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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.0362 |
-0.0380 |
-0.2245 |
|
2.0347 |
0.0177 |
-0.2399 |
| H2 |
-2.8336 |
-0.6037 |
0.0836 |
|
2.8403 |
0.5738 |
0.0642 |
| H3 |
-2.1402 |
0.8653 |
0.2483 |
|
2.1329 |
-0.8885 |
0.2285 |
| C4 |
-0.7801 |
-0.6895 |
0.2329 |
|
0.7890 |
0.6804 |
0.2295 |
| H5 |
-0.6783 |
-0.7257 |
1.3414 |
|
0.6960 |
0.7134 |
1.3389 |
| H6 |
-0.8094 |
-1.7362 |
-0.1215 |
|
0.8265 |
1.7281 |
-0.1210 |
| C7 |
1.7443 |
-0.8031 |
0.0216 |
|
-1.7356 |
0.8212 |
0.0380 |
| H8 |
1.8858 |
-0.8218 |
1.1184 |
|
-1.8685 |
0.8371 |
1.1359 |
| H9 |
1.6847 |
-1.8498 |
-0.3282 |
|
-1.6677 |
1.8685 |
-0.3081 |
| H10 |
2.6481 |
-0.3504 |
-0.4232 |
|
-2.6475 |
0.3797 |
-0.4016 |
| C11 |
0.5989 |
1.4678 |
0.1054 |
|
-0.6134 |
-1.4619 |
0.1043 |
| H12 |
1.5106 |
1.9363 |
-0.3061 |
|
-1.5331 |
-1.9193 |
-0.3020 |
| H13 |
-0.2595 |
2.0786 |
-0.2250 |
|
0.2360 |
-2.0803 |
-0.2350 |
| H14 |
0.6633 |
1.5270 |
1.2088 |
|
-0.6700 |
-1.5248 |
1.2080 |
| C15 |
0.4740 |
-0.0040 |
-0.3629 |
|
-0.4767 |
0.0104 |
-0.3592 |
| H16 |
0.3607 |
-0.0142 |
-1.4617 |
|
-0.3716 |
0.0237 |
-1.4588 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
1.0251 |
1.0249 |
1.4871 |
2.1837 |
2.0975 |
3.8650 |
4.2190 |
4.1399 |
4.6989 |
3.0529 |
4.0602 |
2.7635 |
3.4339 |
2.5143 |
2.6975 |
| H2 |
1.0251 |
| 1.6328 |
2.0607 |
2.4984 |
2.3285 |
4.5826 |
4.8364 |
4.7050 |
5.5109 |
4.0092 |
5.0474 |
3.7305 |
4.2467 |
3.3911 |
3.5971 |
| H3 |
1.0249 |
1.6328 |
| 2.0658 |
2.4214 |
2.9454 |
4.2337 |
4.4511 |
4.7259 |
4.9857 |
2.8083 |
3.8449 |
2.2877 |
3.0365 |
2.8219 |
3.1547 |
| C4 |
1.4871 |
2.0607 |
2.0658 |
|
1.1137 |
1.1054 |
2.5357 |
2.8122 |
2.7814 |
3.5068 |
2.5635 |
3.5260 |
2.8536 |
2.8194 |
1.5484 |
2.1515 |
| H5 |
2.1837 |
2.4984 |
2.4214 |
1.1137 |
| 1.7827 |
2.7598 |
2.5756 |
3.1040 |
3.7841 |
2.8232 |
3.8200 |
3.2394 |
2.6254 |
2.1802 |
3.0729 |
| H6 |
2.0975 |
2.3285 |
2.9454 |
1.1054 |
1.7827 |
| 2.7225 |
3.1044 |
2.5052 |
3.7371 |
3.5072 |
4.3479 |
3.8556 |
3.8193 |
2.1693 |
2.4760 |
| C7 |
3.8650 |
4.5826 |
4.2337 |
2.5357 |
2.7598 |
2.7225 |
|
1.1061 |
1.1051 |
1.1044 |
2.5447 |
2.7688 |
3.5186 |
2.8298 |
1.5492 |
2.1764 |
| H8 |
4.2190 |
4.8364 |
4.4511 |
2.8122 |
2.5756 |
3.1044 |
1.1061 |
| 1.7859 |
1.7832 |
2.8151 |
3.1269 |
3.8496 |
2.6495 |
2.2037 |
3.1040 |
| H9 |
4.1399 |
4.7050 |
4.7259 |
2.7814 |
3.1040 |
2.5052 |
1.1051 |
1.7859 |
| 1.7847 |
3.5175 |
3.7902 |
4.3844 |
3.8482 |
2.2077 |
2.5312 |
| H10 |
4.6989 |
5.5109 |
4.9857 |
3.5068 |
3.7841 |
3.7371 |
1.1044 |
1.7832 |
1.7847 |
| 2.7900 |
2.5567 |
3.7939 |
3.1824 |
2.2023 |
2.5345 |
| C11 |
3.0529 |
4.0092 |
2.8083 |
2.5635 |
2.8232 |
3.5072 |
2.5447 |
2.8151 |
3.5175 |
2.7900 |
|
1.1046 |
1.1042 |
1.1069 |
1.5495 |
2.1700 |
| H12 |
4.0602 |
5.0474 |
3.8449 |
3.5260 |
3.8200 |
4.3479 |
2.7688 |
3.1269 |
3.7902 |
2.5567 |
1.1046 |
| 1.7777 |
1.7834 |
2.2006 |
2.5421 |
| H13 |
2.7635 |
3.7305 |
2.2877 |
2.8536 |
3.2394 |
3.8556 |
3.5186 |
3.8496 |
4.3844 |
3.7939 |
1.1042 |
1.7777 |
| 1.7921 |
2.2123 |
2.5088 |
| H14 |
3.4339 |
4.2467 |
3.0365 |
2.8194 |
2.6254 |
3.8193 |
2.8298 |
2.6495 |
3.8482 |
3.1824 |
1.1069 |
1.7834 |
1.7921 |
| 2.2023 |
3.0982 |
| C15 |
2.5143 |
3.3911 |
2.8219 |
1.5484 |
2.1802 |
2.1693 |
1.5492 |
2.2037 |
2.2077 |
2.2023 |
1.5495 |
2.2006 |
2.2123 |
2.2023 |
|
1.1047 |
| H16 |
2.6975 |
3.5971 |
3.1547 |
2.1515 |
3.0729 |
2.4760 |
2.1764 |
3.1040 |
2.5312 |
2.5345 |
2.1700 |
2.5421 |
2.5088 |
3.0982 |
1.1047 |
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Maximum atom distance is 5.5109Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
111.831 |
|
C4 |
C15 |
C7 |
109.892 |
|
C4 |
C15 |
C11 |
111.686 |
|
C7 |
C15 |
C11 |
110.417 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
113.425 |
|
N1 |
C4 |
H6 |
107.086 |
|
H2 |
N1 |
H3 |
105.593 |
|
H2 |
N1 |
C4 |
108.838 |
|
H3 |
N1 |
C4 |
109.267 |
|
C4 |
C15 |
H16 |
107.188 |
|
H5 |
C4 |
H6 |
106.897 |
|
H5 |
C4 |
C15 |
108.865 |
|
H6 |
C4 |
C15 |
108.500 |
|
C7 |
C15 |
H16 |
109.039 |
|
H8 |
C7 |
H9 |
107.738 |
|
H8 |
C7 |
H10 |
107.554 |
|
H8 |
C7 |
C15 |
111.084 |
|
H9 |
C7 |
H10 |
107.750 |
|
H9 |
C7 |
C15 |
111.458 |
|
H10 |
C7 |
C15 |
111.079 |
|
C11 |
C15 |
H16 |
108.521 |
|
H12 |
C11 |
H13 |
107.190 |
|
H12 |
C11 |
H14 |
107.498 |
|
H12 |
C11 |
C15 |
110.908 |
|
H13 |
C11 |
H14 |
108.293 |
|
H13 |
C11 |
C15 |
111.862 |
|
H14 |
C11 |
C15 |
110.904 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.