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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5515 |
-1.2501 |
0.0000 |
|
-1.9875 |
-0.1405 |
0.0000 |
| C2 |
0.0886 |
-0.7942 |
0.0000 |
|
-0.6055 |
0.5214 |
0.0000 |
| C3 |
0.0000 |
0.7246 |
0.0000 |
|
0.4933 |
-0.5308 |
0.0000 |
| N4 |
-1.4578 |
1.1779 |
0.0000 |
|
1.8697 |
0.1296 |
0.0000 |
| H5 |
1.5990 |
-2.3399 |
0.0000 |
|
-2.7642 |
0.6255 |
0.0000 |
| H6 |
2.0798 |
-0.8915 |
0.8868 |
|
-2.1303 |
-0.7628 |
0.8868 |
| H7 |
2.0798 |
-0.8915 |
-0.8868 |
|
-2.1303 |
-0.7628 |
-0.8868 |
| H8 |
-0.4229 |
-1.1931 |
0.8836 |
|
-0.5024 |
1.1618 |
0.8836 |
| H9 |
-0.4229 |
-1.1931 |
-0.8836 |
|
-0.5024 |
1.1618 |
-0.8836 |
| H10 |
0.4524 |
1.1676 |
0.8883 |
|
0.4635 |
-1.1632 |
0.8883 |
| H11 |
0.4524 |
1.1676 |
-0.8883 |
|
0.4635 |
-1.1632 |
-0.8883 |
| H12 |
-1.9533 |
0.8230 |
-0.8260 |
|
1.9911 |
0.7269 |
-0.8260 |
| H13 |
-1.9533 |
0.8230 |
0.8260 |
|
1.9911 |
0.7269 |
0.8260 |
| H14 |
-1.5464 |
2.2007 |
0.0000 |
|
2.6309 |
-0.5593 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5323 |
2.5113 |
3.8667 |
1.0908 |
1.0928 |
1.0928 |
2.1638 |
2.1638 |
2.8004 |
2.8004 |
4.1550 |
4.1550 |
4.6373 |
| C2 |
1.5323 |
|
1.5213 |
2.5061 |
2.1611 |
2.1819 |
2.1819 |
1.0961 |
1.0961 |
2.1840 |
2.1840 |
2.7326 |
2.7326 |
3.4121 |
| C3 |
2.5113 |
1.5213 |
|
1.5267 |
3.4566 |
2.7791 |
2.7791 |
2.1534 |
2.1534 |
1.0908 |
1.0908 |
2.1231 |
2.1231 |
2.1378 |
| N4 |
3.8667 |
2.5061 |
1.5267 |
| 4.6604 |
4.1933 |
4.1933 |
2.7337 |
2.7337 |
2.1066 |
2.1066 |
1.0265 |
1.0265 |
1.0266 |
| H5 |
1.0908 |
2.1611 |
3.4566 |
4.6604 |
| 1.7651 |
1.7651 |
2.4867 |
2.4867 |
3.7956 |
3.7956 |
4.8275 |
4.8275 |
5.5236 |
| H6 |
1.0928 |
2.1819 |
2.7791 |
4.1933 |
1.7651 |
| 1.7736 |
2.5207 |
3.0803 |
2.6246 |
3.1684 |
4.7052 |
4.3828 |
4.8474 |
| H7 |
1.0928 |
2.1819 |
2.7791 |
4.1933 |
1.7651 |
1.7736 |
| 3.0803 |
2.5207 |
3.1684 |
2.6246 |
4.3828 |
4.7052 |
4.8474 |
| H8 |
2.1638 |
1.0961 |
2.1534 |
2.7337 |
2.4867 |
2.5207 |
3.0803 |
| 1.7672 |
2.5177 |
3.0786 |
3.0544 |
2.5318 |
3.6825 |
| H9 |
2.1638 |
1.0961 |
2.1534 |
2.7337 |
2.4867 |
3.0803 |
2.5207 |
1.7672 |
| 3.0786 |
2.5177 |
2.5318 |
3.0544 |
3.6825 |
| H10 |
2.8004 |
2.1840 |
1.0908 |
2.1066 |
3.7956 |
2.6246 |
3.1684 |
2.5177 |
3.0786 |
| 1.7765 |
2.9740 |
2.4310 |
2.4189 |
| H11 |
2.8004 |
2.1840 |
1.0908 |
2.1066 |
3.7956 |
3.1684 |
2.6246 |
3.0786 |
2.5177 |
1.7765 |
| 2.4310 |
2.9740 |
2.4189 |
| H12 |
4.1550 |
2.7326 |
2.1231 |
1.0265 |
4.8275 |
4.7052 |
4.3828 |
3.0544 |
2.5318 |
2.9740 |
2.4310 |
| 1.6519 |
1.6570 |
| H13 |
4.1550 |
2.7326 |
2.1231 |
1.0265 |
4.8275 |
4.3828 |
4.7052 |
2.5318 |
3.0544 |
2.4310 |
2.9740 |
1.6519 |
| 1.6570 |
| H14 |
4.6373 |
3.4121 |
2.1378 |
1.0266 |
5.5236 |
4.8474 |
4.8474 |
3.6825 |
3.6825 |
2.4189 |
2.4189 |
1.6570 |
1.6570 |
|
Maximum atom distance is 5.5236Å
between atoms H5 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.651 |
|
C2 |
C3 |
N4 |
110.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.706 |
|
C1 |
C2 |
H9 |
109.706 |
|
C2 |
C1 |
H5 |
109.808 |
|
C2 |
C1 |
H6 |
111.338 |
|
C2 |
C1 |
H7 |
111.338 |
|
C2 |
C3 |
H10 |
112.412 |
|
C2 |
C3 |
H11 |
112.412 |
|
C3 |
C2 |
H8 |
109.641 |
|
C3 |
C2 |
H9 |
109.641 |
|
C3 |
N4 |
H12 |
110.994 |
|
C3 |
N4 |
H13 |
110.994 |
|
C3 |
N4 |
H14 |
112.223 |
|
N4 |
C3 |
H10 |
105.986 |
|
N4 |
C3 |
H11 |
105.986 |
|
H5 |
C1 |
H6 |
107.869 |
|
H5 |
C1 |
H7 |
107.869 |
|
H6 |
C1 |
H7 |
108.490 |
|
H8 |
C2 |
H9 |
107.435 |
|
H10 |
C3 |
H11 |
109.039 |
|
H12 |
N4 |
H13 |
107.151 |
|
H12 |
N4 |
H14 |
107.627 |
|
H13 |
N4 |
H14 |
107.627 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.