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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP3=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-285.756782
Energy at 298.15K-285.764817
HF Energy-284.855375
Nuclear repulsion energy228.714776
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=FULL/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 3764 3532 35.34      
2 A 3644 3419 43.13      
3 A 3298 3095 8.97      
4 A 3216 3017 3.73      
5 A 3204 3007 10.18      
6 A 3182 2986 12.30      
7 A 3110 2918 12.56      
8 A 1874 1759 270.62      
9 A 1758 1650 24.17      
10 A 1679 1576 123.10      
11 A 1554 1458 15.87      
12 A 1534 1439 8.05      
13 A 1498 1406 22.86      
14 A 1480 1389 15.22      
15 A 1444 1355 66.34      
16 A 1280 1201 49.59      
17 A 1150 1079 3.71      
18 A 1105 1037 0.32      
19 A 1056 991 5.32      
20 A 987 926 2.33      
21 A 952 893 41.83      
22 A 837 785 21.81      
23 A 777 729 5.50      
24 A 700 657 21.85      
25 A 593 556 34.40      
26 A 571 535 38.51      
27 A 526 493 14.08      
28 A 438 411 207.27      
29 A 382 358 3.79      
30 A 321 302 5.21      
31 A 271 254 8.76      
32 A 167 156 0.13      
33 A 77 72 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 24213.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 22719.5 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 MP3=FULL/6-31G*
ABC
0.17422 0.11242 0.07289

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.670 0.743 0.258
H2 -2.626 0.428 0.338
H3 -1.403 1.542 0.814
C4 1.674 -0.901 0.268
H5 1.488 -1.354 1.247
H6 1.559 -1.690 -0.478
H7 2.700 -0.524 0.242
C8 1.049 1.468 -0.280
H9 0.321 2.233 -0.533
H10 2.092 1.772 -0.298
C11 -0.746 -0.228 -0.035
O12 -1.060 -1.361 -0.354
C13 0.695 0.207 -0.003

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01051.00833.72633.91774.10944.54992.86472.60923.93931.37222.27482.4388
H21.01051.72144.50184.57514.76095.41173.86943.56414.94712.02622.47613.3460
H31.00831.72143.96654.11504.57034.62932.68642.29453.67502.06993.14752.6176
C43.72634.50183.96651.09491.09311.09292.51033.50612.76382.53022.84211.5031
H53.91774.57514.11501.09491.75941.77993.23894.17133.53932.81133.00972.1517
H64.10944.76094.57031.09311.75941.78413.20524.11443.50812.76502.64232.1378
H74.54995.41174.62931.09291.77991.78412.63953.72332.43613.46983.89832.1484
C82.86473.86942.68642.51033.23893.20522.63951.08601.08662.48143.52931.3389
H92.60923.56412.29453.50614.17134.11443.72331.08601.84512.72803.85432.1275
H103.93934.94713.67502.76383.53933.50812.43611.08661.84513.48184.44482.1188
C111.37222.02622.06992.53022.81132.76503.46982.48142.72803.48181.21831.5052
O122.27482.47613.14752.84213.00972.64233.89833.52933.85434.44481.21832.3792
C132.43883.34602.61761.50312.15172.13782.14841.33892.12752.11881.50522.3792

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.720 C1 H11 H13 115.817
C2 C1 C3 117.013 C2 C1 H11 115.670
C3 C1 H11 120.023 C4 H13 H8 123.979
C4 H13 H11 114.512 O5 C4 N6 107.053
O5 C4 H7 108.883 O5 C4 H13 110.853
N6 C4 H7 109.404 N6 C4 H13 109.859
H7 C4 H13 110.705 H8 H13 H11 121.385
H9 H8 H10 116.257 H9 H8 H13 122.306
H10 H8 H13 121.404 H12 H11 H13 121.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability