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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-286.067801
Energy at 298.15K-286.075721
HF Energy-284.976024
Nuclear repulsion energy229.182569
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/Def2TZVPP
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 3765 3583 46.13      
2 A 3621 3446 47.30      
3 A 3281 3122 5.40      
4 A 3187 3032 9.83      
5 A 3185 3030 1.63      
6 A 3163 3009 6.71      
7 A 3083 2934 11.69      
8 A 1758 1673 245.64      
9 A 1686 1604 42.15      
10 A 1614 1536 97.89      
11 A 1505 1432 19.38      
12 A 1486 1414 9.23      
13 A 1458 1387 15.41      
14 A 1424 1355 18.14      
15 A 1396 1328 59.92      
16 A 1244 1184 48.50      
17 A 1098 1044 2.79      
18 A 1074 1022 0.16      
19 A 1022 973 6.26      
20 A 969 922 3.40      
21 A 948 902 35.41      
22 A 825 785 9.59      
23 A 757 720 4.48      
24 A 683 650 6.69      
25 A 576 548 17.45      
26 A 563 536 6.39      
27 A 504 480 3.16      
28 A 381 363 89.29      
29 A 364 347 104.45      
30 A 321 306 4.34      
31 A 263 250 11.21      
32 A 177 169 0.22      
33 A 72 69 3.68      

Unscaled Zero Point Vibrational Energy (zpe) 23726.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22576.1 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/Def2TZVPP
ABC
0.17468 0.11320 0.07306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.661 0.753 0.244
H2 -2.610 0.436 0.350
H3 -1.377 1.544 0.792
C4 1.668 -0.902 0.258
H5 1.496 -1.341 1.240
H6 1.528 -1.696 -0.472
H7 2.691 -0.536 0.208
C8 1.053 1.463 -0.268
H9 0.325 2.223 -0.512
H10 2.095 1.751 -0.277
C11 -0.743 -0.219 -0.045
O12 -1.068 -1.363 -0.333
C13 0.693 0.200 -0.007

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.00621.00313.71753.91674.08424.53872.85172.58453.92111.36842.27192.4306
H21.00621.71574.48334.56154.72715.39103.85413.54324.92542.01832.46593.3303
H31.00311.71573.94184.09594.53144.60572.65212.24923.63842.05223.13222.5935
C43.71754.48333.94181.08951.08791.08732.49913.48732.74002.52342.83671.4956
H53.91674.56154.09591.08951.74911.77233.21414.14053.49612.81413.00792.1394
H64.08424.72714.53141.08791.74911.77773.20084.09983.49912.74202.62092.1239
H74.53875.39104.60571.08731.77231.77772.62743.70502.41303.45693.88632.1403
C82.85173.85412.65212.49913.21413.20082.62741.08051.08112.47013.53351.3383
H92.58453.54322.24923.48734.14054.09983.70501.08051.84642.70613.85132.1169
H103.92114.92543.63842.74003.49613.49912.41301.08111.84643.46214.43892.1081
C111.36842.01832.05222.52342.81412.74203.45692.47012.70613.46211.22351.4956
O122.27192.46593.13222.83673.00792.62093.88633.53353.85134.43891.22352.3769
C132.43063.33032.59351.49562.13942.12392.14031.33832.11692.10811.49562.3769

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.358 C1 H11 H13 116.070
C2 C1 C3 117.279 C2 C1 H11 115.576
C3 C1 H11 119.048 C4 H13 H8 123.648
C4 H13 H11 115.052 O5 C4 N6 106.886
O5 C4 H7 109.009 O5 C4 H13 110.722
N6 C4 H7 109.615 N6 C4 H13 109.583
H7 C4 H13 110.935 H8 H13 H11 121.203
H9 H8 H10 117.329 H9 H8 H13 121.770
H10 H8 H13 120.863 H12 H11 H13 121.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability