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All results from a given calculation for C4H7NO (2-Pyrrolidinone)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-285.840687
Energy at 298.15K-285.850213
HF Energy-284.938167
Nuclear repulsion energy239.893685
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3670 3488 33.26      
2 A 3179 3021 21.12      
3 A 3168 3011 11.74      
4 A 3140 2984 30.95      
5 A 3108 2954 18.99      
6 A 3094 2940 11.95      
7 A 3053 2901 62.85      
8 A 1831 1740 400.37      
9 A 1571 1493 2.32      
10 A 1537 1460 9.82      
11 A 1507 1433 6.36      
12 A 1469 1396 37.66      
13 A 1391 1322 8.42      
14 A 1369 1301 12.53      
15 A 1332 1265 42.29      
16 A 1289 1225 57.16      
17 A 1272 1208 27.35      
18 A 1233 1172 2.09      
19 A 1210 1150 5.90      
20 A 1114 1059 4.35      
21 A 1106 1051 12.25      
22 A 1026 975 14.02      
23 A 950 903 0.43      
24 A 929 883 1.81      
25 A 911 866 4.74      
26 A 835 793 5.88      
27 A 704 669 15.22      
28 A 642 610 17.80      
29 A 568 540 51.78      
30 A 502 477 72.51      
31 A 469 446 10.47      
32 A 225 214 5.39      
33 A 145 138 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 24774.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 23543.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
0.24102 0.11512 0.08286

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.078 -1.092 -0.084
C2 0.903 0.000 -0.011
C3 -0.009 1.214 0.152
C4 -1.402 0.691 -0.208
C5 -1.326 -0.805 0.148
O6 2.120 -0.013 -0.041
H7 0.475 -2.017 -0.027
H8 0.054 1.542 1.195
H9 0.342 2.034 -0.476
H10 -2.210 1.196 0.327
H11 -1.580 0.801 -1.281
H12 -1.612 -0.986 1.192
H13 -1.965 -1.416 -0.495

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13
N11.37152.31972.32031.45152.31051.00842.92873.16183.26102.78612.12032.1088
C21.37151.52712.41502.37601.21712.06242.13372.16083.35162.90192.95743.2359
C32.31971.52711.53082.41052.46513.27201.09561.09112.20732.16532.91363.3409
C42.32032.41501.53081.53923.59583.30002.19392.21771.09171.09322.19412.1997
C51.45152.37602.41051.53923.54132.17822.91743.35142.19432.16411.09811.0931
O62.31051.21712.46513.59583.54132.59282.86652.74644.51023.98594.04924.3434
H71.00842.06243.27203.30002.17822.59283.78684.07834.20173.70622.62812.5565
H82.92872.13371.09562.19392.91742.86653.78681.76592.44903.05743.02733.9605
H93.16182.16081.09112.21773.35142.74644.07831.76592.80292.42073.96484.1506
H103.26103.35162.20731.09172.19434.51024.20172.44902.80291.77072.42172.7489
H112.78612.90192.16531.09322.16413.98593.70623.05742.42071.77073.05102.3836
H122.12032.95742.91362.19411.09814.04922.62813.02733.96482.42173.05101.7771
H132.10883.23593.34092.19971.09314.34342.55653.96054.15062.74892.38361.7771

picture of 2-Pyrrolidinone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 106.190 N1 C2 O6 126.292
N1 C5 C4 101.720 N1 C5 H12 111.780
N1 C5 H13 111.150 C2 N1 C5 114.596
C2 N1 H7 119.353 C2 C3 C4 104.321
C2 C3 H8 107.748 C2 C3 H9 110.125
C3 C2 O6 127.501 C3 C4 C5 103.472
C3 C4 H10 113.577 C3 C4 H11 110.102
C4 C3 H8 112.233 C4 C3 H9 114.487
C4 C5 H12 111.499 C4 C5 H13 112.258
C5 N1 H7 123.618 C5 C4 H10 111.903
C5 C4 H11 109.423 H8 C3 H9 107.721
H10 C4 H11 108.272 H12 C5 H13 108.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability