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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 C3H10N2 (1,2-Diaminopropane)
1A C1
1910171554
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3 INChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5076 |
1.3946 |
-0.2196 |
|
-0.4601 |
1.4158 |
-0.1865 |
| H2 |
-0.2752 |
1.9382 |
0.1337 |
|
0.3419 |
1.9242 |
0.1762 |
| H3 |
1.3491 |
1.8752 |
0.0868 |
|
-1.2838 |
1.9178 |
0.1335 |
| N4 |
-2.0652 |
-0.1327 |
0.0376 |
|
2.0596 |
-0.2041 |
0.0276 |
| H5 |
-2.1678 |
0.7563 |
-0.4421 |
|
2.1912 |
0.6914 |
-0.4325 |
| H6 |
-2.1956 |
0.0384 |
1.0313 |
|
2.1984 |
-0.0600 |
1.0244 |
| C7 |
-0.7482 |
-0.7181 |
-0.2275 |
|
0.7226 |
-0.7379 |
-0.2461 |
| H8 |
-0.7425 |
-1.7383 |
0.1765 |
|
0.6830 |
-1.7662 |
0.1349 |
| H9 |
-0.6323 |
-0.7969 |
-1.3150 |
|
0.6011 |
-0.7882 |
-1.3347 |
| C10 |
1.7639 |
-0.6964 |
-0.0236 |
|
-1.7868 |
-0.6350 |
-0.0332 |
| H11 |
1.7493 |
-1.7235 |
0.3550 |
|
-1.8064 |
-1.6703 |
0.3222 |
| H12 |
1.8915 |
-0.7258 |
-1.1111 |
|
-1.9182 |
-0.6355 |
-1.1206 |
| H13 |
2.6366 |
-0.1928 |
0.4074 |
|
-2.6406 |
-0.1117 |
0.4120 |
| C14 |
0.4708 |
0.0311 |
0.3364 |
|
-0.4686 |
0.0396 |
0.3386 |
| H15 |
0.3712 |
0.0365 |
1.4394 |
|
-0.3659 |
0.0167 |
1.4411 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| N1 |
|
1.0165 |
1.0163 |
3.0031 |
2.7595 |
3.2729 |
2.4578 |
3.3963 |
2.7023 |
2.4472 |
3.4051 |
2.6844 |
2.7287 |
1.4730 |
2.1483 |
| H2 |
1.0165 |
| 1.6262 |
2.7390 |
2.3044 |
2.8466 |
2.7222 |
3.7063 |
3.1156 |
3.3353 |
4.1900 |
3.6526 |
3.6188 |
2.0579 |
2.3957 |
| H3 |
1.0163 |
1.6262 |
| 3.9613 |
3.7283 |
4.1026 |
3.3500 |
4.1761 |
3.6099 |
2.6072 |
3.6308 |
2.9145 |
2.4571 |
2.0578 |
2.4833 |
| N4 |
3.0031 |
2.7390 |
3.9613 |
|
1.0153 |
1.0167 |
1.4654 |
2.0848 |
2.0794 |
3.8709 |
4.1451 |
4.1625 |
4.7168 |
2.5588 |
2.8160 |
| H5 |
2.7595 |
2.3044 |
3.7283 |
1.0153 |
| 1.6392 |
2.0579 |
2.9388 |
2.3520 |
4.2123 |
4.7041 |
4.3728 |
4.9704 |
2.8450 |
3.2411 |
| H6 |
3.2729 |
2.8466 |
4.1026 |
1.0167 |
1.6392 |
| 2.0620 |
2.4492 |
2.9405 |
4.1630 |
4.3732 |
4.6774 |
4.8779 |
2.7555 |
2.5991 |
| C7 |
2.4578 |
2.7222 |
3.3500 |
1.4654 |
2.0579 |
2.0620 |
|
1.0973 |
1.0965 |
2.5205 |
2.7546 |
2.7836 |
3.4837 |
1.5379 |
2.1450 |
| H8 |
3.3963 |
3.7063 |
4.1761 |
2.0848 |
2.9388 |
2.4492 |
1.0973 |
| 1.7671 |
2.7217 |
2.4983 |
3.1017 |
3.7230 |
2.1514 |
2.4464 |
| H9 |
2.7023 |
3.1156 |
3.6099 |
2.0794 |
2.3520 |
2.9405 |
1.0965 |
1.7671 |
| 2.7239 |
3.0528 |
2.5330 |
3.7440 |
2.1516 |
3.0477 |
| C10 |
2.4472 |
3.3353 |
2.6072 |
3.8709 |
4.2123 |
4.1630 |
2.5205 |
2.7217 |
2.7239 |
|
1.0948 |
1.0953 |
1.0959 |
1.5268 |
2.1488 |
| H11 |
3.4051 |
4.1900 |
3.6308 |
4.1451 |
4.7041 |
4.3732 |
2.7546 |
2.4983 |
3.0528 |
1.0948 |
| 1.7790 |
1.7701 |
2.1711 |
2.4845 |
| H12 |
2.6844 |
3.6526 |
2.9145 |
4.1625 |
4.3728 |
4.6774 |
2.7836 |
3.1017 |
2.5330 |
1.0953 |
1.7790 |
| 1.7735 |
2.1648 |
3.0655 |
| H13 |
2.7287 |
3.6188 |
2.4571 |
4.7168 |
4.9704 |
4.8779 |
3.4837 |
3.7230 |
3.7440 |
1.0959 |
1.7701 |
1.7735 |
| 2.1785 |
2.5000 |
| C14 |
1.4730 |
2.0579 |
2.0578 |
2.5588 |
2.8450 |
2.7555 |
1.5379 |
2.1514 |
2.1516 |
1.5268 |
2.1711 |
2.1648 |
2.1785 |
|
1.1075 |
| H15 |
2.1483 |
2.3957 |
2.4833 |
2.8160 |
3.2411 |
2.5991 |
2.1450 |
2.4464 |
3.0477 |
2.1488 |
2.4845 |
3.0655 |
2.5000 |
1.1075 |
|
Maximum atom distance is 4.9704Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C7 |
109.410 |
|
N1 |
C14 |
C10 |
109.322 |
|
N4 |
C7 |
C14 |
116.837 |
|
C7 |
C14 |
C10 |
110.656 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
111.941 |
|
H2 |
N1 |
H3 |
106.262 |
|
H2 |
N1 |
C14 |
110.160 |
|
H3 |
N1 |
C14 |
110.161 |
|
N4 |
C7 |
H8 |
108.024 |
|
N4 |
C7 |
H9 |
107.648 |
|
H5 |
N4 |
H6 |
107.548 |
|
H5 |
N4 |
C7 |
110.794 |
|
H6 |
N4 |
C7 |
111.059 |
|
C7 |
C14 |
H15 |
107.234 |
|
H8 |
C7 |
H9 |
107.323 |
|
H8 |
C7 |
C14 |
108.287 |
|
H9 |
C7 |
C14 |
108.356 |
|
C10 |
C14 |
H15 |
108.262 |
|
H11 |
C10 |
H12 |
108.644 |
|
H11 |
C10 |
H13 |
107.799 |
|
H11 |
C10 |
C14 |
110.745 |
|
H12 |
C10 |
H13 |
108.067 |
|
H12 |
C10 |
C14 |
110.216 |
|
H13 |
C10 |
C14 |
111.271 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.