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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G2
 hartrees
Energy at 0K-286.124178
Energy at 298.15K-286.116207
Nuclear repulsion energy230.110049
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 HF/6-31G*
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 3957 3728 46.05      
2 A 3830 3609 51.07      
3 A 3421 3223 13.11      
4 A 3343 3150 8.09      
5 A 3301 3110 16.34      
6 A 3277 3087 25.07      
7 A 3215 3029 25.27      
8 A 1975 1860 398.56      
9 A 1866 1758 40.76      
10 A 1797 1693 123.20      
11 A 1639 1544 14.93      
12 A 1622 1528 6.16      
13 A 1589 1497 11.26      
14 A 1568 1477 10.68      
15 A 1515 1427 108.45      
16 A 1345 1267 65.34      
17 A 1216 1146 8.28      
18 A 1180 1111 0.52      
19 A 1122 1057 7.64      
20 A 1095 1031 41.25      
21 A 1028 969 2.97      
22 A 909 856 36.67      
23 A 808 761 5.80      
24 A 751 708 24.07      
25 A 628 592 24.72      
26 A 598 564 33.84      
27 A 553 521 5.95      
28 A 426 401 191.74      
29 A 399 376 45.08      
30 A 353 332 4.97      
31 A 284 268 12.43      
32 A 186 175 0.16      
33 A 77 73 4.06      

Unscaled Zero Point Vibrational Energy (zpe) 25434.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23964.5 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=FULL/6-31G*
ABC
0.17311 0.11231 0.07299

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.660 0.758 0.269
H2 -2.616 0.437 0.360
H3 -1.380 1.529 0.858
C4 1.664 -0.908 0.279
H5 1.484 -1.343 1.267
H6 1.529 -1.709 -0.451
H7 2.694 -0.547 0.236
C8 1.062 1.459 -0.293
H9 0.338 2.221 -0.561
H10 2.107 1.751 -0.305
C11 -0.743 -0.216 -0.042
O12 -1.076 -1.356 -0.367
C13 0.695 0.200 -0.003

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01261.00993.71823.91074.09574.54572.86592.61143.93791.37352.28342.4356
H21.01261.72244.48754.56094.73825.40243.87243.57144.94762.02442.47313.3398
H31.00991.72243.94234.07664.54574.61512.70052.33353.68322.06443.14912.6108
C43.71824.48753.94231.09421.09241.09222.50803.50052.75792.52492.85141.4986
H53.91074.56094.07661.09421.75671.77803.23434.16623.52612.81773.03722.1486
H64.09574.73824.54571.09241.75671.78313.20584.10793.51082.74932.63102.1307
H74.54575.40244.61511.09221.77801.78312.63983.72162.43283.46423.90352.1475
C82.86593.87242.70052.50803.23433.20582.63981.08491.08582.47473.53551.3424
H92.61143.57142.33353.50054.16624.10793.72161.08491.84872.71593.85112.1266
H103.93794.94763.68322.75793.52613.51082.43281.08581.84873.47304.44892.1190
C111.37352.02442.06442.52492.81772.74933.46422.47472.71593.47301.23151.4976
O122.28342.47313.14912.85143.03722.63103.90353.53553.85114.44891.23152.3859
C132.43563.33982.61081.49862.14862.13072.14751.34242.12662.11901.49762.3859

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 31.562 C1 C2 C4 36.087
C2 C1 H7 144.674 C2 C1 H8 172.639
C2 C3 O5 94.070 C2 C3 N6 85.673
C2 C4 H9 51.333 C2 C4 H10 82.234
C2 C4 H11 8.144 C3 C2 C4 61.467
C3 N6 H12 41.065 C3 N6 H13 18.095
O5 C3 N6 22.407 H7 C1 H8 32.552
H9 C4 H10 31.323 H9 C4 H11 50.497
H10 C4 H11 81.819 H12 N6 H13 57.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability