return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-285.728620
Energy at 298.15K-285.736602
HF Energy-284.853907
Nuclear repulsion energy228.408725
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=FULL/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 3748 3531 40.09      
2 A 3613 3404 48.15      
3 A 3306 3114 7.79      
4 A 3215 3029 11.00      
5 A 3214 3028 0.79      
6 A 3194 3009 10.42      
7 A 3110 2931 11.56      
8 A 1802 1698 207.15      
9 A 1717 1618 29.75      
10 A 1656 1560 105.75      
11 A 1556 1466 14.68      
12 A 1536 1447 8.23      
13 A 1493 1406 20.75      
14 A 1468 1383 8.57      
15 A 1432 1349 70.83      
16 A 1270 1196 48.33      
17 A 1125 1060 2.92      
18 A 1103 1039 0.28      
19 A 1051 990 5.38      
20 A 984 927 2.54      
21 A 938 884 42.51      
22 A 826 778 15.39      
23 A 768 724 5.07      
24 A 696 655 18.87      
25 A 587 553 43.39      
26 A 572 539 9.41      
27 A 518 488 13.49      
28 A 429 404 214.88      
29 A 377 355 4.86      
30 A 314 296 4.78      
31 A 267 251 8.89      
32 A 167 157 0.16      
33 A 78 74 3.50      

Unscaled Zero Point Vibrational Energy (zpe) 24062.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22671.7 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=FULL/6-31G*
ABC
0.17311 0.11231 0.07299

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.660 0.758 0.269
H2 -2.616 0.437 0.360
H3 -1.380 1.529 0.858
C4 1.664 -0.908 0.279
H5 1.484 -1.343 1.267
H6 1.529 -1.709 -0.451
H7 2.694 -0.547 0.236
C8 1.062 1.459 -0.293
H9 0.338 2.221 -0.561
H10 2.107 1.751 -0.305
C11 -0.743 -0.216 -0.042
O12 -1.076 -1.356 -0.367
C13 0.695 0.200 -0.003

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01261.00993.71823.91074.09574.54572.86592.61143.93791.37352.28342.4356
H21.01261.72244.48754.56094.73825.40243.87243.57144.94762.02442.47313.3398
H31.00991.72243.94234.07664.54574.61512.70052.33353.68322.06443.14912.6108
C43.71824.48753.94231.09421.09241.09222.50803.50052.75792.52492.85141.4986
H53.91074.56094.07661.09421.75671.77803.23434.16623.52612.81773.03722.1486
H64.09574.73824.54571.09241.75671.78313.20584.10793.51082.74932.63102.1307
H74.54575.40244.61511.09221.77801.78312.63983.72162.43283.46423.90352.1475
C82.86593.87242.70052.50803.23433.20582.63981.08491.08582.47473.53551.3424
H92.61143.57142.33353.50054.16624.10793.72161.08491.84872.71593.85112.1266
H103.93794.94763.68322.75793.52613.51082.43281.08581.84873.47304.44892.1190
C111.37352.02442.06442.52492.81772.74933.46422.47472.71593.47301.23151.4976
O122.28342.47313.14912.85143.03722.63103.90353.53553.85114.44891.23152.3859
C132.43563.33982.61081.49862.14862.13072.14751.34242.12662.11901.49762.3859

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.362 C1 H11 H13 115.998
C2 C1 C3 116.765 C2 C1 H11 115.247
C3 C1 H11 119.239 C4 H13 H8 123.863
C4 H13 H11 114.853 O5 C4 N6 106.907
O5 C4 H7 108.821 O5 C4 H13 110.963
N6 C4 H7 109.411 N6 C4 H13 109.646
H7 C4 H13 110.995 H8 H13 H11 121.141
H9 H8 H10 116.786 H9 H8 H13 121.997
H10 H8 H13 121.176 H12 H11 H13 121.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability