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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-286.305174
Energy at 298.15K 
HF Energy-286.014967
Nuclear repulsion energy228.309764
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 B2PLYP=FULLultrafine/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 3731 3540 30.35      
2 A 3605 3420 35.61      
3 A 3279 3111 10.91      
4 A 3196 3032 5.90      
5 A 3180 3017 11.48      
6 A 3154 2992 13.55      
7 A 3087 2928 15.22      
8 A 1786 1694 224.26      
9 A 1716 1628 37.74      
10 A 1655 1570 95.21      
11 A 1542 1463 14.48      
12 A 1522 1444 7.61      
13 A 1484 1408 14.38      
14 A 1456 1381 4.21      
15 A 1413 1340 81.70      
16 A 1259 1195 49.74      
17 A 1119 1062 4.76      
18 A 1097 1041 0.33      
19 A 1044 991 5.04      
20 A 973 923 3.39      
21 A 951 903 38.03      
22 A 826 784 17.46      
23 A 759 720 5.51      
24 A 687 652 18.16      
25 A 582 553 34.62      
26 A 567 538 11.06      
27 A 515 488 10.07      
28 A 421 399 195.97      
29 A 376 357 9.07      
30 A 323 306 4.43      
31 A 267 254 9.92      
32 A 167 158 0.17      
33 A 76 72 3.86      

Unscaled Zero Point Vibrational Energy (zpe) 23906.2 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 22679.8 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 B2PLYP=FULLultrafine/6-31G*
ABC
0.17358 0.11238 0.07241

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.671 0.751 0.252
H2 -2.630 0.441 0.329
H3 -1.405 1.558 0.795
C4 1.674 -0.904 0.263
H5 1.492 -1.361 1.240
H6 1.553 -1.693 -0.483
H7 2.701 -0.534 0.234
C8 1.057 1.469 -0.275
H9 0.332 2.237 -0.523
H10 2.101 1.768 -0.295
C11 -0.748 -0.228 -0.035
O12 -1.066 -1.367 -0.346
C13 0.696 0.207 -0.002

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01071.00863.73213.92974.11154.55732.86962.61173.94441.37572.28292.4419
H21.01071.72214.50984.59024.76525.42063.87483.56704.95252.03042.48453.3505
H31.00861.72213.97844.13704.57734.64292.68612.28393.67732.07613.15872.6223
C43.73214.50983.97841.09431.09241.09212.51003.50492.76262.53202.84491.5037
H53.92974.59024.13701.09431.75591.77753.23944.17163.53802.81563.01012.1533
H64.11154.76524.57731.09241.75591.78203.20714.11533.50912.76392.64222.1387
H74.55735.42064.64291.09211.77751.78202.64093.72372.43713.47293.90162.1509
C82.86963.87482.68612.51003.23943.20712.64091.08511.08592.48833.54341.3406
H92.61173.56702.28393.50494.17164.11533.72371.08511.84412.73453.87002.1272
H103.94444.95253.67732.76263.53803.50912.43711.08591.84413.48754.45662.1203
C111.37572.03042.07612.53202.81562.76393.47292.48832.73453.48751.22371.5079
O122.28292.48453.15872.84493.01012.64223.90163.54343.87004.45661.22372.3876
C132.44193.35052.62231.50372.15332.13872.15091.34062.12722.12031.50792.3876

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.755 C1 H11 H13 115.667
C2 C1 C3 117.040 C2 C1 H11 115.762
C3 C1 H11 120.316 C4 H13 H8 123.785
C4 H13 H11 114.440 O5 C4 N6 106.829
O5 C4 H7 108.775 O5 C4 H13 110.975
N6 C4 H7 109.317 N6 C4 H13 109.927
H7 C4 H13 110.915 H8 H13 H11 121.644
H9 H8 H10 116.299 H9 H8 H13 122.208
H10 H8 H13 121.456 H12 H11 H13 121.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability