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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 HCONH2CN2H4 (formamide aminomethanimine dimer)
1A C1
1910171554
InChI=1S/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1- INChIKey=QJIDZIDMDYHMLH-IWQZZHSRSA-N
MP2/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0369 |
-1.2967 |
0.0000 |
|
0.0706 |
-1.2953 |
-0.0017 |
| N2 |
-1.0423 |
-1.5313 |
0.0000 |
|
1.0817 |
-1.5037 |
0.0016 |
| N3 |
1.7223 |
-0.6465 |
0.0000 |
|
-1.7049 |
-0.6910 |
-0.0070 |
| C4 |
-1.9745 |
-0.5689 |
0.0000 |
|
1.9886 |
-0.5174 |
0.0062 |
| O5 |
-1.7456 |
0.6416 |
0.0000 |
|
1.7283 |
0.6867 |
0.0071 |
| C6 |
1.9597 |
0.6239 |
0.0000 |
|
-1.9752 |
0.5728 |
-0.0061 |
| N7 |
0.9834 |
1.5490 |
0.0000 |
|
-1.0233 |
1.5229 |
-0.0014 |
| H8 |
0.0000 |
1.2732 |
0.0000 |
|
-0.0331 |
1.2728 |
0.0018 |
| H9 |
-1.3383 |
-2.4907 |
0.0000 |
|
1.4026 |
-2.4551 |
0.0013 |
| H10 |
-3.0060 |
-0.9476 |
0.0000 |
|
3.0296 |
-0.8692 |
0.0094 |
| H11 |
2.5973 |
-1.1586 |
0.0000 |
|
-2.5663 |
-1.2257 |
-0.0108 |
| H12 |
2.9680 |
1.0385 |
0.0000 |
|
-2.9940 |
0.9610 |
-0.0091 |
| H13 |
1.2245 |
2.5209 |
0.0000 |
|
-1.2896 |
2.4882 |
-0.0009 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0324 |
1.8755 |
2.0698 |
2.5839 |
2.7704 |
3.0231 |
2.5701 |
1.7662 |
2.9895 |
2.6379 |
3.8056 |
4.0206 |
| N2 |
1.0324 |
| 2.9027 |
1.3398 |
2.2839 |
3.6955 |
3.6867 |
2.9919 |
1.0040 |
2.0486 |
3.6587 |
4.7630 |
4.6431 |
| N3 |
1.8755 |
2.9027 |
| 3.6976 |
3.6994 |
1.2924 |
2.3165 |
2.5791 |
3.5733 |
4.7379 |
1.0138 |
2.0955 |
3.2063 |
| C4 |
2.0698 |
1.3398 |
3.6976 |
|
1.2320 |
4.1110 |
3.6379 |
2.7003 |
2.0243 |
1.0988 |
4.6097 |
5.1973 |
4.4475 |
| O5 |
2.5839 |
2.2839 |
3.6994 |
1.2320 |
| 3.7053 |
2.8759 |
1.8563 |
3.1586 |
2.0283 |
4.7012 |
4.7303 |
3.5147 |
| C6 |
2.7704 |
3.6955 |
1.2924 |
4.1110 |
3.7053 |
|
1.3449 |
2.0645 |
4.5362 |
5.2084 |
1.8931 |
1.0902 |
2.0345 |
| N7 |
3.0231 |
3.6867 |
2.3165 |
3.6379 |
2.8759 |
1.3449 |
|
1.0214 |
4.6593 |
4.7062 |
3.1521 |
2.0492 |
1.0014 |
| H8 |
2.5701 |
2.9919 |
2.5791 |
2.7003 |
1.8563 |
2.0645 |
1.0214 |
| 3.9947 |
3.7373 |
3.5581 |
2.9773 |
1.7482 |
| H9 |
1.7662 |
1.0040 |
3.5733 |
2.0243 |
3.1586 |
4.5362 |
4.6593 |
3.9947 |
| 2.2721 |
4.1550 |
5.5677 |
5.6289 |
| H10 |
2.9895 |
2.0486 |
4.7379 |
1.0988 |
2.0283 |
5.2084 |
4.7062 |
3.7373 |
2.2721 |
| 5.6073 |
6.2955 |
5.4706 |
| H11 |
2.6379 |
3.6587 |
1.0138 |
4.6097 |
4.7012 |
1.8931 |
3.1521 |
3.5581 |
4.1550 |
5.6073 |
| 2.2281 |
3.9272 |
| H12 |
3.8056 |
4.7630 |
2.0955 |
5.1973 |
4.7303 |
1.0902 |
2.0492 |
2.9773 |
5.5677 |
6.2955 |
2.2281 |
| 2.2885 |
| H13 |
4.0206 |
4.6431 |
3.2063 |
4.4475 |
3.5147 |
2.0345 |
1.0014 |
1.7482 |
5.6289 |
5.4706 |
3.9272 |
2.2885 |
|
Maximum atom distance is 6.2955Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.204 |
|
N3 |
C6 |
N7 |
122.875 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.953 |
|
H1 |
N2 |
H9 |
120.282 |
|
H1 |
N3 |
C6 |
120.866 |
|
H1 |
N3 |
H11 |
129.379 |
|
N2 |
H1 |
N3 |
172.851 |
|
N2 |
C4 |
H10 |
113.928 |
|
N3 |
C6 |
H12 |
122.933 |
|
C4 |
N2 |
H9 |
118.765 |
|
C4 |
O5 |
H8 |
120.600 |
|
O5 |
C4 |
H10 |
120.868 |
|
O5 |
H8 |
N7 |
175.774 |
|
C6 |
N3 |
H11 |
109.755 |
|
C6 |
N7 |
H8 |
120.877 |
|
C6 |
N7 |
H13 |
119.526 |
|
N7 |
C6 |
H12 |
114.192 |
|
H8 |
N7 |
H13 |
119.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.