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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.9984 |
-0.0237 |
-0.1881 |
|
1.9965 |
0.0155 |
-0.2079 |
| H2 |
-2.7950 |
-0.6018 |
0.0393 |
|
2.7979 |
0.5894 |
0.0132 |
| H3 |
-2.1250 |
0.8398 |
0.3200 |
|
2.1243 |
-0.8500 |
0.2966 |
| C4 |
-0.7674 |
-0.6845 |
0.2348 |
|
0.7727 |
0.6805 |
0.2290 |
| H5 |
-0.6589 |
-0.7463 |
1.3266 |
|
0.6753 |
0.7397 |
1.3221 |
| H6 |
-0.8033 |
-1.7102 |
-0.1332 |
|
0.8095 |
1.7070 |
-0.1365 |
| C7 |
1.7254 |
-0.7834 |
0.0266 |
|
-1.7216 |
0.7908 |
0.0458 |
| H8 |
1.8713 |
-0.7966 |
1.1078 |
|
-1.8566 |
0.8018 |
1.1285 |
| H9 |
1.6666 |
-1.8167 |
-0.3152 |
|
-1.6616 |
1.8249 |
-0.2937 |
| H10 |
2.6114 |
-0.3342 |
-0.4208 |
|
-2.6139 |
0.3468 |
-0.3939 |
| C11 |
0.5786 |
1.4501 |
0.1081 |
|
-0.5839 |
-1.4478 |
0.1099 |
| H12 |
1.4795 |
1.9137 |
-0.2925 |
|
-1.4907 |
-1.9064 |
-0.2830 |
| H13 |
-0.2705 |
2.0401 |
-0.2323 |
|
0.2592 |
-2.0406 |
-0.2406 |
| H14 |
0.6294 |
1.5151 |
1.1970 |
|
-0.6241 |
-1.5156 |
1.1991 |
| C15 |
0.4682 |
-0.0028 |
-0.3445 |
|
-0.4716 |
0.0058 |
-0.3398 |
| H16 |
0.3548 |
-0.0129 |
-1.4301 |
|
-0.3689 |
0.0184 |
-1.4265 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
1.0102 |
1.0099 |
1.4597 |
2.1473 |
2.0677 |
3.8066 |
4.1534 |
4.0821 |
4.6261 |
2.9834 |
3.9825 |
2.6920 |
3.3454 |
2.4717 |
2.6608 |
| H2 |
1.0102 |
| 1.6143 |
2.0387 |
2.4982 |
2.2859 |
4.5241 |
4.7910 |
4.6377 |
5.4325 |
3.9492 |
4.9708 |
3.6642 |
4.1890 |
3.3399 |
3.5252 |
| H3 |
1.0099 |
1.6143 |
| 2.0429 |
2.3829 |
2.9076 |
4.1888 |
4.3896 |
4.6730 |
4.9356 |
2.7797 |
3.8106 |
2.2770 |
2.9684 |
2.8065 |
3.1526 |
| C4 |
1.4597 |
2.0387 |
2.0429 |
|
1.0989 |
1.0903 |
2.5035 |
2.7816 |
2.7403 |
3.4596 |
2.5267 |
3.4752 |
2.8086 |
2.7776 |
1.5255 |
2.1171 |
| H5 |
2.1473 |
2.4982 |
2.3829 |
1.0989 |
| 1.7553 |
2.7160 |
2.5401 |
3.0413 |
3.7307 |
2.8001 |
3.7776 |
3.2164 |
2.6058 |
2.1484 |
3.0274 |
| H6 |
2.0677 |
2.2859 |
2.9076 |
1.0903 |
1.7553 |
| 2.6980 |
3.0867 |
2.4789 |
3.6927 |
3.4576 |
4.2859 |
3.7892 |
3.7715 |
2.1392 |
2.4298 |
| C7 |
3.8066 |
4.5241 |
4.1888 |
2.5035 |
2.7160 |
2.6980 |
|
1.0911 |
1.0900 |
1.0894 |
2.5120 |
2.7270 |
3.4673 |
2.8025 |
1.5256 |
2.1434 |
| H8 |
4.1534 |
4.7910 |
4.3896 |
2.7816 |
2.5401 |
3.0867 |
1.0911 |
| 1.7628 |
1.7602 |
2.7782 |
3.0758 |
3.7987 |
2.6257 |
2.1697 |
3.0586 |
| H9 |
4.0821 |
4.6377 |
4.6730 |
2.7403 |
3.0413 |
2.4789 |
1.0900 |
1.7628 |
| 1.7611 |
3.4692 |
3.7352 |
4.3167 |
3.8031 |
2.1742 |
2.4935 |
| H10 |
4.6261 |
5.4325 |
4.9356 |
3.4596 |
3.7307 |
3.6927 |
1.0894 |
1.7602 |
1.7611 |
| 2.7561 |
2.5201 |
3.7387 |
3.1569 |
2.1700 |
2.4928 |
| C11 |
2.9834 |
3.9492 |
2.7797 |
2.5267 |
2.8001 |
3.4576 |
2.5120 |
2.7782 |
3.4692 |
2.7561 |
|
1.0895 |
1.0885 |
1.0920 |
1.5258 |
2.1346 |
| H12 |
3.9825 |
4.9708 |
3.8106 |
3.4752 |
3.7776 |
4.2859 |
2.7270 |
3.0758 |
3.7352 |
2.5201 |
1.0895 |
| 1.7555 |
1.7607 |
2.1676 |
2.5042 |
| H13 |
2.6920 |
3.6642 |
2.2770 |
2.8086 |
3.2164 |
3.7892 |
3.4673 |
3.7987 |
4.3167 |
3.7387 |
1.0885 |
1.7555 |
| 1.7687 |
2.1752 |
2.4577 |
| H14 |
3.3454 |
4.1890 |
2.9684 |
2.7776 |
2.6058 |
3.7715 |
2.8025 |
2.6257 |
3.8031 |
3.1569 |
1.0920 |
1.7607 |
1.7687 |
| 2.1693 |
3.0515 |
| C15 |
2.4717 |
3.3399 |
2.8065 |
1.5255 |
2.1484 |
2.1392 |
1.5256 |
2.1697 |
2.1742 |
2.1700 |
1.5258 |
2.1676 |
2.1752 |
2.1693 |
|
1.0916 |
| H16 |
2.6608 |
3.5252 |
3.1526 |
2.1171 |
3.0274 |
2.4298 |
2.1434 |
3.0586 |
2.4935 |
2.4928 |
2.1346 |
2.5042 |
2.4577 |
3.0515 |
1.0916 |
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Maximum atom distance is 5.4325Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
111.764 |
|
C4 |
C15 |
C7 |
110.277 |
|
C4 |
C15 |
C11 |
111.806 |
|
C7 |
C15 |
C11 |
110.822 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
113.366 |
|
N1 |
C4 |
H6 |
107.476 |
|
H2 |
N1 |
H3 |
106.093 |
|
H2 |
N1 |
C4 |
109.923 |
|
H3 |
N1 |
C4 |
110.303 |
|
C4 |
C15 |
H16 |
106.819 |
|
H5 |
C4 |
H6 |
106.599 |
|
H5 |
C4 |
C15 |
108.809 |
|
H6 |
C4 |
C15 |
108.592 |
|
C7 |
C15 |
H16 |
108.831 |
|
H8 |
C7 |
H9 |
107.840 |
|
H8 |
C7 |
H10 |
107.654 |
|
H8 |
C7 |
C15 |
110.938 |
|
H9 |
C7 |
H10 |
107.816 |
|
H9 |
C7 |
C15 |
111.366 |
|
H10 |
C7 |
C15 |
111.063 |
|
C11 |
C15 |
H16 |
108.138 |
|
H12 |
C11 |
H13 |
107.419 |
|
H12 |
C11 |
H14 |
107.629 |
|
H12 |
C11 |
C15 |
110.852 |
|
H13 |
C11 |
H14 |
108.413 |
|
H13 |
C11 |
C15 |
111.528 |
|
H14 |
C11 |
C15 |
110.843 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.