All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -248.719333 |
Energy at 298.15K | |
HF Energy | -247.843497 |
Nuclear repulsion energy | 211.040330 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
1.648 |
2.096 |
0.000 |
C2 |
0.749 |
1.364 |
0.000 |
C3 |
-0.354 |
0.399 |
0.000 |
C4 |
-0.882 |
-1.691 |
0.000 |
C5 |
-0.354 |
-0.716 |
1.080 |
C6 |
-0.354 |
-0.716 |
-1.080 |
H7 |
-1.298 |
0.942 |
0.000 |
H8 |
-1.970 |
-1.745 |
0.000 |
H9 |
-0.480 |
-2.701 |
0.000 |
H10 |
0.659 |
-0.962 |
1.389 |
H11 |
-0.965 |
-0.541 |
1.962 |
H12 |
0.659 |
-0.962 |
-1.389 |
H13 |
-0.965 |
-0.541 |
-1.962 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 | | 1.1598 | 2.6252 | 4.5548 | 3.6170 | 3.6170 | 3.1642 | 5.2768 | 5.2475 | 3.5009 | 4.1990 | 3.5009 | 4.1990 |
C2 | 1.1598 | | 1.4658 | 3.4630 | 2.5899 | 2.5899 | 2.0898 | 4.1299 | 4.2461 | 2.7101 | 3.2271 | 2.7101 | 3.2271 | C3 | 2.6252 | 1.4658 | | 2.1553 | 1.5518 | 1.5518 | 1.0891 | 2.6842 | 3.1017 | 2.1925 | 2.2595 | 2.1925 | 2.2595 | C4 | 4.5548 | 3.4630 | 2.1553 | | 1.5478 | 1.5478 | 2.6658 | 1.0887 | 1.0869 | 2.1997 | 2.2756 | 2.1997 | 2.2756 | C5 | 3.6170 | 2.5899 | 1.5518 | 1.5478 | | 2.1597 | 2.1922 | 2.1989 | 2.2630 | 1.0880 | 1.0869 | 2.6801 | 3.1074 | C6 | 3.6170 | 2.5899 | 1.5518 | 1.5478 | 2.1597 | | 2.1922 | 2.1989 | 2.2630 | 2.6801 | 3.1074 | 1.0880 | 1.0869 | H7 | 3.1642 | 2.0898 | 1.0891 | 2.6658 | 2.1922 | 2.1922 | | 2.7700 | 3.7335 | 3.0636 | 2.4821 | 3.0636 | 2.4821 | H8 | 5.2768 | 4.1299 | 2.6842 | 1.0887 | 2.1989 | 2.1989 | 2.7700 | | 1.7699 | 3.0750 | 2.5118 | 3.0750 | 2.5118 | H9 | 5.2475 | 4.2461 | 3.1017 | 1.0869 | 2.2630 | 2.2630 | 3.7335 | 1.7699 | | 2.5003 | 2.9577 | 2.5003 | 2.9577 | H10 | 3.5009 | 2.7101 | 2.1925 | 2.1997 | 1.0880 | 2.6801 | 3.0636 | 3.0750 | 2.5003 | | 1.7730 | 2.7778 | 3.7475 | H11 | 4.1990 | 3.2271 | 2.2595 | 2.2756 | 1.0869 | 3.1074 | 2.4821 | 2.5118 | 2.9577 | 1.7730 | | 3.7475 | 3.9240 | H12 | 3.5009 | 2.7101 | 2.1925 | 2.1997 | 2.6801 | 1.0880 | 3.0636 | 3.0750 | 2.5003 | 2.7778 | 3.7475 | | 1.7730 | H13 | 4.1990 | 3.2271 | 2.2595 | 2.2756 | 3.1074 | 1.0869 | 2.4821 | 2.5118 | 2.9577 | 3.7475 | 3.9240 | 1.7730 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
177.960 |
|
C2 |
C3 |
C5 |
118.223 |
C2 |
C3 |
C6 |
118.223 |
|
C2 |
C3 |
H7 |
108.871 |
C3 |
C5 |
C4 |
88.108 |
|
C3 |
C5 |
H10 |
111.096 |
C3 |
C5 |
H11 |
116.699 |
|
C3 |
C6 |
C4 |
88.108 |
C3 |
C6 |
H12 |
111.096 |
|
C3 |
C6 |
H13 |
116.699 |
C4 |
C5 |
H10 |
111.949 |
|
C4 |
C5 |
H11 |
118.415 |
C4 |
C6 |
H12 |
111.949 |
|
C4 |
C6 |
H13 |
118.415 |
C5 |
C3 |
C6 |
88.192 |
|
C5 |
C3 |
H7 |
111.007 |
C5 |
C4 |
C6 |
88.475 |
|
C5 |
C4 |
H8 |
111.845 |
C5 |
C4 |
H9 |
117.313 |
|
C6 |
C3 |
H7 |
111.007 |
C6 |
C4 |
H8 |
111.845 |
|
C6 |
C4 |
H9 |
117.313 |
H8 |
C4 |
H9 |
108.885 |
|
H10 |
C5 |
H11 |
109.215 |
H12 |
C6 |
H13 |
109.215 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability