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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
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6129 |
1.2126 |
0.0001 |
|
-0.6427 |
1.1970 |
-0.0003 |
| N2 |
1.6080 |
1.0799 |
0.0021 |
|
-1.6343 |
1.0397 |
-0.0007 |
| N3 |
-1.4881 |
1.1749 |
-0.0023 |
|
1.4586 |
1.2115 |
0.0021 |
| C4 |
2.1272 |
-0.1460 |
0.0003 |
|
-2.1229 |
-0.1987 |
-0.0047 |
| O5 |
1.4978 |
-1.1665 |
-0.0034 |
|
-1.4684 |
-1.2033 |
-0.0078 |
| C6 |
-2.1294 |
0.0855 |
-0.0000 |
|
2.1266 |
0.1383 |
0.0049 |
| N7 |
-1.5511 |
-1.1226 |
0.0026 |
|
1.5784 |
-1.0838 |
0.0052 |
| H8 |
-0.5571 |
-1.2159 |
0.0011 |
|
0.5871 |
-1.2017 |
0.0014 |
| H9 |
2.2067 |
1.8671 |
0.0045 |
|
-2.2523 |
1.8119 |
0.0010 |
| H10 |
3.2175 |
-0.1605 |
0.0028 |
|
-3.2126 |
-0.2402 |
-0.0047 |
| H11 |
-2.1103 |
1.9548 |
-0.0039 |
|
2.0612 |
2.0065 |
0.0025 |
| H12 |
-3.2112 |
0.0485 |
0.0002 |
|
3.2090 |
0.1280 |
0.0075 |
| H13 |
-2.1093 |
-1.9370 |
0.0035 |
|
2.1566 |
-1.8842 |
0.0068 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0040 |
2.1014 |
2.0344 |
2.5383 |
2.9648 |
3.1837 |
2.6956 |
1.7230 |
2.9444 |
2.8225 |
3.9973 |
4.1629 |
| N2 |
1.0040 |
| 3.0976 |
1.3313 |
2.2491 |
3.8674 |
3.8511 |
3.1557 |
0.9890 |
2.0320 |
3.8199 |
4.9284 |
4.7875 |
| N3 |
2.1014 |
3.0976 |
| 3.8491 |
3.7945 |
1.2641 |
2.2984 |
2.5657 |
3.7591 |
4.8915 |
0.9976 |
2.0586 |
3.1734 |
| C4 |
2.0344 |
1.3313 |
3.8491 |
|
1.1990 |
4.2628 |
3.8057 |
2.8896 |
2.0147 |
1.0905 |
4.7297 |
5.3419 |
4.5995 |
| O5 |
2.5383 |
2.2491 |
3.7945 |
1.1990 |
| 3.8372 |
3.0492 |
2.0555 |
3.1154 |
1.9924 |
4.7708 |
4.8632 |
3.6885 |
| C6 |
2.9648 |
3.8674 |
1.2641 |
4.2628 |
3.8372 |
|
1.3394 |
2.0410 |
4.6878 |
5.3526 |
1.8694 |
1.0825 |
2.0227 |
| N7 |
3.1837 |
3.8511 |
2.2984 |
3.8057 |
3.0492 |
1.3394 |
|
0.9984 |
4.8020 |
4.8647 |
3.1278 |
2.0316 |
0.9874 |
| H8 |
2.6956 |
3.1557 |
2.5657 |
2.8896 |
2.0555 |
2.0410 |
0.9984 |
| 4.1405 |
3.9194 |
3.5307 |
2.9398 |
1.7115 |
| H9 |
1.7230 |
0.9890 |
3.7591 |
2.0147 |
3.1154 |
4.6878 |
4.8020 |
4.1405 |
| 2.2656 |
4.3179 |
5.7150 |
5.7532 |
| H10 |
2.9444 |
2.0320 |
4.8915 |
1.0905 |
1.9924 |
5.3526 |
4.8647 |
3.9194 |
2.2656 |
| 5.7324 |
6.4321 |
5.6153 |
| H11 |
2.8225 |
3.8199 |
0.9976 |
4.7297 |
4.7708 |
1.8694 |
3.1278 |
3.5307 |
4.3179 |
5.7324 |
| 2.2014 |
3.8919 |
| H12 |
3.9973 |
4.9284 |
2.0586 |
5.3419 |
4.8632 |
1.0825 |
2.0316 |
2.9398 |
5.7150 |
6.4321 |
2.2014 |
| 2.2708 |
| H13 |
4.1629 |
4.7875 |
3.1734 |
4.5995 |
3.6885 |
2.0227 |
0.9874 |
1.7115 |
5.7532 |
5.6153 |
3.8919 |
2.2708 |
|
Maximum atom distance is 6.4321Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.384 |
|
N3 |
C6 |
N7 |
123.943 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.546 |
|
H1 |
N2 |
H9 |
119.656 |
|
H1 |
N3 |
C6 |
121.506 |
|
H1 |
N3 |
H11 |
127.557 |
|
N2 |
H1 |
N3 |
171.380 |
|
N2 |
C4 |
H10 |
113.710 |
|
N3 |
C6 |
H12 |
122.443 |
|
C4 |
N2 |
H9 |
119.798 |
|
C4 |
O5 |
H8 |
123.040 |
|
O5 |
C4 |
H10 |
120.906 |
|
O5 |
H8 |
N7 |
173.265 |
|
C6 |
N3 |
H11 |
110.938 |
|
C6 |
N7 |
H8 |
120.935 |
|
C6 |
N7 |
H13 |
119.998 |
|
N7 |
C6 |
H12 |
113.615 |
|
H8 |
N7 |
H13 |
119.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.