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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 CH3CH(CH3)ONO (Isopropyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3 INChIKey=SKRDXYBATCVEMS-UHFFFAOYSA-N
B1B95/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.5411 |
-0.0001 |
-1.3622 |
|
0.5392 |
-0.0000 |
-1.3629 |
C2 |
0.8049 |
-0.0000 |
-0.2988 |
|
0.8045 |
-0.0000 |
-0.3000 |
H3 |
2.5050 |
1.3093 |
-0.4858 |
|
2.5043 |
1.3094 |
-0.4892 |
H4 |
1.7695 |
1.3016 |
1.1256 |
|
1.7710 |
1.3015 |
1.1232 |
H5 |
0.9708 |
2.1509 |
-0.2080 |
|
0.9705 |
2.1510 |
-0.2093 |
C6 |
1.5566 |
1.2684 |
0.0546 |
|
1.5567 |
1.2684 |
0.0525 |
H7 |
2.5059 |
-1.3081 |
-0.4853 |
|
2.5052 |
-1.3081 |
-0.4888 |
H8 |
0.9722 |
-2.1512 |
-0.2091 |
|
0.9719 |
-2.1512 |
-0.2105 |
H9 |
1.7691 |
-1.3019 |
1.1256 |
|
1.7707 |
-1.3019 |
1.1231 |
C10 |
1.5570 |
-1.2683 |
0.0545 |
|
1.5571 |
-1.2683 |
0.0523 |
O11 |
-0.4371 |
-0.0001 |
0.4339 |
|
-0.4365 |
-0.0001 |
0.4345 |
O12 |
-2.5447 |
-0.0004 |
0.1556 |
|
-2.5445 |
-0.0004 |
0.1591 |
N13 |
-1.5272 |
0.0004 |
-0.4397 |
|
-1.5278 |
0.0004 |
-0.4376 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
H3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
C10 |
O11 |
O12 |
N13 |
H1 |
|
1.0956 |
2.5179 |
3.0647 |
2.4787 |
2.1558 |
2.5180 |
2.4784 |
3.0646 |
2.1558 |
2.0452 |
3.4389 |
2.2647 |
C2 |
1.0956 |
| 2.1540 |
2.1572 |
2.1593 |
1.5162 |
2.1538 |
2.1595 |
2.1572 |
1.5162 |
1.4421 |
3.3803 |
2.3364 |
H3 |
2.5179 |
2.1540 |
| 1.7713 |
1.7718 |
1.0923 |
2.6175 |
3.7949 |
3.1554 |
2.7990 |
3.3491 |
5.2560 |
4.2396 |
H4 |
3.0647 |
2.1572 |
1.7713 |
| 1.7714 |
1.0924 |
3.1540 |
3.7866 |
2.6035 |
2.7922 |
2.6537 |
4.6095 |
3.8745 |
H5 |
2.4787 |
2.1593 |
1.7718 |
1.7714 |
|
1.0913 |
3.7945 |
4.3021 |
3.7865 |
3.4790 |
2.6498 |
4.1375 |
3.3043 |
C6 |
2.1558 |
1.5162 |
1.0923 |
1.0924 |
1.0913 |
| 2.7984 |
3.4792 |
2.7926 |
2.5367 |
2.3933 |
4.2942 |
3.3708 |
H7 |
2.5180 |
2.1538 |
2.6175 |
3.1540 |
3.7945 |
2.7984 |
| 1.7718 |
1.7714 |
1.0923 |
3.3492 |
5.2563 |
4.2403 |
H8 |
2.4784 |
2.1595 |
3.7949 |
3.7866 |
4.3021 |
3.4792 |
1.7718 |
| 1.7714 |
1.0913 |
2.6508 |
4.1385 |
3.3060 |
H9 |
3.0646 |
2.1572 |
3.1554 |
2.6035 |
3.7865 |
2.7926 |
1.7714 |
1.7714 |
|
1.0924 |
2.6534 |
4.6091 |
3.8745 |
C10 |
2.1558 |
1.5162 |
2.7990 |
2.7922 |
3.4790 |
2.5367 |
1.0923 |
1.0913 |
1.0924 |
| 2.3935 |
4.2944 |
3.3714 |
O11 |
2.0452 |
1.4421 |
3.3491 |
2.6537 |
2.6498 |
2.3933 |
3.3492 |
2.6508 |
2.6534 |
2.3935 |
| 2.1258 |
1.3969 |
O12 |
3.4389 |
3.3803 |
5.2560 |
4.6095 |
4.1375 |
4.2942 |
5.2563 |
4.1385 |
4.6091 |
4.2944 |
2.1258 |
|
1.1788 |
N13 |
2.2647 |
2.3364 |
4.2396 |
3.8745 |
3.3043 |
3.3708 |
4.2403 |
3.3060 |
3.8745 |
3.3714 |
1.3969 |
1.1788 |
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Maximum atom distance is 5.2563Å
between atoms H7 and O12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
O11 |
N13 |
110.753 |
|
C6 |
C2 |
C10 |
113.548 |
C6 |
C2 |
O11 |
107.974 |
|
C10 |
C2 |
O11 |
107.987 |
O11 |
N13 |
O12 |
110.957 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
C6 |
110.222 |
|
H1 |
C2 |
C10 |
110.218 |
H1 |
C2 |
O11 |
106.604 |
|
C2 |
C6 |
H3 |
110.271 |
C2 |
C6 |
H4 |
110.520 |
|
C2 |
C6 |
H5 |
110.752 |
C2 |
C10 |
H7 |
110.258 |
|
C2 |
C10 |
H8 |
110.768 |
C2 |
C10 |
H9 |
110.521 |
|
H3 |
C6 |
H4 |
108.340 |
H3 |
C6 |
H5 |
108.466 |
|
H4 |
C6 |
H5 |
108.419 |
H7 |
C10 |
H8 |
108.459 |
|
H7 |
C10 |
H9 |
108.345 |
H8 |
C10 |
H9 |
108.417 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.