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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 CH3NO2 (Methane, nitro-)
1A' CS Os out of place
1910171554
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N
mPW1PW91/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0016 |
-1.3256 |
0.0000 |
|
-1.3256 |
0.0000 |
-0.0005 |
N2 |
-0.0122 |
0.1629 |
0.0000 |
|
0.1629 |
0.0000 |
-0.0119 |
H3 |
1.0446 |
-1.6431 |
0.0000 |
|
-1.6448 |
0.0000 |
1.0420 |
H4 |
-0.4978 |
-1.6641 |
0.9027 |
|
-1.6633 |
0.9027 |
-0.5004 |
H5 |
-0.4978 |
-1.6641 |
-0.9027 |
|
-1.6633 |
-0.9027 |
-0.5004 |
O6 |
0.0016 |
0.7366 |
-1.1099 |
|
0.7366 |
-1.1099 |
0.0028 |
O7 |
0.0016 |
0.7366 |
1.1099 |
|
0.7366 |
1.1099 |
0.0028 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4885 |
1.0903 |
1.0858 |
1.0858 |
2.3419 |
2.3419 |
N2 |
1.4885 |
| 2.0925 |
2.0949 |
2.0949 |
1.2495 |
1.2495 |
H3 |
1.0903 |
2.0925 |
| 1.7873 |
1.7873 |
2.8253 |
2.8253 |
H4 |
1.0858 |
2.0949 |
1.7873 |
| 1.8055 |
3.1723 |
2.4608 |
H5 |
1.0858 |
2.0949 |
1.7873 |
1.8055 |
| 2.4608 |
3.1723 |
O6 |
2.3419 |
1.2495 |
2.8253 |
3.1723 |
2.4608 |
| 2.2198 |
O7 |
2.3419 |
1.2495 |
2.8253 |
2.4608 |
3.1723 |
2.2198 |
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Maximum atom distance is 3.1723Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
117.325 |
|
C1 |
N2 |
O7 |
117.325 |
O6 |
N2 |
O7 |
125.317 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
107.463 |
|
N2 |
C1 |
H4 |
107.908 |
N2 |
C1 |
H5 |
107.908 |
|
H3 |
C1 |
H4 |
110.439 |
H3 |
C1 |
H5 |
110.439 |
|
H4 |
C1 |
H5 |
112.489 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.