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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 CHONH2 (formamide)
1A Non-Planar
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
MP2=FULL/cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1616 |
0.3885 |
0.0013 |
|
-0.1695 |
0.3851 |
0.0010 |
O2 |
1.2022 |
-0.2456 |
0.0084 |
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-1.1969 |
-0.2699 |
0.0138 |
N3 |
-1.0934 |
-0.1601 |
-0.0540 |
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1.0962 |
-0.1380 |
-0.0580 |
H4 |
0.1232 |
1.5037 |
-0.0003 |
|
-0.1538 |
1.5009 |
-0.0036 |
H5 |
-1.1646 |
-1.1594 |
0.1090 |
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1.1883 |
-1.1352 |
0.1072 |
H6 |
-1.8917 |
0.4102 |
0.1947 |
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1.8838 |
0.4490 |
0.1860 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 |
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1.2185 |
1.3708 |
1.1159 |
2.0412 |
2.0625 |
O2 |
1.2185 |
| 2.2980 |
2.0553 |
2.5390 |
3.1681 |
N3 |
1.3708 |
2.2980 |
| 2.0619 |
1.0150 |
1.0121 |
H4 |
1.1159 |
2.0553 |
2.0619 |
| 2.9601 |
2.3008 |
H5 |
2.0412 |
2.5390 |
1.0150 |
2.9601 |
| 1.7320 |
H6 |
2.0625 |
3.1681 |
1.0121 |
2.3008 |
1.7320 |
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Maximum atom distance is 3.1681Å
between atoms O2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
125.016 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.853 |
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C1 |
N3 |
H6 |
119.127 |
O2 |
C1 |
H4 |
123.327 |
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N3 |
C1 |
H4 |
111.617 |
H5 |
N3 |
H6 |
117.387 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.