.8812 |
| H10 |
-0.0383 |
0.9919 |
-0.8837 |
|
-0.0146 |
-0.9926 |
-0.8837 |
| H11 |
-0.0383 |
0.9919 |
0.8837 |
|
-0.0146 |
-0.9926 |
0.8837 |
| H12 |
-1.1866 |
-1.2642 |
0.8814 |
|
1.2523 |
1.1992 |
0.8814 |
| H13 |
-1.1866 |
-1.2642 |
-0.8814 |
|
1.2523 |
1.1992 |
-0.8814 |
| H14 |
-3.4302 |
-0.5409 |
0.0000 |
|
3.4541 |
0.3575 |
0.0000 |
| H15 |
-2.6728 |
0.7988 |
0.8881 |
|
2.6265 |
-0.9400 |
0.8881 |
| H16 |
-2.6728 |
0.7988 |
-0.8881 |
|
2.6265 |
-0.9400 |
-0.8881 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4802 |
2.5774 |
3.9412 |
5.1605 |
1.0251 |
1.0251 |
2.0956 |
2.0956 |
2.8206 |
2.8206 |
4.2113 |
4.2113 |
6.0810 |
5.3379 |
5.3379 |
| C2 |
1.4802 |
|
1.5503 |
2.5930 |
3.9746 |
2.0618 |
2.0618 |
1.1027 |
1.1027 |
2.1746 |
2.1746 |
2.8166 |
2.8166 |
4.7854 |
4.3014 |
4.3014 |
| C3 |
2.5774 |
1.5503 |
|
1.5454 |
2.5840 |
2.7819 |
2.7819 |
2.1796 |
2.1796 |
1.1050 |
1.1050 |
2.1737 |
2.1737 |
3.5389 |
2.8553 |
2.8553 |
| C4 |
3.9412 |
2.5930 |
1.5454 |
|
1.5433 |
4.2140 |
4.2140 |
2.8212 |
2.8212 |
2.1792 |
2.1792 |
1.1035 |
1.1035 |
2.1979 |
2.1962 |
2.1962 |
| C5 |
5.1605 |
3.9746 |
2.5840 |
1.5433 |
| 5.2811 |
5.2811 |
4.2621 |
4.2621 |
2.8164 |
2.8164 |
2.1742 |
2.1742 |
1.1002 |
1.1010 |
1.1010 |
| H6 |
1.0251 |
2.0618 |
2.7819 |
4.2140 |
5.2811 |
| 1.6331 |
2.4151 |
2.9514 |
3.1102 |
2.6052 |
4.3979 |
4.7139 |
6.2516 |
5.2442 |
5.5139 |
| H7 |
1.0251 |
2.0618 |
2.7819 |
4.2140 |
5.2811 |
1.6331 |
| 2.9514 |
2.4151 |
2.6052 |
3.1102 |
4.7139 |
4.3979 |
6.2516 |
5.5139 |
5.2442 |
| H8 |
2.0956 |
1.1027 |
2.1796 |
2.8212 |
4.2621 |
2.4151 |
2.9514 |
| 1.7624 |
3.0843 |
2.5294 |
2.5953 |
3.1373 |
4.9428 |
4.4906 |
4.8266 |
| H9 |
2.0956 |
1.1027 |
2.1796 |
2.8212 |
4.2621 |
2.9514 |
2.4151 |
1.7624 |
| 2.5294 |
3.0843 |
3.1373 |
2.5953 |
4.9428 |
4.8266 |
4.4906 |
| H10 |
2.8206 |
2.1746 |
1.1050 |
2.1792 |
2.8164 |
3.1102 |
2.6052 |
3.0843 |
2.5294 |
| 1.7674 |
3.0861 |
2.5316 |
3.8257 |
3.1808 |
2.6416 |
| H11 |
2.8206 |
2.1746 |
1.1050 |
2.1792 |
2.8164 |
2.6052 |
3.1102 |
2.5294 |
3.0843 |
1.7674 |
| 2.5316 |
3.0861 |
3.8257 |
2.6416 |
3.1808 |
| H12 |
4.2113 |
2.8166 |
2.1737 |
1.1035 |
2.1742 |
4.3979 |
4.7139 |
2.5953 |
3.1373 |
3.0861 |
2.5316 |
| 1.7627 |
2.5167 |
2.5425 |
3.0977 |
| H13 |
4.2113 |
2.8166 |
2.1737 |
1.1035 |
2.1742 |
4.7139 |
4.3979 |
3.1373 |
2.5953 |
2.5316 |
3.0861 |
1.7627 |
| 2.5167 |
3.0977 |
2.5425 |
| H14 |
6.0810 |
4.7854 |
3.5389 |
2.1979 |
1.1002 |
6.2516 |
6.2516 |
4.9428 |
4.9428 |
3.8257 |
3.8257 |
2.5167 |
2.5167 |
| 1.7768 |
1.7768 |
| H15 |
5.3379 |
4.3014 |
2.8553 |
2.1962 |
1.1010 |
5.2442 |
5.5139 |
4.4906 |
4.8266 |
3.1808 |
2.6416 |
2.5425 |
3.0977 |
1.7768 |
| 1.7763 |
| H16 |
5.3379 |
4.3014 |
2.8553 |
2.1962 |
1.1010 |
5.5139 |
5.2442 |
4.8266 |
4.4906 |
2.6416 |
3.1808 |
3.0977 |
2.5425 |
1.7768 |
1.7763 |
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Maximum atom distance is 6.2516Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
116.506 |
|
C2 |
C3 |
C4 |
113.774 |
|
C3 |
C4 |
C5 |
113.564 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.552 |
|
N1 |
C2 |
H9 |
107.552 |
|
C2 |
N1 |
H6 |
109.425 |
|
C2 |
N1 |
H7 |
109.425 |
|
C2 |
C3 |
H10 |
108.803 |
|
C2 |
C3 |
H11 |
108.803 |
|
C3 |
C2 |
H8 |
109.317 |
|
C3 |
C2 |
H9 |
109.317 |
|
C3 |
C4 |
H12 |
109.153 |
|
C3 |
C4 |
H13 |
109.153 |
|
C4 |
C3 |
H10 |
109.490 |
|
C4 |
C3 |
H11 |
109.490 |
|
C4 |
C5 |
H14 |
111.390 |
|
C4 |
C5 |
H15 |
111.209 |
|
C4 |
C5 |
H16 |
111.209 |
|
C5 |
C4 |
H12 |
109.338 |
|
C5 |
C4 |
H13 |
109.338 |
|
H6 |
N1 |
H7 |
105.614 |
|
H8 |
C2 |
H9 |
106.094 |
|
H10 |
C3 |
H11 |
106.201 |
|
H12 |
C4 |
H13 |
106.018 |
|
H14 |
C5 |
H15 |
107.649 |
|
H14 |
C5 |
H16 |
107.649 |
|
H15 |
C5 |
H16 |
107.547 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.