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All results from a given calculation for C4H7NO (Methacrylamide)

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-285.158792
Energy at 298.15K-285.166558
Nuclear repulsion energy230.189890
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/6-311G**
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 3639 3601 47.21      
2 A 3504 3468 34.75      
3 A 3152 3119 6.40      
4 A 3079 3047 6.29      
5 A 3063 3032 2.67      
6 A 3034 3002 4.09      
7 A 2969 2938 8.06      
8 A 1762 1743 251.41      
9 A 1680 1662 35.47      
10 A 1533 1518 164.28      
11 A 1415 1400 37.27      
12 A 1384 1370 34.69      
13 A 1383 1368 12.40      
14 A 1366 1352 3.48      
15 A 1319 1306 43.91      
16 A 1214 1202 19.12      
17 A 1054 1043 0.64      
18 A 1018 1008 2.35      
19 A 970 960 6.96      
20 A 934 924 3.84      
21 A 893 883 38.92      
22 A 807 799 17.02      
23 A 744 736 3.69      
24 A 659 652 8.31      
25 A 579 573 5.88      
26 A 558 552 6.28      
27 A 489 483 3.52      
28 A 368 365 32.46      
29 A 335 331 144.77      
30 A 313 310 9.53      
31 A 265 262 20.72      
32 A 158 157 0.48      
33 A 83 82 4.45      

Unscaled Zero Point Vibrational Energy (zpe) 22860.6 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22622.9 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/6-311G**
ABC
0.17525 0.11570 0.07395

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.647 0.741 0.260
H2 -2.627 0.471 0.258
H3 -1.366 1.613 0.696
C4 1.640 -0.904 0.248
H5 1.550 -1.280 1.282
H6 1.368 -1.751 -0.402
H7 2.681 -0.603 0.069
C8 1.053 1.460 -0.261
H9 0.317 2.228 -0.516
H10 2.107 1.754 -0.281
C11 -0.736 -0.218 -0.035
O12 -1.050 -1.359 -0.332
C13 0.693 0.204 0.004

Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 C8 H9 H10 C11 O12 C13
N11.01681.01523.67503.91713.96624.53552.84232.58263.92531.35442.26182.4137
H21.01681.75694.48304.64324.61855.41903.84613.51474.93412.03352.48703.3402
H31.01521.75693.94604.14924.47164.65642.60612.16303.61022.07003.16132.5889
C43.67504.48303.94601.10331.10201.09862.48833.48472.75022.48962.78981.4783
H53.91714.64324.14921.10331.75761.79143.18374.13033.45852.84423.06132.1382
H63.96624.61854.47161.10201.75761.80683.22924.11673.58392.62892.45072.1078
H74.53555.41904.65641.09861.79141.80682.64853.73442.45123.44083.82862.1470
C82.84233.84612.60612.48833.18373.22922.64851.09411.09392.46383.51851.3329
H92.58263.51472.16303.48474.13034.11673.73441.09411.86632.70623.84352.1227
H103.92534.93413.61022.75023.45853.58392.45121.09391.86633.46904.43442.1171
C111.35442.03352.07002.48962.84422.62893.44082.46382.70623.46901.22041.4909
O122.26182.48703.16132.78983.06132.45073.82863.51853.84354.43441.22042.3659
C132.41373.34022.58891.47832.13822.10782.14701.33292.12272.11711.49092.3659

picture of Methacrylamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 H11 H12 122.826 C1 H11 H13 115.969
C2 C1 C3 119.681 C2 C1 H11 117.388
C3 C1 H11 121.082 C4 H13 H8 124.462
C4 H13 H11 113.960 O5 C4 N6 105.683
O5 C4 H7 108.892 O5 C4 H13 111.006
N6 C4 H7 110.384 N6 C4 H13 108.675
H7 C4 H13 112.014 H8 H13 H11 121.401
H9 H8 H10 117.072 H9 H8 H13 121.700
H10 H8 H13 121.158 H12 H11 H13 121.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.468      
2 H 0.250      
3 H 0.245      
4 C -0.379      
5 H 0.168      
6 H 0.184      
7 H 0.144      
8 C -0.212      
9 H 0.129      
10 H 0.139      
11 C 0.333      
12 O -0.316      
13 C -0.217      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.067 3.028 1.299 3.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.928 -4.701 -1.911
y -4.701 -37.087 -0.298
z -1.911 -0.298 -37.796
Traceless
 xyz
x 6.513 -4.701 -1.911
y -4.701 -2.725 -0.298
z -1.911 -0.298 -3.788
Polar
3z2-r2-7.577
x2-y26.159
xy-4.701
xz-1.911
yz-0.298


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.253 0.215 -0.197
y 0.215 10.214 -0.224
z -0.197 -0.224 5.199


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