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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 CH7N3 (triaminomethane)
1A C3
1910171554
InChI=1S/CH7N3/c2-1(3)4/h1H,2-4H2 INChIKey=
mPW1PW91/6-31G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3625 |
|
-0.0000 |
0.0000 |
0.3625 |
| H2 |
0.0000 |
0.0000 |
1.4585 |
|
-0.0000 |
0.0000 |
1.4585 |
| N3 |
0.0000 |
1.3931 |
-0.0545 |
|
-1.3359 |
0.3951 |
-0.0545 |
| N4 |
1.2065 |
-0.6966 |
-0.0545 |
|
1.0101 |
0.9594 |
-0.0545 |
| N5 |
-1.2065 |
-0.6966 |
-0.0545 |
|
0.3258 |
-1.3545 |
-0.0545 |
| H6 |
0.8733 |
1.8228 |
0.2423 |
|
-1.5003 |
1.3544 |
0.2423 |
| H7 |
1.1419 |
-1.6677 |
0.2423 |
|
1.9231 |
0.6221 |
0.2423 |
| H8 |
-2.0152 |
-0.1550 |
0.2423 |
|
-0.4228 |
-1.9765 |
0.2423 |
| H9 |
-0.0075 |
1.4393 |
-1.0723 |
|
-1.3823 |
0.4010 |
-1.0723 |
| H10 |
1.2502 |
-0.7132 |
-1.0723 |
|
1.0384 |
0.9966 |
-1.0723 |
| H11 |
-1.2427 |
-0.7261 |
-1.0723 |
|
0.3439 |
-1.3976 |
-1.0723 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0959 |
1.4542 |
1.4542 |
1.4542 |
2.0248 |
2.0248 |
2.0248 |
2.0323 |
2.0323 |
2.0323 |
| H2 |
1.0959 |
| 2.0566 |
2.0566 |
2.0566 |
2.3589 |
2.3589 |
2.3589 |
2.9114 |
2.9114 |
2.9114 |
| N3 |
1.4542 |
2.0566 |
| 2.4130 |
2.4130 |
1.0176 |
3.2804 |
2.5585 |
1.0189 |
2.6524 |
2.6592 |
| N4 |
1.4542 |
2.0566 |
2.4130 |
| 2.4130 |
2.5585 |
1.0176 |
3.2804 |
2.6592 |
1.0189 |
2.6524 |
| N5 |
1.4542 |
2.0566 |
2.4130 |
2.4130 |
| 3.2804 |
2.5585 |
1.0176 |
2.6524 |
2.6592 |
1.0189 |
| H6 |
2.0248 |
2.3589 |
1.0176 |
2.5585 |
3.2804 |
| 3.5008 |
3.5008 |
1.6282 |
2.8812 |
3.5641 |
| H7 |
2.0248 |
2.3589 |
3.2804 |
1.0176 |
2.5585 |
3.5008 |
| 3.5008 |
3.5641 |
1.6282 |
2.8812 |
| H8 |
2.0248 |
2.3589 |
2.5585 |
3.2804 |
1.0176 |
3.5008 |
3.5008 |
| 2.8812 |
3.5641 |
1.6282 |
| H9 |
2.0323 |
2.9114 |
1.0189 |
2.6592 |
2.6524 |
1.6282 |
3.5641 |
2.8812 |
| 2.4929 |
2.4929 |
| H10 |
2.0323 |
2.9114 |
2.6524 |
1.0189 |
2.6592 |
2.8812 |
1.6282 |
3.5641 |
2.4929 |
| 2.4929 |
| H11 |
2.0323 |
2.9114 |
2.6592 |
2.6524 |
1.0189 |
3.5641 |
2.8812 |
1.6282 |
2.4929 |
2.4929 |
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Maximum atom distance is 3.5641Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.127 |
|
N3 |
C1 |
N5 |
112.127 |
|
N4 |
C1 |
N5 |
112.127 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.714 |
|
C1 |
N3 |
H9 |
109.257 |
|
C1 |
N4 |
H7 |
108.714 |
|
C1 |
N4 |
H10 |
109.257 |
|
C1 |
N5 |
H8 |
108.714 |
|
C1 |
N5 |
H11 |
109.257 |
|
H2 |
C1 |
N3 |
106.664 |
|
H2 |
C1 |
N4 |
106.664 |
|
H2 |
C1 |
N5 |
106.664 |
|
H6 |
N3 |
H9 |
106.174 |
|
H7 |
N4 |
H10 |
106.174 |
|
H8 |
N5 |
H11 |
106.174 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.