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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.0110 |
-0.0194 |
-0.1885 |
|
-2.0128 |
-0.0088 |
-0.1691 |
| H2 |
-2.8098 |
-0.5983 |
0.0555 |
|
-2.8121 |
-0.5843 |
0.0812 |
| H3 |
-2.1291 |
0.8451 |
0.3326 |
|
-2.1215 |
0.8550 |
0.3552 |
| C4 |
-0.7753 |
-0.6836 |
0.2306 |
|
-0.7764 |
-0.6803 |
0.2364 |
| H5 |
-0.6639 |
-0.7553 |
1.3290 |
|
-0.6548 |
-0.7553 |
1.3336 |
| H6 |
-0.8165 |
-1.7125 |
-0.1465 |
|
-0.8265 |
-1.7080 |
-0.1428 |
| C7 |
1.7284 |
-0.7931 |
0.0289 |
|
1.7246 |
-0.8019 |
0.0103 |
| H8 |
1.8703 |
-0.8096 |
1.1171 |
|
1.8768 |
-0.8218 |
1.0970 |
| H9 |
1.6652 |
-1.8315 |
-0.3163 |
|
1.6527 |
-1.8391 |
-0.3368 |
| H10 |
2.6245 |
-0.3462 |
-0.4151 |
|
2.6186 |
-0.3584 |
-0.4413 |
| C11 |
0.5903 |
1.4558 |
0.1078 |
|
0.5987 |
1.4525 |
0.1057 |
| H12 |
1.5036 |
1.9150 |
-0.2860 |
|
1.5104 |
1.9081 |
-0.2958 |
| H13 |
-0.2540 |
2.0570 |
-0.2447 |
|
-0.2459 |
2.0588 |
-0.2373 |
| H14 |
0.6315 |
1.5225 |
1.2035 |
|
0.6507 |
1.5163 |
1.2011 |
| C15 |
0.4721 |
-0.0023 |
-0.3459 |
|
0.4688 |
-0.0039 |
-0.3505 |
| H16 |
0.3620 |
-0.0109 |
-1.4380 |
|
0.3480 |
-0.0092 |
-1.4414 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
1.0162 |
1.0163 |
1.4643 |
2.1586 |
2.0725 |
3.8249 |
4.1705 |
4.1006 |
4.6526 |
3.0052 |
4.0129 |
2.7206 |
3.3612 |
2.4882 |
2.6819 |
| H2 |
1.0162 |
| 1.6198 |
2.0438 |
2.5003 |
2.2924 |
4.5424 |
4.8035 |
4.6566 |
5.4604 |
3.9727 |
5.0038 |
3.6976 |
4.2021 |
3.3596 |
3.5546 |
| H3 |
1.0163 |
1.6198 |
| 2.0446 |
2.3878 |
2.9144 |
4.2020 |
4.3987 |
4.6885 |
4.9573 |
2.7962 |
3.8371 |
2.3060 |
2.9729 |
2.8187 |
3.1738 |
| C4 |
1.4643 |
2.0438 |
2.0446 |
|
1.1064 |
1.0966 |
2.5142 |
2.7929 |
2.7518 |
3.4769 |
2.5411 |
3.4947 |
2.8299 |
2.7915 |
1.5338 |
2.1284 |
| H5 |
2.1586 |
2.5003 |
2.3878 |
1.1064 |
| 1.7654 |
2.7230 |
2.5435 |
3.0479 |
3.7447 |
2.8202 |
3.7996 |
3.2487 |
2.6234 |
2.1594 |
3.0435 |
| H6 |
2.0725 |
2.2924 |
2.9144 |
1.0966 |
1.7654 |
| 2.7116 |
3.1033 |
2.4903 |
3.7121 |
3.4759 |
4.3082 |
3.8125 |
3.7927 |
2.1506 |
2.4397 |
| C7 |
3.8249 |
4.5424 |
4.2020 |
2.5142 |
2.7230 |
2.7116 |
|
1.0975 |
1.0961 |
1.0954 |
2.5218 |
2.7356 |
3.4825 |
2.8188 |
1.5310 |
2.1519 |
| H8 |
4.1705 |
4.8035 |
4.3987 |
2.7929 |
2.5435 |
3.1033 |
1.0975 |
| 1.7723 |
1.7695 |
2.7909 |
3.0865 |
3.8189 |
2.6421 |
2.1787 |
3.0726 |
| H9 |
4.1006 |
4.6566 |
4.6885 |
2.7518 |
3.0479 |
2.4903 |
1.0961 |
1.7723 |
| 1.7710 |
3.4845 |
3.7502 |
4.3369 |
3.8247 |
2.1841 |
2.5042 |
| H10 |
4.6526 |
5.4604 |
4.9573 |
3.4769 |
3.7447 |
3.7121 |
1.0954 |
1.7695 |
1.7710 |
| 2.7674 |
2.5271 |
3.7537 |
3.1756 |
2.1808 |
2.5055 |
| C11 |
3.0052 |
3.9727 |
2.7962 |
2.5411 |
2.8202 |
3.4759 |
2.5218 |
2.7909 |
3.4845 |
2.7674 |
|
1.0954 |
1.0948 |
1.0985 |
1.5317 |
2.1431 |
| H12 |
4.0129 |
5.0038 |
3.8371 |
3.4947 |
3.7996 |
4.3082 |
2.7356 |
3.0865 |
3.7502 |
2.5271 |
1.0954 |
| 1.7638 |
1.7701 |
2.1780 |
2.5179 |
| H13 |
2.7206 |
3.6976 |
2.3060 |
2.8299 |
3.2487 |
3.8125 |
3.4825 |
3.8189 |
4.3369 |
3.7537 |
1.0948 |
1.7638 |
| 1.7797 |
2.1859 |
2.4657 |
| H14 |
3.3612 |
4.2021 |
2.9729 |
2.7915 |
2.6234 |
3.7927 |
2.8188 |
2.6421 |
3.8247 |
3.1756 |
1.0985 |
1.7701 |
1.7797 |
| 2.1798 |
3.0662 |
| C15 |
2.4882 |
3.3596 |
2.8187 |
1.5338 |
2.1594 |
2.1506 |
1.5310 |
2.1787 |
2.1841 |
2.1808 |
1.5317 |
2.1780 |
2.1859 |
2.1798 |
|
1.0976 |
| H16 |
2.6819 |
3.5546 |
3.1738 |
2.1284 |
3.0435 |
2.4397 |
2.1519 |
3.0726 |
2.5042 |
2.5055 |
2.1431 |
2.5179 |
2.4657 |
3.0662 |
1.0976 |
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Maximum atom distance is 5.4604Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
112.167 |
|
C4 |
C15 |
C7 |
110.236 |
|
C4 |
C15 |
C11 |
111.978 |
|
C7 |
C15 |
C11 |
110.847 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
113.485 |
|
N1 |
C4 |
H6 |
107.187 |
|
H2 |
N1 |
H3 |
105.678 |
|
H2 |
N1 |
C4 |
109.645 |
|
H3 |
N1 |
C4 |
109.707 |
|
C4 |
C15 |
H16 |
106.791 |
|
H5 |
C4 |
H6 |
106.522 |
|
H5 |
C4 |
C15 |
108.668 |
|
H6 |
C4 |
C15 |
108.548 |
|
C7 |
C15 |
H16 |
108.776 |
|
H8 |
C7 |
H9 |
107.786 |
|
H8 |
C7 |
H10 |
107.594 |
|
H8 |
C7 |
C15 |
110.886 |
|
H9 |
C7 |
H10 |
107.828 |
|
H9 |
C7 |
C15 |
111.400 |
|
H10 |
C7 |
C15 |
111.179 |
|
C11 |
C15 |
H16 |
108.056 |
|
H12 |
C11 |
H13 |
107.278 |
|
H12 |
C11 |
H14 |
107.572 |
|
H12 |
C11 |
C15 |
110.908 |
|
H13 |
C11 |
H14 |
108.467 |
|
H13 |
C11 |
C15 |
111.582 |
|
H14 |
C11 |
C15 |
110.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.