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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)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 INChIKey=KDSNLYIMUZNERS-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 |
-2.0123 |
-0.0231 |
-0.1899 |
|
2.0104 |
0.0124 |
-0.2102 |
| H2 |
-2.8111 |
-0.6216 |
0.0352 |
|
2.8147 |
0.6062 |
0.0080 |
| H3 |
-2.1430 |
0.8292 |
0.3620 |
|
2.1419 |
-0.8416 |
0.3387 |
| C4 |
-0.7714 |
-0.6917 |
0.2321 |
|
0.7775 |
0.6870 |
0.2256 |
| H5 |
-0.6528 |
-0.7689 |
1.3378 |
|
0.6705 |
0.7627 |
1.3326 |
| H6 |
-0.8047 |
-1.7268 |
-0.1491 |
|
0.8126 |
1.7227 |
-0.1540 |
| C7 |
1.7392 |
-0.7843 |
0.0285 |
|
-1.7345 |
0.7938 |
0.0475 |
| H8 |
1.8887 |
-0.8038 |
1.1218 |
|
-1.8729 |
0.8119 |
1.1424 |
| H9 |
1.6870 |
-1.8295 |
-0.3180 |
|
-1.6801 |
1.8393 |
-0.2975 |
| H10 |
2.6382 |
-0.3309 |
-0.4181 |
|
-2.6405 |
0.3461 |
-0.3908 |
| C11 |
0.5749 |
1.4605 |
0.1067 |
|
-0.5818 |
-1.4575 |
0.1097 |
| H12 |
1.4775 |
1.9429 |
-0.3010 |
|
-1.4911 |
-1.9342 |
-0.2898 |
| H13 |
-0.2896 |
2.0501 |
-0.2363 |
|
0.2760 |
-2.0512 |
-0.2431 |
| H14 |
0.6307 |
1.5357 |
1.2075 |
|
-0.6269 |
-1.5346 |
1.2109 |
| C15 |
0.4750 |
-0.0017 |
-0.3451 |
|
-0.4785 |
0.0049 |
-0.3403 |
| H16 |
0.3588 |
-0.0122 |
-1.4447 |
|
-0.3732 |
0.0170 |
-1.4410 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
1.0232 |
1.0237 |
1.4714 |
2.1768 |
2.0887 |
3.8342 |
4.1891 |
4.1188 |
4.6663 |
2.9971 |
4.0071 |
2.6959 |
3.3716 |
2.4923 |
2.6827 |
| H2 |
1.0232 |
| 1.6304 |
2.0504 |
2.5252 |
2.2981 |
4.5532 |
4.8272 |
4.6709 |
5.4759 |
3.9756 |
5.0082 |
3.6837 |
4.2278 |
3.3657 |
3.5510 |
| H3 |
1.0237 |
1.6304 |
| 2.0521 |
2.3931 |
2.9301 |
4.2174 |
4.4157 |
4.7117 |
4.9814 |
2.8019 |
3.8455 |
2.2985 |
2.9845 |
2.8362 |
3.1985 |
| C4 |
1.4714 |
2.0504 |
2.0521 |
|
1.1148 |
1.1036 |
2.5205 |
2.8072 |
2.7642 |
3.4897 |
2.5416 |
3.5046 |
2.8229 |
2.8068 |
1.5371 |
2.1332 |
| H5 |
2.1768 |
2.5252 |
2.3931 |
1.1148 |
| 1.7753 |
2.7270 |
2.5509 |
3.0564 |
3.7558 |
2.8272 |
3.8181 |
3.2490 |
2.6411 |
2.1663 |
3.0559 |
| H6 |
2.0887 |
2.2981 |
2.9301 |
1.1036 |
1.7753 |
| 2.7187 |
3.1179 |
2.4995 |
3.7249 |
3.4825 |
4.3241 |
3.8128 |
3.8137 |
2.1569 |
2.4437 |
| C7 |
3.8342 |
4.5532 |
4.2174 |
2.5205 |
2.7270 |
2.7187 |
|
1.1037 |
1.1023 |
1.1015 |
2.5300 |
2.7595 |
3.4957 |
2.8286 |
1.5331 |
2.1615 |
| H8 |
4.1891 |
4.8272 |
4.4157 |
2.8072 |
2.5509 |
3.1179 |
1.1037 |
| 1.7793 |
1.7767 |
2.8078 |
3.1205 |
3.8385 |
2.6576 |
2.1895 |
3.0910 |
| H9 |
4.1188 |
4.6709 |
4.7117 |
2.7642 |
3.0564 |
2.4995 |
1.1023 |
1.7793 |
| 1.7779 |
3.4987 |
3.7782 |
4.3548 |
3.8428 |
2.1933 |
2.5172 |
| H10 |
4.6663 |
5.4759 |
4.9814 |
3.4897 |
3.7558 |
3.7249 |
1.1015 |
1.7767 |
1.7779 |
| 2.7824 |
2.5555 |
3.7781 |
3.1869 |
2.1893 |
2.5202 |
| C11 |
2.9971 |
3.9756 |
2.8019 |
2.5416 |
2.8272 |
3.4825 |
2.5300 |
2.8078 |
3.4987 |
2.7824 |
|
1.1017 |
1.1012 |
1.1048 |
1.5336 |
2.1500 |
| H12 |
4.0071 |
5.0082 |
3.8455 |
3.5046 |
3.8181 |
4.3241 |
2.7595 |
3.1205 |
3.7782 |
2.5555 |
1.1017 |
| 1.7716 |
1.7772 |
2.1882 |
2.5263 |
| H13 |
2.6959 |
3.6837 |
2.2985 |
2.8229 |
3.2490 |
3.8128 |
3.4957 |
3.8385 |
4.3548 |
3.7781 |
1.1012 |
1.7716 |
| 1.7878 |
2.1923 |
2.4766 |
| H14 |
3.3716 |
4.2278 |
2.9845 |
2.8068 |
2.6411 |
3.8137 |
2.8286 |
2.6576 |
3.8428 |
3.1869 |
1.1048 |
1.7772 |
1.7878 |
| 2.1905 |
3.0829 |
| C15 |
2.4923 |
3.3657 |
2.8362 |
1.5371 |
2.1663 |
2.1569 |
1.5331 |
2.1895 |
2.1933 |
2.1893 |
1.5336 |
2.1882 |
2.1923 |
2.1905 |
|
1.1058 |
| H16 |
2.6827 |
3.5510 |
3.1985 |
2.1332 |
3.0559 |
2.4437 |
2.1615 |
3.0910 |
2.5172 |
2.5202 |
2.1500 |
2.5263 |
2.4766 |
3.0829 |
1.1058 |
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Maximum atom distance is 5.4759Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
111.853 |
|
C4 |
C15 |
C7 |
110.363 |
|
C4 |
C15 |
C11 |
111.725 |
|
C7 |
C15 |
C11 |
111.177 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
113.930 |
|
N1 |
C4 |
H6 |
107.560 |
|
H2 |
N1 |
H3 |
105.594 |
|
H2 |
N1 |
C4 |
109.237 |
|
H3 |
N1 |
C4 |
109.350 |
|
C4 |
C15 |
H16 |
106.490 |
|
H5 |
C4 |
H6 |
106.311 |
|
H5 |
C4 |
C15 |
108.501 |
|
H6 |
C4 |
C15 |
108.410 |
|
C7 |
C15 |
H16 |
108.914 |
|
H8 |
C7 |
H9 |
107.522 |
|
H8 |
C7 |
H10 |
107.356 |
|
H8 |
C7 |
C15 |
111.228 |
|
H9 |
C7 |
H10 |
107.552 |
|
H9 |
C7 |
C15 |
111.617 |
|
H10 |
C7 |
C15 |
111.351 |
|
C11 |
C15 |
H16 |
107.994 |
|
H12 |
C11 |
H13 |
107.070 |
|
H12 |
C11 |
H14 |
107.310 |
|
H12 |
C11 |
C15 |
111.211 |
|
H13 |
C11 |
H14 |
108.274 |
|
H13 |
C11 |
C15 |
111.566 |
|
H14 |
C11 |
C15 |
111.205 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.