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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
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2201 |
-0.9208 |
0.1811 |
|
-2.2345 |
0.8882 |
0.1662 |
| C2 |
-1.7756 |
0.4591 |
-0.3122 |
|
-1.7680 |
-0.4925 |
-0.3041 |
| C3 |
-0.4187 |
0.8904 |
0.2245 |
|
-0.4045 |
-0.8931 |
0.2394 |
| O4 |
0.5779 |
-0.0269 |
-0.2973 |
|
0.5774 |
0.0311 |
-0.2978 |
| N5 |
1.8184 |
0.2025 |
0.3159 |
|
1.8214 |
-0.1682 |
0.3188 |
| O6 |
2.6174 |
-0.5522 |
-0.1408 |
|
2.6083 |
0.5913 |
-0.1505 |
| H7 |
-3.2090 |
-1.1809 |
-0.2184 |
|
-3.2274 |
1.1259 |
-0.2374 |
| H8 |
-2.2844 |
-0.9452 |
1.2785 |
|
-2.2992 |
0.9299 |
1.2630 |
| H9 |
-1.5122 |
-1.6977 |
-0.1333 |
|
-1.5390 |
1.6710 |
-0.1612 |
| H10 |
-1.7440 |
0.4807 |
-1.4118 |
|
-1.7360 |
-0.5318 |
-1.4033 |
| H11 |
-2.5046 |
1.2243 |
-0.0036 |
|
-2.4848 |
-1.2639 |
0.0173 |
| H12 |
-0.1604 |
1.9079 |
-0.1025 |
|
-0.1300 |
-1.9117 |
-0.0707 |
| H13 |
-0.3906 |
0.8537 |
1.3240 |
|
-0.3770 |
-0.8376 |
1.3381 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5314 |
2.5548 |
2.9761 |
4.1940 |
4.8623 |
1.0978 |
1.0995 |
1.0971 |
2.1744 |
2.1718 |
3.5106 |
2.7932 |
| C2 |
1.5314 |
|
1.5215 |
2.4032 |
3.6575 |
4.5112 |
2.1802 |
2.1820 |
2.1802 |
1.1003 |
1.1010 |
2.1798 |
2.1797 |
| C3 |
2.5548 |
1.5215 |
|
1.4515 |
2.3423 |
3.3812 |
3.5032 |
2.8215 |
2.8323 |
2.1452 |
2.1247 |
1.0996 |
1.1004 |
| O4 |
2.9761 |
2.4032 |
1.4515 |
|
1.4026 |
2.1119 |
3.9597 |
3.3940 |
2.6809 |
2.6251 |
3.3397 |
2.0801 |
2.0837 |
| N5 |
4.1940 |
3.6575 |
2.3423 |
1.4026 |
|
1.1901 |
5.2416 |
4.3677 |
3.8608 |
3.9690 |
4.4536 |
2.6456 |
2.5139 |
| O6 |
4.8623 |
4.5112 |
3.3812 |
2.1119 |
1.1901 |
| 5.8608 |
5.1183 |
4.2856 |
4.6588 |
5.4231 |
3.7108 |
3.6290 |
| H7 |
1.0978 |
2.1802 |
3.5032 |
3.9597 |
5.2416 |
5.8608 |
| 1.7751 |
1.7758 |
2.5162 |
2.5155 |
4.3415 |
3.8029 |
| H8 |
1.0995 |
2.1820 |
2.8215 |
3.3940 |
4.3677 |
5.1183 |
1.7751 |
| 1.7764 |
3.0924 |
2.5296 |
3.8156 |
2.6124 |
| H9 |
1.0971 |
2.1802 |
2.8323 |
2.6809 |
3.8608 |
4.2856 |
1.7758 |
1.7764 |
| 2.5365 |
3.0887 |
3.8509 |
3.1450 |
| H10 |
2.1744 |
1.1003 |
2.1452 |
2.6251 |
3.9690 |
4.6588 |
2.5162 |
3.0924 |
2.5365 |
| 1.7648 |
2.5018 |
3.0750 |
| H11 |
2.1718 |
1.1010 |
2.1247 |
3.3397 |
4.4536 |
5.4231 |
2.5155 |
2.5296 |
3.0887 |
1.7648 |
| 2.4438 |
2.5237 |
| H12 |
3.5106 |
2.1798 |
1.0996 |
2.0801 |
2.6456 |
3.7108 |
4.3415 |
3.8156 |
3.8509 |
2.5018 |
2.4438 |
| 1.7887 |
| H13 |
2.7932 |
2.1797 |
1.1004 |
2.0837 |
2.5139 |
3.6290 |
3.8029 |
2.6124 |
3.1450 |
3.0750 |
2.5237 |
1.7887 |
|
Maximum atom distance is 5.8608Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.618 |
|
C2 |
C3 |
O4 |
107.842 |
|
C3 |
O4 |
N5 |
110.289 |
|
O4 |
N5 |
O6 |
108.805 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.358 |
|
C1 |
C2 |
H11 |
110.106 |
|
C2 |
C1 |
H7 |
110.967 |
|
C2 |
C1 |
H8 |
111.005 |
|
C2 |
C1 |
H9 |
111.009 |
|
C2 |
C3 |
H12 |
111.520 |
|
C2 |
C3 |
H13 |
111.457 |
|
C3 |
C2 |
H10 |
108.748 |
|
C3 |
C2 |
H11 |
107.134 |
|
O4 |
C3 |
H12 |
108.454 |
|
O4 |
C3 |
H13 |
108.696 |
|
H7 |
C1 |
H8 |
107.773 |
|
H7 |
C1 |
H9 |
108.009 |
|
H8 |
C1 |
H9 |
107.937 |
|
H10 |
C2 |
H11 |
106.589 |
|
H12 |
C3 |
H13 |
108.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.