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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 NH(C2H5)2 (diethylamine)
1A' CS
1910171554
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 INChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N
B2PLYP=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0171 |
-0.2780 |
0.0000 |
|
0.0000 |
-0.2769 |
0.0304 |
| C2 |
0.0171 |
0.5179 |
1.2179 |
|
1.2179 |
0.5181 |
-0.0079 |
| C3 |
0.0171 |
0.5179 |
-1.2179 |
|
-1.2179 |
0.5181 |
-0.0079 |
| C4 |
0.0171 |
-0.3723 |
2.4476 |
|
2.4476 |
-0.3711 |
0.0349 |
| C5 |
0.0171 |
-0.3723 |
-2.4476 |
|
-2.4476 |
-0.3711 |
0.0349 |
| H6 |
-0.7895 |
-0.8911 |
0.0000 |
|
0.0000 |
-0.9280 |
-0.7457 |
| H7 |
-0.8317 |
1.2160 |
1.2641 |
|
1.2641 |
1.1745 |
-0.8892 |
| H8 |
0.9193 |
1.1308 |
1.2096 |
|
1.2096 |
1.1737 |
0.8638 |
| H9 |
-0.8317 |
1.2160 |
-1.2641 |
|
-1.2641 |
1.1745 |
-0.8892 |
| H10 |
0.9193 |
1.1308 |
-1.2096 |
|
-1.2096 |
1.1737 |
0.8638 |
| H11 |
0.0545 |
0.2217 |
3.3585 |
|
3.3585 |
0.2241 |
0.0437 |
| H12 |
-0.8857 |
-0.9818 |
2.4867 |
|
2.4867 |
-1.0233 |
-0.8374 |
| H13 |
0.8740 |
-1.0414 |
2.4302 |
|
2.4302 |
-0.9981 |
0.9231 |
| H14 |
0.0545 |
0.2217 |
-3.3585 |
|
-3.3585 |
0.2241 |
0.0437 |
| H15 |
-0.8857 |
-0.9818 |
-2.4867 |
|
-2.4867 |
-1.0233 |
-0.8374 |
| H16 |
0.8740 |
-1.0414 |
-2.4302 |
|
-2.4302 |
-0.9981 |
0.9231 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| N1 |
|
1.4549 |
1.4549 |
2.4494 |
2.4494 |
1.0130 |
2.1332 |
2.0645 |
2.1332 |
2.0645 |
3.3957 |
2.7375 |
2.6875 |
3.3957 |
2.7375 |
2.6875 |
| C2 |
1.4549 |
| 2.4359 |
1.5181 |
3.7721 |
2.0295 |
1.0999 |
1.0907 |
2.7144 |
2.6613 |
2.1613 |
2.1619 |
2.1529 |
4.5861 |
4.0974 |
4.0589 |
| C3 |
1.4549 |
2.4359 |
| 3.7721 |
1.5181 |
2.0295 |
2.7144 |
2.6613 |
1.0999 |
1.0907 |
4.5861 |
4.0974 |
4.0589 |
2.1613 |
2.1619 |
2.1529 |
| C4 |
2.4494 |
1.5181 |
3.7721 |
| 4.8952 |
2.6288 |
2.1549 |
2.1461 |
4.1255 |
4.0557 |
1.0881 |
1.0900 |
1.0873 |
5.8365 |
5.0531 |
4.9975 |
| C5 |
2.4494 |
3.7721 |
1.5181 |
4.8952 |
| 2.6288 |
4.1255 |
4.0557 |
2.1549 |
2.1461 |
5.8365 |
5.0531 |
4.9975 |
1.0881 |
1.0900 |
1.0873 |
| H6 |
1.0130 |
2.0295 |
2.0295 |
2.6288 |
2.6288 |
| 2.4575 |
2.9105 |
2.4575 |
2.9105 |
3.6373 |
2.4902 |
2.9488 |
3.6373 |
2.4902 |
2.9488 |
| H7 |
2.1332 |
1.0999 |
2.7144 |
2.1549 |
4.1255 |
2.4575 |
| 1.7539 |
2.5282 |
3.0319 |
2.4820 |
2.5156 |
3.0602 |
4.8106 |
4.3476 |
4.6532 |
| H8 |
2.0645 |
1.0907 |
2.6613 |
2.1461 |
4.0557 |
2.9105 |
1.7539 |
| 3.0319 |
2.4193 |
2.4883 |
3.0581 |
2.4920 |
4.7373 |
4.6243 |
4.2389 |
| H9 |
2.1332 |
2.7144 |
1.0999 |
4.1255 |
2.1549 |
2.4575 |
2.5282 |
3.0319 |
| 1.7539 |
4.8106 |
4.3476 |
4.6532 |
2.4820 |
2.5156 |
3.0602 |
| H10 |
2.0645 |
2.6613 |
1.0907 |
4.0557 |
2.1461 |
2.9105 |
3.0319 |
2.4193 |
1.7539 |
| 4.7373 |
4.6243 |
4.2389 |
2.4883 |
3.0581 |
2.4920 |
| H11 |
3.3957 |
2.1613 |
4.5861 |
1.0881 |
5.8365 |
3.6373 |
2.4820 |
2.4883 |
4.8106 |
4.7373 |
| 1.7585 |
1.7689 |
6.7170 |
6.0414 |
5.9813 |
| H12 |
2.7375 |
2.1619 |
4.0974 |
1.0900 |
5.0531 |
2.4902 |
2.5156 |
3.0581 |
4.3476 |
4.6243 |
1.7585 |
| 1.7616 |
6.0414 |
4.9734 |
5.2226 |
| H13 |
2.6875 |
2.1529 |
4.0589 |
1.0873 |
4.9975 |
2.9488 |
3.0602 |
2.4920 |
4.6532 |
4.2389 |
1.7689 |
1.7616 |
| 5.9813 |
5.2226 |
4.8604 |
| H14 |
3.3957 |
4.5861 |
2.1613 |
5.8365 |
1.0881 |
3.6373 |
4.8106 |
4.7373 |
2.4820 |
2.4883 |
6.7170 |
6.0414 |
5.9813 |
| 1.7585 |
1.7689 |
| H15 |
2.7375 |
4.0974 |
2.1619 |
5.0531 |
1.0900 |
2.4902 |
4.3476 |
4.6243 |
2.5156 |
3.0581 |
6.0414 |
4.9734 |
5.2226 |
1.7585 |
| 1.7616 |
| H16 |
2.6875 |
4.0589 |
2.1529 |
4.9975 |
1.0873 |
2.9488 |
4.6532 |
4.2389 |
3.0602 |
2.4920 |
5.9813 |
5.2226 |
4.8604 |
1.7689 |
1.7616 |
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Maximum atom distance is 6.7170Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
110.933 |
|
N1 |
C3 |
C5 |
110.933 |
|
C2 |
N1 |
C3 |
113.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.477 |
|
N1 |
C2 |
H8 |
107.519 |
|
N1 |
C3 |
H9 |
112.477 |
|
N1 |
C3 |
H10 |
107.519 |
|
C2 |
N1 |
H6 |
109.332 |
|
C2 |
C4 |
H11 |
110.974 |
|
C2 |
C4 |
H12 |
110.915 |
|
C2 |
C4 |
H13 |
110.356 |
|
C3 |
N1 |
H6 |
109.332 |
|
C3 |
C5 |
H14 |
110.974 |
|
C3 |
C5 |
H15 |
110.915 |
|
C3 |
C5 |
H16 |
110.356 |
|
C4 |
C2 |
H7 |
109.765 |
|
C4 |
C2 |
H8 |
109.612 |
|
C5 |
C3 |
H8 |
150.917 |
|
C5 |
C3 |
H10 |
109.612 |
|
H7 |
C2 |
H8 |
106.380 |
|
H9 |
C3 |
H10 |
106.380 |
|
H11 |
C4 |
H12 |
107.682 |
|
H11 |
C4 |
H13 |
108.801 |
|
H12 |
C4 |
H13 |
108.012 |
|
H14 |
C5 |
H15 |
107.682 |
|
H14 |
C5 |
H16 |
108.801 |
|
H15 |
C5 |
H16 |
108.012 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.