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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 C3H7ONO (Propyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2464 |
-0.9284 |
0.1832 |
|
-2.2602 |
0.8971 |
0.1694 |
| C2 |
-1.7926 |
0.4607 |
-0.3156 |
|
-1.7855 |
-0.4927 |
-0.3077 |
| C3 |
-0.4240 |
0.9010 |
0.2225 |
|
-0.4102 |
-0.9037 |
0.2368 |
| O4 |
0.5839 |
-0.0265 |
-0.2917 |
|
0.5834 |
0.0308 |
-0.2923 |
| N5 |
1.8423 |
0.2075 |
0.3188 |
|
1.8452 |
-0.1746 |
0.3214 |
| O6 |
2.6440 |
-0.5620 |
-0.1448 |
|
2.6351 |
0.5996 |
-0.1545 |
| H7 |
-3.2377 |
-1.1881 |
-0.2188 |
|
-3.2553 |
1.1353 |
-0.2363 |
| H8 |
-2.3147 |
-0.9531 |
1.2832 |
|
-2.3287 |
0.9380 |
1.2689 |
| H9 |
-1.5388 |
-1.7104 |
-0.1281 |
|
-1.5646 |
1.6847 |
-0.1544 |
| H10 |
-1.7606 |
0.4783 |
-1.4181 |
|
-1.7533 |
-0.5271 |
-1.4098 |
| H11 |
-2.5246 |
1.2295 |
-0.0119 |
|
-2.5057 |
-1.2676 |
0.0083 |
| H12 |
-0.1670 |
1.9197 |
-0.1121 |
|
-0.1379 |
-1.9235 |
-0.0819 |
| H13 |
-0.3976 |
0.8797 |
1.3250 |
|
-0.3841 |
-0.8647 |
1.3387 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5442 |
2.5826 |
3.0083 |
4.2457 |
4.9151 |
1.1007 |
1.1024 |
1.0996 |
2.1861 |
2.1845 |
3.5388 |
2.8269 |
| C2 |
1.5442 |
|
1.5351 |
2.4261 |
3.6985 |
4.5561 |
2.1946 |
2.1972 |
2.1939 |
1.1031 |
1.1041 |
2.1938 |
2.1939 |
| C3 |
2.5826 |
1.5351 |
|
1.4631 |
2.3719 |
3.4187 |
3.5322 |
2.8527 |
2.8610 |
2.1580 |
2.1390 |
1.1025 |
1.1029 |
| O4 |
3.0083 |
2.4261 |
1.4631 |
|
1.4181 |
2.1336 |
3.9949 |
3.4265 |
2.7145 |
2.6496 |
3.3643 |
2.0938 |
2.0972 |
| N5 |
4.2457 |
3.6985 |
2.3719 |
1.4181 |
|
1.2041 |
5.2955 |
4.4224 |
3.9128 |
4.0088 |
4.4970 |
2.6747 |
2.5458 |
| O6 |
4.9151 |
4.5561 |
3.4187 |
2.1336 |
1.2041 |
| 5.9154 |
5.1750 |
4.3376 |
4.7014 |
5.4718 |
3.7498 |
3.6728 |
| H7 |
1.1007 |
2.1946 |
3.5322 |
3.9949 |
5.2955 |
5.9154 |
| 1.7785 |
1.7797 |
2.5293 |
2.5290 |
4.3702 |
3.8373 |
| H8 |
1.1024 |
2.1972 |
2.8527 |
3.4265 |
4.4224 |
5.1750 |
1.7785 |
| 1.7796 |
3.1070 |
2.5466 |
3.8487 |
2.6526 |
| H9 |
1.0996 |
2.1939 |
2.8610 |
2.7145 |
3.9128 |
4.3376 |
1.7797 |
1.7796 |
| 2.5502 |
3.1029 |
3.8807 |
3.1816 |
| H10 |
2.1861 |
1.1031 |
2.1580 |
2.6496 |
4.0088 |
4.7014 |
2.5293 |
3.1070 |
2.5502 |
| 1.7679 |
2.5145 |
3.0892 |
| H11 |
2.1845 |
1.1041 |
2.1390 |
3.3643 |
4.4970 |
5.4718 |
2.5290 |
2.5466 |
3.1029 |
1.7679 |
| 2.4586 |
2.5364 |
| H12 |
3.5388 |
2.1938 |
1.1025 |
2.0938 |
2.6747 |
3.7498 |
4.3702 |
3.8487 |
3.8807 |
2.5145 |
2.4586 |
| 1.7888 |
| H13 |
2.8269 |
2.1939 |
1.1029 |
2.0972 |
2.5458 |
3.6728 |
3.8373 |
2.6526 |
3.1816 |
3.0892 |
2.5364 |
1.7888 |
|
Maximum atom distance is 5.9154Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.005 |
|
C2 |
C3 |
O4 |
108.007 |
|
C3 |
O4 |
N5 |
110.813 |
|
O4 |
N5 |
O6 |
108.636 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.224 |
|
C1 |
C2 |
H11 |
110.040 |
|
C2 |
C1 |
H7 |
111.034 |
|
C2 |
C1 |
H8 |
111.141 |
|
C2 |
C1 |
H9 |
111.051 |
|
C2 |
C3 |
H12 |
111.494 |
|
C2 |
C3 |
H13 |
111.477 |
|
C3 |
C2 |
H10 |
108.655 |
|
C3 |
C2 |
H11 |
107.153 |
|
O4 |
C3 |
H12 |
108.573 |
|
O4 |
C3 |
H13 |
108.818 |
|
H7 |
C1 |
H8 |
107.658 |
|
H7 |
C1 |
H9 |
107.962 |
|
H8 |
C1 |
H9 |
107.841 |
|
H10 |
C2 |
H11 |
106.446 |
|
H12 |
C3 |
H13 |
108.399 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.