|
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 NHCHNH2 (aminomethanimine)
1A C1
1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N
wB97X-D/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1216 |
0.4165 |
0.0020 |
|
0.1084 |
0.4201 |
0.0057 |
| N2 |
-1.1450 |
-0.1705 |
0.0142 |
|
-1.1392 |
-0.2064 |
-0.0025 |
| N3 |
1.1561 |
-0.3282 |
-0.0110 |
|
1.1659 |
-0.2917 |
0.0033 |
| H4 |
0.1614 |
1.4806 |
-0.0141 |
|
0.1150 |
1.4850 |
-0.0046 |
| H5 |
-1.8941 |
0.4816 |
-0.0476 |
|
-1.9075 |
0.4222 |
-0.0713 |
| H6 |
-1.0850 |
-1.1662 |
-0.0183 |
|
-1.0475 |
-1.1995 |
-0.0391 |
| H7 |
2.0110 |
0.1958 |
0.0465 |
|
2.0030 |
0.2585 |
0.0751 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3960 |
1.2747 |
1.0650 |
2.0173 |
1.9903 |
1.9028 |
| N2 |
1.3960 |
| 2.3066 |
2.1056 |
0.9951 |
0.9981 |
3.1773 |
| N3 |
1.2747 |
2.3066 |
| 2.0642 |
3.1560 |
2.3927 |
1.0043 |
| H4 |
1.0650 |
2.1056 |
2.0642 |
| 2.2856 |
2.9256 |
2.2528 |
| H5 |
2.0173 |
0.9951 |
3.1560 |
2.2856 |
| 1.8360 |
3.9166 |
| H6 |
1.9903 |
0.9981 |
2.3927 |
2.9256 |
1.8360 |
| 3.3830 |
| H7 |
1.9028 |
3.1773 |
1.0043 |
2.2528 |
3.9166 |
3.3830 |
|
Maximum atom distance is 3.9166Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
119.393 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
114.013 |
|
C1 |
N2 |
H6 |
111.388 |
|
C1 |
N3 |
H7 |
112.672 |
|
N2 |
C1 |
H4 |
117.012 |
|
N3 |
C1 |
H4 |
123.585 |
|
H5 |
N2 |
H6 |
134.185 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.