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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: SVWN/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 SVWN/6-31G**
 hartrees
Energy at 0K-285.082332
Energy at 298.15K-285.090069
Nuclear repulsion energy229.675248
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 SVWN/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 3659 3600 44.31      
2 A 3517 3460 33.00      
3 A 3177 3125 6.83      
4 A 3104 3053 5.36      
5 A 3086 3035 2.30      
6 A 3059 3009 4.14      
7 A 2987 2939 8.07      
8 A 1781 1752 215.38      
9 A 1697 1669 30.09      
10 A 1540 1515 169.31      
11 A 1431 1407 30.89      
12 A 1399 1376 11.85      
13 A 1398 1375 28.40      
14 A 1381 1358 3.31      
15 A 1330 1308 37.56      
16 A 1221 1201 19.54      
17 A 1054 1036 1.04      
18 A 1023 1007 3.60      
19 A 974 958 7.52      
20 A 940 924 3.59      
21 A 892 877 36.37      
22 A 803 790 15.85      
23 A 748 736 3.46      
24 A 656 645 11.15      
25 A 577 567 9.70      
26 A 556 547 4.93      
27 A 485 477 4.87      
28 A 370 364 65.22      
29 A 341 336 124.20      
30 A 314 309 10.50      
31 A 264 260 20.35      
32 A 155 152 0.51      
33 A 84 83 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 22999.6 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 22624.7 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 SVWN/6-31G**
ABC
0.17421 0.11586 0.07336

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.652 0.749 0.232
H2 -2.627 0.459 0.260
H3 -1.378 1.614 0.690
C4 1.643 -0.909 0.232
H5 1.566 -1.290 1.266
H6 1.356 -1.754 -0.418
H7 2.685 -0.613 0.040
C8 1.055 1.471 -0.242
H9 0.318 2.243 -0.487
H10 2.109 1.768 -0.255
C11 -0.735 -0.217 -0.034
O12 -1.051 -1.371 -0.308
C13 0.695 0.205 0.001

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01771.01653.68843.94733.96694.54962.84142.57483.92711.35852.26862.4198
H21.01771.75524.48374.65324.60675.42333.85143.52334.94082.03062.48053.3413
H31.01651.75523.96234.17494.47714.67822.60932.15793.61602.07153.16422.5988
C43.68844.48373.96231.10471.10321.10002.49643.49412.76072.49052.78611.4811
H53.94734.65324.17491.10471.75861.79213.18674.13683.45832.85193.05512.1432
H63.96694.60674.47711.10321.75861.81003.24314.13043.60522.62332.44042.1098
H74.54965.42334.67821.10001.79211.81002.66023.74682.46743.44333.82812.1522
C82.84143.85142.60932.49643.18673.24312.66021.09571.09542.46913.53761.3380
H92.57483.52332.15793.49414.13684.13043.74681.09571.86782.71443.86892.1293
H103.92714.94083.61602.76073.45833.60522.46741.09541.86783.47564.45482.1236
C111.35852.03062.07152.49052.85192.62333.44332.46912.71443.47561.22721.4911
O122.26862.48053.16422.78613.05512.44043.82813.53763.86894.45481.22722.3723
C132.41983.34132.59881.48112.14322.10982.15221.33802.12932.12361.49112.3723

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.572 C1 H11 H13 116.169
C2 C1 C3 119.275 C2 C1 H11 116.692
C3 C1 H11 120.755 C4 H13 H8 124.558
C4 H13 H11 113.844 O5 C4 N6 105.591
O5 C4 H7 108.752 O5 C4 H13 111.126
N6 C4 H7 110.470 N6 C4 H13 108.564
H7 C4 H13 112.141 H8 H13 H11 121.466
H9 H8 H10 116.953 H9 H8 H13 121.757
H10 H8 H13 121.220 H12 H11 H13 121.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.621      
2 H 0.299      
3 H 0.285      
4 C -0.486      
5 H 0.163      
6 H 0.185      
7 H 0.136      
8 C -0.350      
9 H 0.120      
10 H 0.130      
11 C 0.441      
12 O -0.443      
13 C 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.062 2.929 1.346 3.224
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.404 -4.517 -1.977
y -4.517 -36.461 -0.020
z -1.977 -0.020 -36.893
Traceless
 xyz
x 6.273 -4.517 -1.977
y -4.517 -2.812 -0.020
z -1.977 -0.020 -3.461
Polar
3z2-r2-6.921
x2-y26.057
xy-4.517
xz-1.977
yz-0.020


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.831 0.279 -0.167
y 0.279 9.732 -0.185
z -0.167 -0.185 4.430


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000