All results from a given calculation for C4H7NO (2-Pyrrolidinone)
using model chemistry: CCD/6-311G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCD/6-311G*
| hartrees |
Energy at 0K | -285.870525 |
Energy at 298.15K | |
HF Energy | -284.938881 |
Nuclear repulsion energy | 239.899127 |
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 CCD/6-311G*
Geometric Data calculated at CCD/6-311G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.084 |
-1.095 |
-0.106 |
C2 |
0.903 |
0.001 |
-0.011 |
C3 |
-0.010 |
1.218 |
0.144 |
C4 |
-1.408 |
0.687 |
-0.204 |
C5 |
-1.318 |
-0.809 |
0.157 |
O6 |
2.111 |
-0.009 |
-0.032 |
H7 |
0.485 |
-2.014 |
-0.014 |
H8 |
0.055 |
1.549 |
1.189 |
H9 |
0.338 |
2.040 |
-0.486 |
H10 |
-2.216 |
1.195 |
0.330 |
H11 |
-1.591 |
0.789 |
-1.279 |
H12 |
-1.579 |
-0.980 |
1.212 |
H13 |
-1.972 |
-1.430 |
-0.464 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 | | 1.3719 | 2.3281 | 2.3263 | 1.4555 | 2.3009 | 1.0071 | 2.9437 | 3.1686 | 3.2755 | 2.7807 | 2.1254 | 2.1143 |
C2 | 1.3719 | | 1.5291 | 2.4187 | 2.3710 | 1.2078 | 2.0582 | 2.1339 | 2.1686 | 3.3580 | 2.9069 | 2.9365 | 3.2443 | C3 | 2.3281 | 1.5291 | | 1.5351 | 2.4123 | 2.4564 | 3.2734 | 1.0981 | 1.0930 | 2.2144 | 2.1695 | 2.9044 | 3.3515 | C4 | 2.3263 | 2.4187 | 1.5351 | | 1.5412 | 3.5912 | 3.3041 | 2.1956 | 2.2274 | 1.0940 | 1.0959 | 2.1942 | 2.2067 | C5 | 1.4555 | 2.3710 | 2.4123 | 1.5412 | | 3.5267 | 2.1762 | 2.9168 | 3.3580 | 2.2030 | 2.1657 | 1.1008 | 1.0950 | O6 | 2.3009 | 1.2078 | 2.4564 | 3.5912 | 3.5267 | | 2.5817 | 2.8537 | 2.7471 | 4.5065 | 3.9868 | 4.0137 | 4.3455 | H7 | 1.0071 | 2.0582 | 3.2734 | 3.3041 | 2.1762 | 2.5817 | | 3.7846 | 4.0845 | 4.2094 | 3.7109 | 2.6142 | 2.5661 | H8 | 2.9437 | 2.1339 | 1.0981 | 2.1956 | 2.9168 | 2.8537 | 3.7846 | | 1.7684 | 2.4537 | 3.0619 | 3.0107 | 3.9641 | H9 | 3.1686 | 2.1686 | 1.0930 | 2.2274 | 3.3580 | 2.7471 | 4.0845 | 1.7684 | | 2.8119 | 2.4322 | 3.9605 | 4.1697 | H10 | 3.2755 | 3.3580 | 2.2144 | 1.0940 | 2.2030 | 4.5065 | 4.2094 | 2.4537 | 2.8119 | | 1.7737 | 2.4329 | 2.7539 | H11 | 2.7807 | 2.9069 | 2.1695 | 1.0959 | 2.1657 | 3.9868 | 3.7109 | 3.0619 | 2.4322 | 1.7737 | | 3.0562 | 2.3954 | H12 | 2.1254 | 2.9365 | 2.9044 | 2.1942 | 1.1008 | 4.0137 | 2.6142 | 3.0107 | 3.9605 | 2.4329 | 3.0562 | | 1.7796 | H13 | 2.1143 | 3.2443 | 3.3515 | 2.2067 | 1.0950 | 4.3455 | 2.5661 | 3.9641 | 4.1697 | 2.7539 | 2.3954 | 1.7796 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
106.617 |
|
N1 |
C2 |
O6 |
126.110 |
N1 |
C5 |
C4 |
101.808 |
|
N1 |
C5 |
H12 |
111.750 |
N1 |
C5 |
H13 |
111.203 |
|
C2 |
N1 |
C5 |
113.946 |
C2 |
N1 |
H7 |
119.008 |
|
C2 |
C3 |
C4 |
104.247 |
C2 |
C3 |
H8 |
107.497 |
|
C2 |
C3 |
H9 |
110.494 |
C3 |
C2 |
O6 |
127.268 |
|
C3 |
C4 |
C5 |
103.283 |
C3 |
C4 |
H10 |
113.703 |
|
C3 |
C4 |
H11 |
109.971 |
C4 |
C3 |
H8 |
111.907 |
|
C4 |
C3 |
H9 |
114.844 |
C4 |
C5 |
H12 |
111.203 |
|
C4 |
C5 |
H13 |
112.563 |
C5 |
N1 |
H7 |
123.155 |
|
C5 |
C4 |
H10 |
112.333 |
C5 |
C4 |
H11 |
109.256 |
|
H8 |
C3 |
H9 |
107.627 |
H10 |
C4 |
H11 |
108.187 |
|
H12 |
C5 |
H13 |
108.281 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability