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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-52.273474
Energy at 298.15K-52.281388
HF Energy-51.410154
Nuclear repulsion energy123.037011
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/CEP-121G*
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 3720 3544 29.36      
2 A 3579 3411 36.29      
3 A 3277 3122 9.90      
4 A 3183 3033 14.28      
5 A 3174 3025 4.68      
6 A 3160 3011 15.03      
7 A 3070 2925 17.99      
8 A 1742 1660 245.04      
9 A 1669 1590 52.65      
10 A 1650 1572 71.84      
11 A 1528 1456 14.61      
12 A 1508 1436 10.06      
13 A 1465 1396 15.59      
14 A 1444 1376 8.42      
15 A 1400 1333 79.20      
16 A 1242 1183 50.70      
17 A 1108 1056 9.73      
18 A 1076 1025 0.68      
19 A 1032 983 5.55      
20 A 967 921 1.99      
21 A 871 830 54.53      
22 A 802 764 10.65      
23 A 752 716 5.39      
24 A 684 652 16.68      
25 A 575 548 58.56      
26 A 557 530 26.56      
27 A 516 492 24.58      
28 A 457 436 173.70      
29 A 366 349 0.95      
30 A 300 286 5.26      
31 A 254 242 6.22      
32 A 166 158 0.25      
33 A 78 74 4.06      

Unscaled Zero Point Vibrational Energy (zpe) 23685.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 22567.3 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/CEP-121G*
ABC
0.17039 0.10948 0.07227

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.700 0.697 0.284
H2 -2.638 0.323 0.395
H3 -1.430 1.428 0.931
C4 1.707 -0.852 0.305
H5 1.514 -1.285 1.293
H6 1.623 -1.664 -0.424
H7 2.722 -0.446 0.286
C8 1.014 1.498 -0.327
H9 0.258 2.223 -0.617
H10 2.050 1.828 -0.332
C11 -0.743 -0.249 -0.063
O12 -1.046 -1.395 -0.426
C13 0.692 0.221 -0.014

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01541.01283.74303.90864.13744.56802.89472.64123.96501.38932.30402.4572
H21.01541.72244.50164.54154.77165.41593.90293.60844.97662.03072.48143.3561
H31.01281.72243.92874.02004.55164.60142.74952.42473.72392.06653.15572.6179
C43.74304.50163.92871.09601.09411.09382.53063.52252.77552.55032.89971.5112
H53.90864.54154.02001.09601.76171.78333.25914.18743.55202.82963.08542.1568
H64.13744.77164.55161.09411.76171.78773.22144.12413.51832.78072.68242.1417
H74.56805.41594.60141.09381.78331.78772.65993.74332.44983.48893.95072.1581
C82.89473.90292.74952.53063.25913.22142.65991.08661.08762.49153.55241.3537
H92.64123.60842.42473.52254.18744.12413.74331.08661.85722.72413.85062.1357
H103.96504.97663.72392.77553.55203.51832.44981.08761.85723.49094.46952.1275
C111.38932.03072.06652.55032.82962.78073.48892.49152.72413.49091.23991.5110
O122.30402.48143.15572.89973.08542.68243.95073.55243.85064.46951.23992.4086
C132.45723.35612.61791.51122.15682.14172.15811.35372.13572.12751.51102.4086

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.300 C1 H11 H13 115.758
C2 C1 C3 116.251 C2 C1 H11 114.333
C3 C1 H11 117.847 C4 H13 H8 124.001
C4 H13 H11 115.098 O5 C4 N6 107.100
O5 C4 H7 109.043 O5 C4 H13 110.622
N6 C4 H7 109.590 N6 C4 H13 109.545
H7 C4 H13 110.860 H8 H13 H11 120.757
H9 H8 H10 117.341 H9 H8 H13 121.754
H10 H8 H13 120.870 H12 H11 H13 121.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability