|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7ONO (Propyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N
PBE1PBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1954 |
-0.9160 |
0.1815 |
|
-2.2100 |
0.8831 |
0.1663 |
| C2 |
-1.7539 |
0.4571 |
-0.3163 |
|
-1.7462 |
-0.4908 |
-0.3083 |
| C3 |
-0.4059 |
0.8920 |
0.2235 |
|
-0.3914 |
-0.8946 |
0.2385 |
| O4 |
0.5779 |
-0.0292 |
-0.2835 |
|
0.5773 |
0.0338 |
-0.2841 |
| N5 |
1.7933 |
0.2032 |
0.3120 |
|
1.7964 |
-0.1688 |
0.3152 |
| O6 |
2.5762 |
-0.5549 |
-0.1444 |
|
2.5668 |
0.5941 |
-0.1541 |
| H7 |
-3.1799 |
-1.1765 |
-0.2183 |
|
-3.1985 |
1.1208 |
-0.2376 |
| H8 |
-2.2624 |
-0.9351 |
1.2750 |
|
-2.2774 |
0.9196 |
1.2594 |
| H9 |
-1.4889 |
-1.6910 |
-0.1278 |
|
-1.5161 |
1.6642 |
-0.1561 |
| H10 |
-1.7169 |
0.4718 |
-1.4119 |
|
-1.7088 |
-0.5233 |
-1.4035 |
| H11 |
-2.4823 |
1.2201 |
-0.0154 |
|
-2.4622 |
-1.2603 |
0.0056 |
| H12 |
-0.1424 |
1.9001 |
-0.1132 |
|
-0.1115 |
-1.9038 |
-0.0811 |
| H13 |
-0.3814 |
0.8623 |
1.3185 |
|
-0.3675 |
-0.8461 |
1.3329 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5258 |
2.5442 |
2.9485 |
4.1448 |
4.7963 |
1.0940 |
1.0957 |
1.0934 |
2.1665 |
2.1642 |
3.4974 |
2.7832 |
| C2 |
1.5258 |
|
1.5158 |
2.3822 |
3.6114 |
4.4501 |
2.1706 |
2.1746 |
2.1725 |
1.0963 |
1.0969 |
2.1727 |
2.1727 |
| C3 |
2.5442 |
1.5158 |
|
1.4400 |
2.3063 |
3.3349 |
3.4883 |
2.8090 |
2.8228 |
2.1376 |
2.1157 |
1.0949 |
1.0957 |
| O4 |
2.9485 |
2.3822 |
1.4400 |
|
1.3734 |
2.0710 |
3.9295 |
3.3640 |
2.6565 |
2.6057 |
3.3162 |
2.0664 |
2.0692 |
| N5 |
4.1448 |
3.6114 |
2.3063 |
1.3734 |
|
1.1815 |
5.1882 |
4.3211 |
3.8150 |
3.9199 |
4.4071 |
2.6090 |
2.4853 |
| O6 |
4.7963 |
4.4501 |
3.3349 |
2.0710 |
1.1815 |
| 5.7900 |
5.0568 |
4.2209 |
4.5925 |
5.3624 |
3.6631 |
3.5910 |
| H7 |
1.0940 |
2.1706 |
3.4883 |
3.9295 |
5.1882 |
5.7900 |
| 1.7691 |
1.7699 |
2.5063 |
2.5042 |
4.3246 |
3.7881 |
| H8 |
1.0957 |
2.1746 |
2.8090 |
3.3640 |
4.3211 |
5.0568 |
1.7691 |
| 1.7713 |
3.0816 |
2.5216 |
3.8026 |
2.6021 |
| H9 |
1.0934 |
2.1725 |
2.8228 |
2.6565 |
3.8150 |
4.2209 |
1.7699 |
1.7713 |
| 2.5255 |
3.0779 |
3.8352 |
3.1365 |
| H10 |
2.1665 |
1.0963 |
2.1376 |
2.6057 |
3.9199 |
4.5925 |
2.5063 |
3.0816 |
2.5255 |
| 1.7595 |
2.4911 |
3.0645 |
| H11 |
2.1642 |
1.0969 |
2.1157 |
3.3162 |
4.4071 |
5.3624 |
2.5042 |
2.5216 |
3.0779 |
1.7595 |
| 2.4387 |
2.5142 |
| H12 |
3.4974 |
2.1727 |
1.0949 |
2.0664 |
2.6090 |
3.6631 |
4.3246 |
3.8026 |
3.8352 |
2.4911 |
2.4387 |
| 1.7843 |
| H13 |
2.7832 |
2.1727 |
1.0957 |
2.0692 |
2.4853 |
3.5910 |
3.7881 |
2.6021 |
3.1365 |
3.0645 |
2.5142 |
1.7843 |
|
Maximum atom distance is 5.7900Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.539 |
|
C2 |
C3 |
O4 |
107.374 |
|
C3 |
O4 |
N5 |
110.102 |
|
O4 |
N5 |
O6 |
108.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.357 |
|
C1 |
C2 |
H11 |
110.141 |
|
C2 |
C1 |
H7 |
110.820 |
|
C2 |
C1 |
H8 |
111.039 |
|
C2 |
C1 |
H9 |
111.013 |
|
C2 |
C3 |
H12 |
111.640 |
|
C2 |
C3 |
H13 |
111.595 |
|
C3 |
C2 |
H10 |
108.781 |
|
C3 |
C2 |
H11 |
107.052 |
|
O4 |
C3 |
H12 |
108.439 |
|
O4 |
C3 |
H13 |
108.615 |
|
H7 |
C1 |
H8 |
107.786 |
|
H7 |
C1 |
H9 |
108.022 |
|
H8 |
C1 |
H9 |
108.025 |
|
H10 |
C2 |
H11 |
106.693 |
|
H12 |
C3 |
H13 |
109.073 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.