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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-285.930668
Energy at 298.15K-285.938695
HF Energy-284.917601
Nuclear repulsion energy228.574428
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/6-311G*
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 3771 3571 30.89      
2 A 3635 3443 37.10      
3 A 3281 3108 8.36      
4 A 3191 3022 12.08      
5 A 3185 3016 3.09      
6 A 3167 3000 11.11      
7 A 3086 2923 13.62      
8 A 1794 1699 239.47      
9 A 1695 1605 33.77      
10 A 1679 1590 86.14      
11 A 1530 1449 19.13      
12 A 1510 1431 11.89      
13 A 1469 1391 21.93      
14 A 1449 1372 11.54      
15 A 1414 1339 76.72      
16 A 1259 1192 44.74      
17 A 1128 1069 6.53      
18 A 1082 1025 0.22      
19 A 1039 984 5.46      
20 A 976 924 2.67      
21 A 909 861 45.89      
22 A 825 781 17.32      
23 A 764 724 5.95      
24 A 697 660 15.69      
25 A 584 553 48.77      
26 A 573 543 13.64      
27 A 526 498 29.18      
28 A 462 437 185.97      
29 A 374 354 1.29      
30 A 311 295 5.50      
31 A 264 250 6.99      
32 A 169 160 0.17      
33 A 80 76 3.71      

Unscaled Zero Point Vibrational Energy (zpe) 23937.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 22671.1 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=FULL/6-311G*
ABC
0.17338 0.11197 0.07319

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.660 0.755 0.280
H2 -2.612 0.437 0.371
H3 -1.372 1.504 0.885
C4 1.665 -0.906 0.288
H5 1.476 -1.343 1.272
H6 1.534 -1.707 -0.442
H7 2.696 -0.549 0.252
C8 1.062 1.457 -0.302
H9 0.335 2.214 -0.578
H10 2.107 1.748 -0.316
C11 -0.747 -0.219 -0.044
O12 -1.075 -1.347 -0.381
C13 0.695 0.200 -0.000

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.00761.00503.71683.90154.09694.54632.87022.61593.94121.37372.27972.4354
H21.00761.71414.48354.54884.73785.39923.87133.56924.94572.02002.47193.3358
H31.00501.71413.92344.04654.53014.60032.70842.35723.68922.05523.13372.5995
C43.71684.48353.92341.09351.09161.09122.50983.50052.75792.52972.85471.4995
H53.90154.54884.04651.09351.75341.77733.23964.16873.53262.81733.03962.1476
H64.09694.73784.53011.09161.75341.78113.20264.10253.50472.75242.63452.1302
H74.54635.39924.60031.09121.77731.78112.64603.72722.43813.47063.90562.1510
C82.87023.87132.70842.50983.23963.20262.64601.08451.08552.47943.52651.3438
H92.61593.56922.35723.50054.16874.10253.72721.08451.85102.71563.83512.1254
H103.94124.94573.68922.75793.53263.50472.43811.08551.85103.47714.43982.1191
C111.37372.02002.05522.52972.81732.75243.47062.47942.71563.47711.22211.5021
O122.27972.47193.13372.85473.03962.63453.90563.52653.83514.43981.22212.3815
C132.43543.33582.59951.49952.14762.13022.15101.34382.12542.11911.50212.3815

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.748 C1 H11 H13 115.664
C2 C1 C3 116.796 C2 C1 H11 115.186
C3 C1 H11 118.717 C4 H13 H8 123.845
C4 H13 H11 114.866 O5 C4 N6 106.735
O5 C4 H7 108.888 O5 C4 H13 110.863
N6 C4 H7 109.371 N6 C4 H13 109.591
H7 C4 H13 111.276 H8 H13 H11 121.099
H9 H8 H10 117.085 H9 H8 H13 121.792
H10 H8 H13 121.085 H12 H11 H13 121.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability