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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 C3H7NH3+ (n-propylamine, protonated)
1A' CS
1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1 INChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-O
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5444 |
-1.2510 |
0.0000 |
|
-1.9834 |
-0.1281 |
0.0000 |
| C2 |
0.0858 |
-0.7919 |
0.0000 |
|
-0.6001 |
0.5237 |
0.0000 |
| C3 |
0.0000 |
0.7248 |
0.0000 |
|
0.4916 |
-0.5326 |
0.0000 |
| N4 |
-1.4497 |
1.1756 |
0.0000 |
|
1.8627 |
0.1193 |
0.0000 |
| H5 |
1.5925 |
-2.3373 |
0.0000 |
|
-2.7555 |
0.6374 |
0.0000 |
| H6 |
2.0673 |
-0.8892 |
0.8848 |
|
-2.1222 |
-0.7487 |
0.8848 |
| H7 |
2.0673 |
-0.8892 |
-0.8848 |
|
-2.1222 |
-0.7487 |
-0.8848 |
| H8 |
-0.4259 |
-1.1818 |
0.8831 |
|
-0.4886 |
1.1573 |
0.8831 |
| H9 |
-0.4259 |
-1.1818 |
-0.8831 |
|
-0.4886 |
1.1573 |
-0.8831 |
| H10 |
0.4523 |
1.1618 |
0.8873 |
|
0.4556 |
-1.1605 |
0.8873 |
| H11 |
0.4523 |
1.1618 |
-0.8873 |
|
0.4556 |
-1.1605 |
-0.8873 |
| H12 |
-1.9396 |
0.8210 |
-0.8222 |
|
1.9822 |
0.7122 |
-0.8222 |
| H13 |
-1.9396 |
0.8210 |
0.8222 |
|
1.9822 |
0.7122 |
0.8222 |
| H14 |
-1.5336 |
2.1926 |
0.0000 |
|
2.6140 |
-0.5711 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5292 |
2.5078 |
3.8540 |
1.0873 |
1.0896 |
1.0896 |
2.1602 |
2.1602 |
2.7931 |
2.7931 |
4.1361 |
4.1361 |
4.6187 |
| C2 |
1.5292 |
|
1.5191 |
2.4957 |
2.1584 |
2.1723 |
2.1723 |
1.0926 |
1.0926 |
2.1768 |
2.1768 |
2.7165 |
2.7165 |
3.3955 |
| C3 |
2.5078 |
1.5191 |
|
1.5182 |
3.4515 |
2.7680 |
2.7680 |
2.1439 |
2.1439 |
1.0876 |
1.0876 |
2.1089 |
2.1089 |
2.1228 |
| N4 |
3.8540 |
2.4957 |
1.5182 |
| 4.6471 |
4.1732 |
4.1732 |
2.7177 |
2.7177 |
2.0988 |
2.0988 |
1.0207 |
1.0207 |
1.0204 |
| H5 |
1.0873 |
2.1584 |
3.4515 |
4.6471 |
| 1.7622 |
1.7622 |
2.4877 |
2.4877 |
3.7856 |
3.7856 |
4.8090 |
4.8090 |
5.5038 |
| H6 |
1.0896 |
2.1723 |
2.7680 |
4.1732 |
1.7622 |
| 1.7696 |
2.5103 |
3.0704 |
2.6105 |
3.1552 |
4.6791 |
4.3571 |
4.8215 |
| H7 |
1.0896 |
2.1723 |
2.7680 |
4.1732 |
1.7622 |
1.7696 |
| 3.0704 |
2.5103 |
3.1552 |
2.6105 |
4.3571 |
4.6791 |
4.8215 |
| H8 |
2.1602 |
1.0926 |
2.1439 |
2.7177 |
2.4877 |
2.5103 |
3.0704 |
| 1.7662 |
2.5028 |
3.0656 |
3.0349 |
2.5113 |
3.6597 |
| H9 |
2.1602 |
1.0926 |
2.1439 |
2.7177 |
2.4877 |
3.0704 |
2.5103 |
1.7662 |
| 3.0656 |
2.5028 |
2.5113 |
3.0349 |
3.6597 |
| H10 |
2.7931 |
2.1768 |
1.0876 |
2.0988 |
3.7856 |
2.6105 |
3.1552 |
2.5028 |
3.0656 |
| 1.7745 |
2.9597 |
2.4170 |
2.4070 |
| H11 |
2.7931 |
2.1768 |
1.0876 |
2.0988 |
3.7856 |
3.1552 |
2.6105 |
3.0656 |
2.5028 |
1.7745 |
| 2.4170 |
2.9597 |
2.4070 |
| H12 |
4.1361 |
2.7165 |
2.1089 |
1.0207 |
4.8090 |
4.6791 |
4.3571 |
3.0349 |
2.5113 |
2.9597 |
2.4170 |
| 1.6444 |
1.6499 |
| H13 |
4.1361 |
2.7165 |
2.1089 |
1.0207 |
4.8090 |
4.3571 |
4.6791 |
2.5113 |
3.0349 |
2.4170 |
2.9597 |
1.6444 |
| 1.6499 |
| H14 |
4.6187 |
3.3955 |
2.1228 |
1.0204 |
5.5038 |
4.8215 |
4.8215 |
3.6597 |
3.6597 |
2.4070 |
2.4070 |
1.6499 |
1.6499 |
|
Maximum atom distance is 5.5038Å
between atoms H5 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.711 |
|
C2 |
C3 |
N4 |
110.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.846 |
|
C1 |
C2 |
H9 |
109.846 |
|
C2 |
C1 |
H5 |
110.013 |
|
C2 |
C1 |
H6 |
110.983 |
|
C2 |
C1 |
H7 |
110.983 |
|
C2 |
C3 |
H10 |
112.191 |
|
C2 |
C3 |
H11 |
112.191 |
|
C3 |
C2 |
H8 |
109.264 |
|
C3 |
C2 |
H9 |
109.264 |
|
C3 |
N4 |
H12 |
110.803 |
|
C3 |
N4 |
H13 |
110.803 |
|
C3 |
N4 |
H14 |
111.990 |
|
N4 |
C3 |
H10 |
106.129 |
|
N4 |
C3 |
H11 |
106.129 |
|
H5 |
C1 |
H6 |
108.090 |
|
H5 |
C1 |
H7 |
108.090 |
|
H6 |
C1 |
H7 |
108.585 |
|
H8 |
C2 |
H9 |
107.855 |
|
H10 |
C3 |
H11 |
109.339 |
|
H12 |
N4 |
H13 |
107.325 |
|
H12 |
N4 |
H14 |
107.867 |
|
H13 |
N4 |
H14 |
107.867 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.