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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HCONHCH3 (N-methylformamide)
1A' C1 cis
1910171554
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) INChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8628 |
0.4339 |
0.0044 |
|
-0.8889 |
0.3776 |
0.0066 |
| O2 |
1.3693 |
-0.6705 |
-0.0003 |
|
-1.3234 |
-0.7570 |
-0.0024 |
| N3 |
-0.4701 |
0.6566 |
-0.0198 |
|
0.4270 |
0.6855 |
-0.0173 |
| C4 |
-1.4176 |
-0.4394 |
0.0047 |
|
1.4428 |
-0.3476 |
0.0022 |
| H5 |
1.4522 |
1.3700 |
0.0175 |
|
-1.5371 |
1.2739 |
0.0238 |
| H6 |
-0.8020 |
1.6026 |
0.0557 |
|
0.6976 |
1.6505 |
0.0620 |
| H7 |
-2.4147 |
-0.0548 |
-0.2173 |
|
2.4131 |
0.1010 |
-0.2187 |
| H8 |
-1.1390 |
-1.1791 |
-0.7495 |
|
1.2117 |
-1.1006 |
-0.7548 |
| H9 |
-1.4319 |
-0.9375 |
0.9801 |
|
1.4898 |
-0.8477 |
0.9756 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2150 |
1.3516 |
2.4419 |
1.1063 |
2.0347 |
3.3212 |
2.6790 |
2.8458 |
| O2 |
1.2150 |
| 2.2682 |
2.7964 |
2.0423 |
3.1440 |
3.8399 |
2.6666 |
2.9797 |
| N3 |
1.3516 |
2.2682 |
|
1.4490 |
2.0507 |
1.0054 |
2.0801 |
2.0856 |
2.1133 |
| C4 |
2.4419 |
2.7964 |
1.4490 |
| 3.3926 |
2.1334 |
1.0915 |
1.0925 |
1.0954 |
| H5 |
1.1063 |
2.0423 |
2.0507 |
3.3926 |
| 2.2665 |
4.1277 |
3.7149 |
3.8169 |
| H6 |
2.0347 |
3.1440 |
1.0054 |
2.1334 |
2.2665 |
| 2.3287 |
2.9155 |
2.7755 |
| H7 |
3.3212 |
3.8399 |
2.0801 |
1.0915 |
4.1277 |
2.3287 |
| 1.7818 |
1.7830 |
| H8 |
2.6790 |
2.6666 |
2.0856 |
1.0925 |
3.7149 |
2.9155 |
1.7818 |
| 1.7708 |
| H9 |
2.8458 |
2.9797 |
2.1133 |
1.0954 |
3.8169 |
2.7755 |
1.7830 |
1.7708 |
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Maximum atom distance is 4.1277Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.328 |
|
O2 |
C1 |
N3 |
124.108 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.636 |
|
O2 |
C1 |
H5 |
123.170 |
|
N3 |
C1 |
H5 |
112.719 |
|
N3 |
C4 |
H7 |
109.113 |
|
N3 |
C4 |
H8 |
109.496 |
|
N3 |
C4 |
H9 |
111.562 |
|
C4 |
N3 |
H6 |
119.642 |
|
H7 |
C4 |
H8 |
109.337 |
|
H7 |
C4 |
H9 |
109.233 |
|
H8 |
C4 |
H9 |
108.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.