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

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-195.165564
Energy at 298.15K-195.176697
Nuclear repulsion energy185.079950
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/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 3276 2963 20.19      
2 A 3236 2926 58.91      
3 A 3170 2867 60.94      
4 A 1661 1502 0.48      
5 A 1639 1482 6.11      
6 A 1563 1414 0.11      
7 A 1466 1326 1.09      
8 A 1178 1065 0.50      
9 A 1150 1040 3.97      
10 A 1014 917 16.47      
11 A 728 658 2.93      
12 A 377 341 0.09      
13 A 3341 3021 0.00      
14 A 3212 2905 0.00      
15 A 1616 1462 0.00      
16 A 1296 1172 0.00      
17 A 1162 1051 0.00      
18 A 982 888 0.00      
19 A 356 322 0.00      
20 A 232 210 0.00      
21 A 3266 2954 41.40      
22 A 3219 2911 113.45      
23 A 1636 1480 5.69      
24 A 1601 1448 3.54      
25 A 1265 1144 4.80      
26 A 1191 1077 0.31      
27 A 923 835 11.98      
28 A 425 385 0.98      
29 A 263 238 0.00      
30 A 3357 3036 55.03      
31 A 3232 2923 34.44      
32 A 3163 2860 41.32      
33 A 1627 1472 4.35      
34 A 1554 1405 5.42      
35 A 1428 1292 1.02      
36 A 1057 956 0.30      
37 A 1020 922 0.25      
38 A 851 770 0.13      
39 A 386 349 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 32058.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 28993.9 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 HF/6-311G*
ABC
0.20641 0.17426 0.12748

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.147
C2 0.753 0.000 -1.151
C3 -0.753 0.000 -1.151
C4 0.000 1.273 0.969
C5 0.000 -1.273 0.969
H6 1.258 0.902 -1.450
H7 1.258 -0.902 -1.450
H8 -1.258 -0.902 -1.450
H9 -1.258 0.902 -1.450
H10 -0.878 1.324 1.607
H11 -0.878 -1.324 1.607
H12 0.878 -1.324 1.607
H13 0.878 1.324 1.607
H14 0.000 2.155 0.338
H15 0.000 -2.155 0.338

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.50001.50001.51491.51492.22372.22372.22372.22372.15822.15822.15822.15822.16392.1639
C21.50001.50572.58422.58421.07631.07632.22432.22433.46703.46703.06223.06222.72562.7256
C31.50001.50572.58422.58422.22432.22431.07631.07633.06223.06223.46703.46702.72562.7256
C41.51492.58422.58422.54522.75103.48713.48712.75101.08682.81462.81461.08681.08493.4855
C51.51492.58422.58422.54523.48712.75102.75103.48712.81461.08681.08682.81463.48551.0849
H62.22371.07632.22432.75103.48711.80423.09632.51643.75324.34333.80103.10952.51983.7586
H72.22371.07632.22433.48712.75101.80422.51643.09634.34333.75323.10953.80103.75862.5198
H82.22372.22431.07633.48712.75103.09632.51641.80423.80103.10953.75324.34333.75862.5198
H92.22372.22431.07632.75103.48712.51643.09631.80423.10953.80104.34333.75322.51983.7586
H102.15823.46703.06221.08682.81463.75324.34333.80103.10952.64853.17741.75541.75293.8065
H112.15823.46703.06222.81461.08684.34333.75323.10953.80102.64851.75543.17743.80651.7529
H122.15823.06223.46702.81461.08683.80103.10953.75324.34333.17741.75542.64853.80651.7529
H132.15823.06223.46701.08682.81463.10953.80104.34333.75321.75543.17742.64851.75293.8065
H142.16392.72562.72561.08493.48552.51983.75863.75862.51981.75293.80653.80651.75294.3108
H152.16392.72562.72563.48551.08493.75862.51982.51983.75863.80651.75291.75293.80654.3108

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 59.876 C1 C2 H6 118.412
C1 C2 H7 118.412 C1 C3 C2 59.876
C1 C3 H8 118.412 C1 C3 H9 118.412
C1 C4 H10 111.029 C1 C4 H13 111.029
C1 C4 H14 111.606 C1 C5 H11 111.029
C1 C5 H12 111.029 C1 C5 H15 111.606
C2 C1 C3 60.249 C2 C1 C4 117.986
C2 C1 C5 117.986 C2 C3 H8 118.003
C2 C3 H9 118.003 C3 C1 C4 117.986
C3 C1 C5 117.986 C3 C2 H6 118.003
C3 C2 H7 118.003 C4 C1 C5 114.287
H6 C2 H7 113.884 H8 C3 H9 113.884
H10 C4 H13 107.717 H10 C4 H14 107.640
H11 C5 H12 107.717 H11 C5 H15 107.640
H12 C5 H15 107.640 H13 C4 H14 107.640
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.038 0.298   0.508
2 C -0.438 -0.295   -0.374
3 C -0.438 -0.295   -0.365
4 C -0.604 -0.300   -0.646
5 C -0.603 -0.300   -0.646
6 H 0.221 0.108   0.136
7 H 0.221 0.108   0.136
8 H 0.221 0.108   0.135
9 H 0.221 0.108   0.135
10 H 0.209 0.069   0.158
11 H 0.209 0.070   0.158
12 H 0.201 0.092   0.159
13 H 0.209 0.070   0.159
14 H 0.201 0.092   0.174
15 H 0.209 0.070   0.174


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 0.121 0.121
CHELPG        
AIM        
ESP -0.003 0.000 0.119 0.119


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.920 0.000 0.000
y 0.000 -32.768 0.000
z 0.000 0.000 -34.636
Traceless
 xyz
x -0.218 0.000 0.000
y 0.000 1.510 0.000
z 0.000 0.000 -1.292
Polar
3z2-r2-2.585
x2-y2-1.152
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.436 0.000 0.000
y 0.000 7.614 0.000
z 0.000 0.000 8.141


<r2> (average value of r2) Å2
<r2> 122.553
(<r2>)1/2 11.070