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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-285.762003
Energy at 298.15K-285.769987
HF Energy-284.870541
Nuclear repulsion energy228.463109
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 MP2/6-31G**
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 3817 3574 38.69      
2 A 3670 3437 44.30      
3 A 3340 3128 8.60      
4 A 3243 3037 10.96      
5 A 3239 3033 2.50      
6 A 3220 3016 11.90      
7 A 3132 2933 13.41      
8 A 1800 1685 203.66      
9 A 1719 1610 30.37      
10 A 1654 1549 100.24      
11 A 1552 1453 12.95      
12 A 1531 1434 6.72      
13 A 1491 1397 17.91      
14 A 1462 1369 10.86      
15 A 1427 1336 67.67      
16 A 1266 1186 48.64      
17 A 1120 1049 3.04      
18 A 1099 1029 0.14      
19 A 1047 980 4.78      
20 A 983 920 2.24      
21 A 937 878 36.85      
22 A 823 771 13.52      
23 A 767 718 4.99      
24 A 692 648 16.63      
25 A 583 546 37.82      
26 A 570 533 8.42      
27 A 514 481 10.96      
28 A 422 396 206.59      
29 A 374 351 4.67      
30 A 313 293 4.29      
31 A 265 248 8.88      
32 A 168 157 0.18      
33 A 80 75 3.33      

Unscaled Zero Point Vibrational Energy (zpe) 24158.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 22624.0 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 MP2/6-31G**
ABC
0.17310 0.11233 0.07291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.661 0.759 0.266
H2 -2.613 0.442 0.356
H3 -1.378 1.529 0.847
C4 1.666 -0.908 0.277
H5 1.494 -1.335 1.265
H6 1.522 -1.709 -0.446
H7 2.692 -0.550 0.223
C8 1.062 1.460 -0.291
H9 0.337 2.217 -0.554
H10 2.104 1.748 -0.303
C11 -0.744 -0.217 -0.041
O12 -1.077 -1.359 -0.363
C13 0.695 0.200 -0.003

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.00751.00503.72103.91604.08974.54582.86602.60573.93411.37422.28532.4364
H21.00751.71664.48714.56574.72885.39843.86763.56124.93872.02112.47353.3362
H31.00501.71663.94054.07724.53454.61282.69322.31933.67382.05893.14542.6051
C43.72104.48713.94051.09021.08841.08812.50853.49592.75392.52682.85231.4992
H53.91604.56574.07721.09021.75131.77173.22794.15523.51302.82143.04262.1451
H64.08974.72884.53451.08841.75131.77743.20534.10203.50862.74252.62342.1266
H74.54585.39844.61281.08811.77171.77742.63833.71582.43013.46213.89912.1449
C82.86603.86762.69322.50853.22793.20532.63831.08081.08152.47713.53901.3433
H92.60573.56122.31933.49594.15524.10203.71581.08081.84532.71263.85012.1215
H103.93414.93873.67382.75393.51303.50862.43011.08151.84533.47044.44722.1148
C111.37422.02112.05892.52682.82142.74253.46212.47712.71263.47041.23201.4989
O122.28532.47353.14542.85233.04262.62343.89913.53903.85014.44721.23202.3876
C132.43643.33622.60511.49922.14512.12662.14491.34332.12152.11481.49892.3876

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.439 C1 H11 H13 115.922
C2 C1 C3 117.082 C2 C1 H11 115.248
C3 C1 H11 119.041 C4 H13 H8 123.802
C4 H13 H11 114.870 O5 C4 N6 106.997
O5 C4 H7 108.850 O5 C4 H13 110.885
N6 C4 H7 109.500 N6 C4 H13 109.515
H7 C4 H13 111.002 H8 H13 H11 121.181
H9 H8 H10 117.162 H9 H8 H13 121.758
H10 H8 H13 121.045 H12 H11 H13 121.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability