|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5927 |
1.3919 |
-0.2231 |
|
0.6385 |
1.3761 |
-0.1927 |
| H2 |
-0.1951 |
1.9565 |
0.0851 |
|
-0.1289 |
1.9594 |
0.1319 |
| H3 |
1.4150 |
1.8420 |
0.1745 |
|
1.4768 |
1.7888 |
0.2121 |
| N4 |
-2.1042 |
-0.1068 |
0.0338 |
|
-2.1065 |
-0.0369 |
0.0397 |
| H5 |
-2.1755 |
0.8260 |
-0.3631 |
|
-2.1477 |
0.9070 |
-0.3348 |
| H6 |
-2.2369 |
-0.0161 |
1.0398 |
|
-2.2329 |
0.0344 |
1.0481 |
| C7 |
-0.7720 |
-0.6846 |
-0.2374 |
|
-0.7953 |
-0.6525 |
-0.2503 |
| H8 |
-0.7819 |
-1.7026 |
0.1619 |
|
-0.8382 |
-1.6787 |
0.1249 |
| H9 |
-0.6585 |
-0.7525 |
-1.3221 |
|
-0.6877 |
-0.6984 |
-1.3368 |
| C10 |
1.7442 |
-0.7438 |
-0.0206 |
|
1.7181 |
-0.8012 |
-0.0451 |
| H11 |
1.6921 |
-1.7623 |
0.3724 |
|
1.6330 |
-1.8265 |
0.3240 |
| H12 |
1.8560 |
-0.7885 |
-1.1060 |
|
1.8249 |
-0.8241 |
-1.1317 |
| H13 |
2.6321 |
-0.2604 |
0.3965 |
|
2.6231 |
-0.3580 |
0.3798 |
| C14 |
0.4707 |
0.0310 |
0.3338 |
|
0.4725 |
0.0072 |
0.3325 |
| H15 |
0.3751 |
0.0468 |
1.4313 |
|
0.3810 |
0.0003 |
1.4305 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
N4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| N1 |
|
1.0171 |
1.0183 |
3.0960 |
2.8290 |
3.4036 |
2.4849 |
3.4079 |
2.7151 |
2.4348 |
3.3930 |
2.6702 |
2.6969 |
1.4755 |
2.1433 |
| H2 |
1.0171 |
| 1.6167 |
2.8115 |
2.3240 |
2.9953 |
2.7226 |
3.7066 |
3.0877 |
3.3262 |
4.1802 |
3.6279 |
3.6063 |
2.0525 |
2.4051 |
| H3 |
1.0183 |
1.6167 |
| 4.0252 |
3.7701 |
4.1879 |
3.3670 |
4.1702 |
3.6429 |
2.6139 |
3.6203 |
2.9587 |
2.4394 |
2.0487 |
2.4256 |
| N4 |
3.0960 |
2.8115 |
4.0252 |
|
1.0163 |
1.0188 |
1.4772 |
2.0763 |
2.0846 |
3.9011 |
4.1553 |
4.1770 |
4.7526 |
2.5959 |
2.8501 |
| H5 |
2.8290 |
2.3240 |
3.7701 |
1.0163 |
| 1.6374 |
2.0659 |
2.9346 |
2.3902 |
4.2363 |
4.7115 |
4.4059 |
4.9871 |
2.8496 |
3.2145 |
| H6 |
3.4036 |
2.9953 |
4.1879 |
1.0188 |
1.6374 |
| 2.0553 |
2.3941 |
2.9347 |
4.1837 |
4.3510 |
4.6854 |
4.9174 |
2.7985 |
2.6419 |
| C7 |
2.4849 |
2.7226 |
3.3670 |
1.4772 |
2.0659 |
2.0553 |
|
1.0935 |
1.0928 |
2.5262 |
2.7576 |
2.7698 |
3.4885 |
1.5435 |
2.1529 |
| H8 |
3.4079 |
3.7066 |
4.1702 |
2.0763 |
2.9346 |
2.3941 |
1.0935 |
| 1.7664 |
2.7081 |
2.4836 |
3.0662 |
3.7135 |
2.1456 |
2.4516 |
| H9 |
2.7151 |
3.0877 |
3.6429 |
2.0846 |
2.3902 |
2.9347 |
1.0928 |
1.7664 |
| 2.7326 |
3.0686 |
2.5240 |
3.7449 |
2.1520 |
3.0477 |
| C10 |
2.4348 |
3.3262 |
2.6139 |
3.9011 |
4.2363 |
4.1837 |
2.5262 |
2.7081 |
2.7326 |
|
1.0929 |
1.0921 |
1.0936 |
1.5322 |
2.1465 |
| H11 |
3.3930 |
4.1802 |
3.6203 |
4.1553 |
4.7115 |
4.3510 |
2.7576 |
2.4836 |
3.0686 |
1.0929 |
| 1.7778 |
1.7720 |
2.1700 |
2.4756 |
| H12 |
2.6702 |
3.6279 |
2.9587 |
4.1770 |
4.4059 |
4.6854 |
2.7698 |
3.0662 |
2.5240 |
1.0921 |
1.7778 |
| 1.7717 |
2.1596 |
3.0543 |
| H13 |
2.6969 |
3.6063 |
2.4394 |
4.7526 |
4.9871 |
4.9174 |
3.4885 |
3.7135 |
3.7449 |
1.0936 |
1.7720 |
1.7717 |
| 2.1819 |
2.5018 |
| C14 |
1.4755 |
2.0525 |
2.0487 |
2.5959 |
2.8496 |
2.7985 |
1.5435 |
2.1456 |
2.1520 |
1.5322 |
2.1700 |
2.1596 |
2.1819 |
|
1.1017 |
| H15 |
2.1433 |
2.4051 |
2.4256 |
2.8501 |
3.2145 |
2.6419 |
2.1529 |
2.4516 |
3.0477 |
2.1465 |
2.4756 |
3.0543 |
2.5018 |
1.1017 |
|
Maximum atom distance is 4.9871Å
between atoms H5 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C7 |
110.764 |
|
N1 |
C14 |
C10 |
108.080 |
|
N4 |
C7 |
C14 |
118.474 |
|
C7 |
C14 |
C10 |
110.435 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
111.708 |
|
H2 |
N1 |
H3 |
105.182 |
|
H2 |
N1 |
C14 |
109.486 |
|
H3 |
N1 |
C14 |
109.092 |
|
N4 |
C7 |
H8 |
106.792 |
|
N4 |
C7 |
H9 |
107.466 |
|
H5 |
N4 |
H6 |
107.145 |
|
H5 |
N4 |
C7 |
110.529 |
|
H6 |
N4 |
C7 |
109.487 |
|
C7 |
C14 |
H15 |
107.784 |
|
H8 |
C7 |
H9 |
107.795 |
|
H8 |
C7 |
C14 |
107.686 |
|
H9 |
C7 |
C14 |
108.211 |
|
C10 |
C14 |
H15 |
108.045 |
|
H11 |
C10 |
H12 |
108.905 |
|
H11 |
C10 |
H13 |
108.272 |
|
H11 |
C10 |
C14 |
110.388 |
|
H12 |
C10 |
H13 |
108.307 |
|
H12 |
C10 |
C14 |
109.613 |
|
H13 |
C10 |
C14 |
111.293 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.