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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-285.771133
Energy at 298.15K-285.779153
HF Energy-284.881467
Nuclear repulsion energy227.482709
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/cc-pVDZ
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 3735 3558 32.28      
2 A 3595 3424 33.79      
3 A 3297 3140 6.84      
4 A 3203 3051 9.89      
5 A 3192 3040 2.89      
6 A 3180 3029 9.27      
7 A 3089 2942 14.50      
8 A 1796 1711 195.79      
9 A 1695 1614 25.43      
10 A 1610 1534 91.84      
11 A 1488 1417 21.34      
12 A 1470 1400 8.91      
13 A 1447 1379 20.90      
14 A 1426 1359 27.49      
15 A 1388 1323 36.04      
16 A 1245 1186 40.51      
17 A 1112 1059 7.95      
18 A 1065 1015 0.12      
19 A 1016 968 4.74      
20 A 969 923 2.45      
21 A 937 892 31.08      
22 A 826 786 17.44      
23 A 763 726 7.62      
24 A 680 648 17.53      
25 A 583 555 56.73      
26 A 556 529 35.80      
27 A 519 494 15.25      
28 A 451 430 129.31      
29 A 374 356 2.01      
30 A 323 308 5.53      
31 A 267 254 6.77      
32 A 173 165 0.17      
33 A 77 73 3.70      

Unscaled Zero Point Vibrational Energy (zpe) 23772.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22642.9 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/cc-pVDZ
ABC
0.17184 0.11252 0.07172

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.680 0.766 0.204
H2 -2.625 0.415 0.341
H3 -1.403 1.511 0.836
C4 1.682 -0.906 0.237
H5 1.515 -1.377 1.220
H6 1.537 -1.694 -0.519
H7 2.718 -0.536 0.188
C8 1.056 1.486 -0.250
H9 0.312 2.253 -0.484
H10 2.110 1.781 -0.258
C11 -0.748 -0.228 -0.036
O12 -1.064 -1.382 -0.309
C13 0.695 0.206 0.001

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01691.01453.75583.98004.11434.58682.86502.57903.95071.38402.29362.4493
H21.01691.71384.50614.59614.74385.42833.87803.56124.96392.01882.46713.3438
H31.01451.71383.96514.12404.55544.64672.68812.28803.68952.05223.12962.6085
C43.75584.50613.96511.10321.10151.10072.52023.51832.76622.53802.84011.5054
H53.98004.59614.12401.10321.76831.79383.25094.18703.53772.83252.99862.1597
H64.11434.74384.55541.10151.76831.79913.22744.13313.53232.75762.62782.1421
H74.58685.42834.64671.10071.79381.79912.65373.74422.43723.48673.90702.1622
C82.86503.87802.68812.52023.25093.22742.65371.09391.09502.49713.56681.3532
H92.57903.56122.28803.51834.18704.13313.74421.09391.87242.73483.89102.1386
H103.95074.96393.68952.76623.53773.53232.43721.09501.87243.50074.48182.1333
C111.38402.01882.05222.53802.83252.75763.48672.49712.73483.50071.22771.5077
O122.29362.46713.12962.84012.99862.62783.90703.56683.89104.48181.22772.3903
C132.44933.34382.60851.50542.15972.14212.16221.35322.13862.13331.50772.3903

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.749 C1 H11 H13 115.716
C2 C1 C3 115.054 C2 C1 H11 113.584
C3 C1 H11 116.824 C4 H13 H8 123.591
C4 H13 H11 114.776 O5 C4 N6 106.656
O5 C4 H7 108.964 O5 C4 H13 110.831
N6 C4 H7 109.558 N6 C4 H13 109.538
H7 C4 H13 111.183 H8 H13 H11 121.490
H9 H8 H10 117.614 H9 H8 H13 121.480
H10 H8 H13 120.875 H12 H11 H13 121.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability