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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-285.897138
Energy at 298.15K-285.905105
HF Energy-284.955212
Nuclear repulsion energy228.688152
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/TZVP
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 3758 3562 39.38      
2 A 3616 3428 43.85      
3 A 3292 3120 6.68      
4 A 3195 3028 5.99      
5 A 3191 3025 8.97      
6 A 3167 3002 10.23      
7 A 3086 2926 14.19      
8 A 1764 1672 255.01      
9 A 1690 1602 37.14      
10 A 1629 1544 88.22      
11 A 1517 1438 16.70      
12 A 1492 1414 7.99      
13 A 1469 1393 12.14      
14 A 1435 1360 4.79      
15 A 1398 1325 84.89      
16 A 1246 1181 52.31      
17 A 1108 1051 5.65      
18 A 1082 1025 0.74      
19 A 1036 982 5.90      
20 A 970 919 2.12      
21 A 862 817 41.55      
22 A 809 767 8.33      
23 A 760 720 4.58      
24 A 691 655 7.53      
25 A 578 547 13.09      
26 A 560 531 25.03      
27 A 520 493 5.75      
28 A 434 411 203.30      
29 A 369 350 0.64      
30 A 292 277 4.40      
31 A 259 245 6.46      
32 A 182 173 0.34      
33 A 80 76 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 23768.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 22530.4 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/TZVP
ABC
0.17353 0.11056 0.07416

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.653 0.743 0.317
H2 -2.621 0.469 0.368
H3 -1.359 1.543 0.847
C4 1.690 -0.889 0.305
H5 2.332 -0.585 1.132
H6 1.184 -1.813 0.570
H7 2.322 -1.088 -0.560
C8 1.046 1.444 -0.327
H9 0.320 2.197 -0.607
H10 2.087 1.742 -0.354
C11 -0.757 -0.232 -0.043
O12 -1.087 -1.347 -0.401
C13 0.689 0.195 -0.004

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.00681.00453.72034.27933.82724.46392.86202.61943.92941.37212.28082.4266
H21.00681.72504.52045.12144.44155.26523.85713.54734.93032.03322.49853.3419
H31.00451.72503.93794.27064.22044.73912.67792.31543.65512.07543.15992.5953
C43.72034.52043.93791.09021.08701.09012.50173.49722.74072.55782.90181.5076
H54.27935.12144.27061.09021.77271.76602.81173.84922.77223.32423.82362.1448
H63.82724.44154.22041.08701.77271.76053.38194.26773.78272.57752.51322.1468
H74.46395.26524.73911.09011.76601.76052.84583.84742.84723.23793.42262.1506
C82.86203.85712.67792.50172.81173.38192.84581.08221.08372.47853.51341.3387
H92.61943.54732.31543.49723.84924.26773.84741.08221.84262.71653.81822.1228
H103.92944.93033.65512.74072.77223.78272.84721.08371.84263.47654.42922.1142
C111.37212.03322.07542.55783.32422.57753.23792.47852.71653.47651.21611.5086
O122.28082.49853.15992.90183.82362.51323.42263.51343.81824.42921.21612.3853
C132.42663.34192.59531.50762.14482.14682.15061.33872.12282.11421.50862.3853

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 123.465 C1 H11 H13 114.693
C2 C1 C3 118.108 C2 C1 H11 116.605
C3 C1 H11 120.899 C4 H13 H8 122.915
C4 H13 H11 115.989 O5 C4 N6 109.020
O5 C4 H7 108.189 O5 C4 H13 110.271
N6 C4 H7 107.928 N6 C4 H13 110.618
H7 C4 H13 110.739 H8 H13 H11 120.906
H9 H8 H10 116.583 H9 H8 H13 122.177
H10 H8 H13 121.207 H12 H11 H13 121.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability