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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 NHCHNH2 (aminomethanimine)
1A C1
1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1224 |
0.3938 |
-0.0024 |
|
0.1352 |
0.3896 |
-0.0006 |
| N2 |
1.1372 |
-0.1469 |
-0.0727 |
|
-1.1400 |
-0.1099 |
-0.0922 |
| N3 |
-1.1713 |
-0.3336 |
0.0175 |
|
1.1593 |
-0.3715 |
0.0379 |
| H4 |
-0.1089 |
1.4928 |
-0.0133 |
|
0.1577 |
1.4885 |
-0.0126 |
| H5 |
1.9013 |
0.3930 |
0.3055 |
|
-1.8925 |
0.4550 |
0.2724 |
| H6 |
1.1826 |
-1.1412 |
0.1120 |
|
-1.2209 |
-1.1020 |
0.0925 |
| H7 |
-2.0024 |
0.2556 |
-0.0029 |
|
2.0094 |
0.1904 |
0.0314 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3726 |
1.2766 |
1.0991 |
2.0470 |
2.0181 |
1.8851 |
| N2 |
1.3726 |
| 2.3178 |
2.0604 |
1.0091 |
1.0124 |
3.1661 |
| N3 |
1.2766 |
2.3178 |
| 2.1131 |
3.1704 |
2.4904 |
1.0190 |
| H4 |
1.0991 |
2.0604 |
2.1131 |
| 2.3135 |
2.9363 |
2.2618 |
| H5 |
2.0470 |
1.0091 |
3.1704 |
2.3135 |
| 1.7052 |
3.9183 |
| H6 |
2.0181 |
1.0124 |
2.4904 |
2.9363 |
1.7052 |
| 3.4798 |
| H7 |
1.8851 |
3.1661 |
1.0190 |
2.2618 |
3.9183 |
3.4798 |
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Maximum atom distance is 3.9183Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
122.030 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
117.706 |
|
C1 |
N2 |
H6 |
114.751 |
|
C1 |
N3 |
H7 |
109.897 |
|
N2 |
C1 |
H4 |
112.465 |
|
N3 |
C1 |
H4 |
125.447 |
|
H5 |
N2 |
H6 |
115.034 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.