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All results from a given calculation for C5H10 (Cyclopropane, 1,1-dimethyl-)

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-194.045468
Energy at 298.15K-194.056578
Nuclear repulsion energy184.649802
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 HF/3-21G*
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 3315 2992 9.77      
2 A 3250 2934 37.13      
3 A 3188 2877 37.14      
4 A 1676 1513 4.36      
5 A 1650 1490 3.11      
6 A 1586 1432 0.45      
7 A 1445 1304 1.04      
8 A 1192 1076 15.22      
9 A 1157 1044 0.28      
10 A 983 887 18.54      
11 A 703 635 3.11      
12 A 378 341 0.00      
13 A 3385 3055 0.00      
14 A 3233 2918 0.00      
15 A 1655 1494 0.00      
16 A 1294 1168 0.00      
17 A 1183 1067 0.00      
18 A 1003 905 0.00      
19 A 363 328 0.00      
20 A 228 206 0.00      
21 A 3307 2985 20.40      
22 A 3238 2923 65.08      
23 A 1674 1511 6.45      
24 A 1621 1463 4.81      
25 A 1296 1169 11.93      
26 A 1234 1114 0.12      
27 A 901 813 10.27      
28 A 421 380 2.42      
29 A 253 229 0.02      
30 A 3401 3070 21.10      
31 A 3248 2931 20.69      
32 A 3182 2872 29.74      
33 A 1663 1501 6.10      
34 A 1572 1419 10.16      
35 A 1427 1288 2.11      
36 A 1091 984 0.57      
37 A 1010 912 1.00      
38 A 863 779 0.04      
39 A 383 345 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 32325.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 29176.6 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 HF/3-21G*
ABC
0.20500 0.17335 0.12708

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.151
C2 0.761 0.000 -1.154
C3 -0.761 0.000 -1.154
C4 0.000 1.277 0.970
C5 0.000 -1.277 0.970
H6 1.260 0.904 -1.445
H7 1.260 -0.904 -1.445
H8 -1.260 -0.904 -1.445
H9 -1.260 0.904 -1.445
H10 -0.880 1.321 1.605
H11 -0.880 -1.321 1.605
H12 0.880 -1.321 1.605
H13 0.880 1.321 1.605
H14 0.000 2.154 0.332
H15 0.000 -2.154 0.332

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.51021.51021.51761.51762.22532.22532.22532.22532.15282.15282.15282.15282.16122.1612
C21.51021.52142.59282.59281.07281.07282.23282.23283.47113.47113.06133.06132.72472.7247
C31.51021.52142.59282.59282.23282.23281.07281.07283.06133.06133.47113.47112.72472.7247
C41.51762.59282.59282.55432.75013.48993.48992.75011.08582.81552.81551.08581.08443.4897
C51.51762.59282.59282.55433.48992.75012.75013.48992.81551.08581.08582.81553.48971.0844
H62.22531.07282.23282.75013.48991.80733.10142.52033.74964.33983.79463.10232.51173.7541
H72.22531.07282.23283.48992.75011.80732.52033.10144.33983.74963.10233.79463.75412.5117
H82.22532.23281.07283.48992.75013.10142.52031.80733.79463.10233.74964.33983.75412.5117
H92.22532.23281.07282.75013.48992.52033.10141.80733.10233.79464.33983.74962.51173.7541
H102.15283.47113.06131.08582.81553.74964.33983.79463.10232.64193.17421.75961.75753.8037
H112.15283.47113.06132.81551.08584.33983.74963.10233.79462.64191.75963.17423.80371.7575
H122.15283.06133.47112.81551.08583.79463.10233.74964.33983.17421.75962.64193.80371.7575
H132.15283.06133.47111.08582.81553.10233.79464.33983.74961.75963.17422.64191.75753.8037
H142.16122.72472.72471.08443.48972.51173.75413.75412.51171.75753.80373.80371.75754.3072
H152.16122.72472.72473.48971.08443.75412.51172.51173.75413.80371.75751.75753.80374.3072

picture of Cyclopropane, 1,1-dimethyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.755 C1 C2 H6 117.979
C1 C2 H7 117.979 C1 C3 C2 59.755
C1 C3 H8 117.979 C1 C3 H9 117.979
C1 C4 H10 110.470 C1 C4 H13 110.470
C1 C4 H14 111.232 C1 C5 H11 110.470
C1 C5 H12 110.470 C1 C5 H15 111.232
C2 C1 C3 60.491 C2 C1 C4 117.814
C2 C1 C5 117.814 C2 C3 H8 117.746
C2 C3 H9 117.746 C3 C1 C4 117.814
C3 C1 C5 117.814 C3 C2 H6 117.746
C3 C2 H7 117.746 C4 C1 C5 114.615
H6 C2 H7 114.769 H8 C3 H9 114.769
H10 C4 H13 108.249 H10 C4 H14 108.160
H11 C5 H12 108.249 H11 C5 H15 108.160
H12 C5 H15 108.160 H13 C4 H14 108.160
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.209 0.239    
2 C -0.395 -0.319    
3 C -0.395 -0.318    
4 C -0.539 -0.342    
5 C -0.539 -0.343    
6 H 0.220 0.125    
7 H 0.220 0.126    
8 H 0.220 0.125    
9 H 0.220 0.125    
10 H 0.201 0.090    
11 H 0.201 0.090    
12 H 0.201 0.090    
13 H 0.196 0.112    
14 H 0.196 0.112    
15 H 0.201 0.090    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.142 0.142
CHELPG 0.145 0.000 0.000 0.145
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.078 0.000 0.000
y 0.000 -32.514 0.000
z 0.000 0.000 -34.559
Traceless
 xyz
x -0.542 0.000 0.000
y 0.000 1.805 0.000
z 0.000 0.000 -1.263
Polar
3z2-r2-2.526
x2-y2-1.564
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.739 0.000 0.000
y 0.000 6.824 0.000
z 0.000 0.000 7.205


<r2> (average value of r2) Å2
<r2> 122.844
(<r2>)1/2 11.084