return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-285.872779
Energy at 298.15K-285.880799
HF Energy-284.931966
Nuclear repulsion energy228.376235
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 MP2/6-311G**
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 3756 3569 33.54      
2 A 3620 3440 37.76      
3 A 3279 3116 7.91      
4 A 3185 3027 12.39      
5 A 3181 3022 2.56      
6 A 3162 3004 11.32      
7 A 3080 2927 13.99      
8 A 1789 1699 222.25      
9 A 1687 1603 25.13      
10 A 1625 1544 96.38      
11 A 1511 1436 16.51      
12 A 1493 1418 9.19      
13 A 1458 1385 18.26      
14 A 1430 1359 13.51      
15 A 1397 1327 67.15      
16 A 1245 1183 45.37      
17 A 1110 1055 6.83      
18 A 1078 1025 0.22      
19 A 1028 977 4.99      
20 A 967 919 2.19      
21 A 918 872 37.46      
22 A 821 780 15.33      
23 A 759 722 6.47      
24 A 687 653 13.97      
25 A 578 549 34.59      
26 A 560 532 35.34      
27 A 520 494 20.59      
28 A 458 435 157.91      
29 A 372 353 1.10      
30 A 312 296 5.09      
31 A 264 251 6.67      
32 A 176 167 0.19      
33 A 79 75 3.64      

Unscaled Zero Point Vibrational Energy (zpe) 23790.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 22605.4 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 MP2/6-311G**
ABC
0.17316 0.11220 0.07279

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.666 0.759 0.257
H2 -2.615 0.431 0.368
H3 -1.375 1.505 0.867
C4 1.671 -0.905 0.273
H5 1.488 -1.347 1.258
H6 1.535 -1.701 -0.463
H7 2.700 -0.540 0.232
C8 1.059 1.464 -0.288
H9 0.327 2.222 -0.548
H10 2.106 1.754 -0.299
C11 -0.748 -0.223 -0.043
O12 -1.071 -1.358 -0.359
C13 0.694 0.202 -0.001

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.00951.00703.72953.92294.10094.55542.86752.59973.94041.37782.28402.4390
H21.00951.71434.49054.55954.73885.40443.87223.56304.94732.02062.47283.3373
H31.00701.71433.92984.06064.52954.60352.69462.32613.67932.05163.12982.5948
C43.72954.49053.92981.09461.09281.09242.51113.50142.75422.53312.85021.5021
H53.92294.55954.06061.09461.75771.78123.23734.16513.52432.82043.02702.1485
H64.10094.73884.52951.09281.75771.78553.20574.10523.50512.75152.63022.1313
H74.55545.40444.60351.09241.78121.78552.64213.72392.42803.47303.90342.1512
C82.86753.87222.69462.51113.23733.20572.64211.08511.08602.48453.53681.3449
H92.59973.56302.32613.50144.16514.10523.72391.08511.85662.71783.84752.1242
H103.94044.94733.67932.75423.52433.50512.42801.08601.85663.48074.44722.1185
C111.37782.02062.05162.53312.82042.75153.47302.48452.71783.48071.22181.5040
O122.28402.47283.12982.85023.02702.63023.90343.53683.84754.44721.22182.3830
C132.43903.33732.59481.50212.14852.13132.15121.34492.12422.11851.50402.3830

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.838 C1 H11 H13 115.563
C2 C1 C3 116.460 C2 C1 H11 114.767
C3 C1 H11 117.856 C4 H13 H8 123.678
C4 H13 H11 114.842 O5 C4 N6 106.940
O5 C4 H7 109.071 O5 C4 H13 110.686
N6 C4 H7 109.589 N6 C4 H13 109.422
H7 C4 H13 111.041 H8 H13 H11 121.306
H9 H8 H10 117.555 H9 H8 H13 121.525
H10 H8 H13 120.891 H12 H11 H13 121.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability