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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-285.731648
Energy at 298.15K-285.739677
HF Energy-284.855181
Nuclear repulsion energy228.509146
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3762 3531 34.81      
2 A 3642 3418 42.52      
3 A 3297 3095 9.00      
4 A 3214 3017 3.76      
5 A 3203 3007 10.25      
6 A 3181 2986 12.49      
7 A 3109 2918 12.68      
8 A 1871 1756 269.07      
9 A 1756 1648 24.22      
10 A 1679 1575 121.33      
11 A 1554 1458 15.45      
12 A 1533 1439 7.94      
13 A 1497 1405 22.77      
14 A 1479 1388 15.33      
15 A 1443 1354 66.55      
16 A 1278 1200 49.57      
17 A 1149 1079 4.13      
18 A 1104 1037 0.30      
19 A 1055 990 5.23      
20 A 985 925 2.27      
21 A 948 890 41.97      
22 A 833 782 21.66      
23 A 776 728 5.60      
24 A 698 655 22.92      
25 A 592 555 36.83      
26 A 569 534 41.17      
27 A 525 493 15.44      
28 A 442 414 201.76      
29 A 381 358 2.81      
30 A 319 300 5.21      
31 A 270 253 8.40      
32 A 166 156 0.14      
33 A 78 73 3.86      

Unscaled Zero Point Vibrational Energy (zpe) 24193.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 22707.7 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 MP3/6-31G*
ABC
0.17391 0.11214 0.07277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.675 0.745 0.254
H2 -2.621 0.405 0.358
H3 -1.407 1.508 0.856
C4 1.678 -0.901 0.270
H5 1.497 -1.349 1.252
H6 1.555 -1.695 -0.471
H7 2.704 -0.527 0.235
C8 1.050 1.468 -0.280
H9 0.321 2.230 -0.537
H10 2.093 1.771 -0.292
C11 -0.744 -0.222 -0.042
O12 -1.062 -1.358 -0.354
C13 0.697 0.206 -0.005

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01081.00863.73473.92954.11224.56022.86942.61013.94311.37472.27312.4458
H21.01081.71494.49324.56394.74685.40743.87493.57584.95092.01902.45813.3433
H31.00861.71493.95694.09254.55964.62872.70702.33373.69252.05883.12992.6191
C43.73474.49323.95691.09511.09311.09282.51123.50572.76152.53382.84691.5040
H53.92954.56394.09251.09511.75851.77963.23794.17043.53212.82203.02122.1535
H64.11224.74684.55961.09311.75851.78433.20874.11463.51212.76352.64132.1373
H74.56025.40744.62871.09281.77961.78432.64253.72522.43593.47243.90172.1506
C82.86943.87492.70702.51123.23793.20872.64251.08531.08612.47603.52891.3391
H92.61013.57582.33373.50574.17044.11463.72521.08531.84692.71833.84932.1260
H103.94314.95093.69252.76153.53213.51212.43591.08611.84693.47594.44402.1169
C111.37472.01902.05882.53382.82202.76353.47242.47602.71833.47591.22031.5032
O122.27312.45813.12992.84693.02122.64133.90173.52893.84934.44401.22032.3795
C132.44583.34332.61911.50402.15352.13732.15061.33912.12602.11691.50322.3795

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.205 C1 H11 H13 116.326
C2 C1 C3 116.254 C2 C1 H11 114.783
C3 C1 H11 118.707 C4 H13 H8 123.975
C4 H13 H11 114.831 O5 C4 N6 106.958
O5 C4 H7 108.860 O5 C4 H13 110.927
N6 C4 H7 109.430 N6 C4 H13 109.749
H7 C4 H13 110.826 H8 H13 H11 121.071
H9 H8 H10 116.537 H9 H8 H13 122.193
H10 H8 H13 121.234 H12 H11 H13 121.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability