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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-283.854641
Energy at 298.15K-283.862627
HF Energy-283.265303
Nuclear repulsion energy226.454795
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 MP2/3-21G*
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 3705 3525 32.11      
2 A 3565 3391 40.46      
3 A 3253 3095 12.70      
4 A 3178 3023 7.73      
5 A 3171 3017 4.66      
6 A 3155 3001 13.71      
7 A 3088 2938 11.45      
8 A 1726 1642 153.31      
9 A 1693 1610 22.67      
10 A 1666 1584 44.38      
11 A 1597 1519 12.84      
12 A 1578 1501 9.83      
13 A 1517 1443 8.85      
14 A 1484 1412 15.47      
15 A 1373 1306 100.04      
16 A 1264 1203 66.59      
17 A 1132 1077 1.71      
18 A 1107 1053 4.36      
19 A 1070 1018 5.33      
20 A 956 910 23.99      
21 A 949 903 25.56      
22 A 833 793 19.25      
23 A 723 688 5.85      
24 A 693 659 30.36      
25 A 596 567 43.56      
26 A 576 548 3.39      
27 A 518 493 6.99      
28 A 442 420 229.17      
29 A 377 358 21.83      
30 A 319 304 4.92      
31 A 268 255 13.88      
32 A 146 139 0.25      
33 A 80 76 4.38      

Unscaled Zero Point Vibrational Energy (zpe) 23897.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 22733.5 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 MP2/3-21G*
ABC
0.16874 0.11161 0.07140

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.666 0.770 0.274
H2 -2.651 0.532 0.247
H3 -1.384 1.636 0.710
C4 1.662 -0.933 0.262
H5 1.553 -1.303 1.288
H6 1.418 -1.756 -0.417
H7 2.697 -0.616 0.105
C8 1.089 1.472 -0.275
H9 0.378 2.252 -0.534
H10 2.138 1.753 -0.282
C11 -0.753 -0.215 -0.040
O12 -1.085 -1.388 -0.340
C13 0.701 0.213 0.000

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01311.01013.73853.96054.04574.58142.89582.65133.96901.37982.31782.4469
H21.01311.74354.55434.70294.71425.47143.89113.56964.97062.05962.54573.3753
H31.01011.74354.00994.19494.54164.70052.66692.24323.66132.09503.21562.6220
C43.73854.55434.00991.09621.09401.09422.52973.52492.78212.53682.84851.5187
H53.96054.70294.19491.09621.76921.78343.21824.16363.48542.87403.10112.1641
H64.04574.71424.54161.09401.76921.79133.24734.14173.58482.68812.53072.1366
H74.58145.47144.70051.09421.78341.79132.66273.74322.46493.47603.88582.1645
C82.89583.89112.66692.52973.21823.24732.66271.08671.08662.50843.59281.3455
H92.65133.56962.24323.52494.16364.14173.74321.08671.84692.75833.92742.1319
H103.96904.97063.66132.78213.48543.58482.46491.08661.84693.50594.50122.1257
C111.37982.05962.09502.53682.87402.68813.47602.50842.75833.50591.25561.5155
O122.31782.54573.21562.84853.10112.53073.88583.59283.92744.50121.25562.4224
C132.44693.37532.62201.51872.16412.13662.16451.34552.13192.12571.51552.4224

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 123.098 C1 H11 H13 115.291
C2 C1 C3 119.022 C2 C1 H11 117.985
C3 C1 H11 121.700 C4 H13 H8 123.960
C4 H13 H11 113.453 O5 C4 N6 107.755
O5 C4 H7 109.011 O5 C4 H13 110.669
N6 C4 H7 109.893 N6 C4 H13 108.633
H7 C4 H13 110.825 H8 H13 H11 122.396
H9 H8 H10 116.380 H9 H8 H13 122.092
H10 H8 H13 121.496 H12 H11 H13 121.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability