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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-196.355120
Energy at 298.15K-196.348158
HF Energy-196.546375
Nuclear repulsion energy184.175575
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 B3LYP/6-31G(2df,p)
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 3129 3019 12.26      
2 A 3097 2989 36.99      
3 A 3021 2915 40.45      
4 A 1518 1465 0.02      
5 A 1502 1449 4.37      
6 A 1425 1375 0.11      
7 A 1355 1308 2.27      
8 A 1093 1055 0.67      
9 A 1047 1011 5.29      
10 A 952 919 9.09      
11 A 689 665 1.11      
12 A 347 335 0.01      
13 A 3201 3089 0.00      
14 A 3075 2967 0.00      
15 A 1481 1429 0.00      
16 A 1189 1147 0.00      
17 A 1068 1030 0.00      
18 A 897 865 0.00      
19 A 328 317 0.00      
20 A 214 207 0.00      
21 A 3124 3014 24.08      
22 A 3078 2970 59.63      
23 A 1500 1448 4.38      
24 A 1470 1419 2.44      
25 A 1159 1119 5.36      
26 A 1078 1040 0.44      
27 A 855 825 5.73      
28 A 394 380 0.74      
29 A 242 234 0.01      
30 A 3215 3103 24.86      
31 A 3095 2987 17.87      
32 A 3016 2911 31.38      
33 A 1494 1442 3.67      
34 A 1412 1362 4.05      
35 A 1319 1273 2.35      
36 A 974 940 0.27      
37 A 951 917 0.28      
38 A 787 760 0.05      
39 A 356 343 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 30072.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29019.9 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 B3LYP/6-31G(2df,p)
ABC
0.20493 0.17259 0.12652

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.150
C2 0.756 0.000 -1.156
C3 -0.756 0.000 -1.156
C4 0.000 1.275 0.972
C5 0.000 -1.275 0.972
H6 1.266 0.910 -1.456
H7 1.266 -0.910 -1.456
H8 -1.266 -0.910 -1.456
H9 -1.266 0.910 -1.456
H10 -0.885 1.329 1.618
H11 -0.885 -1.329 1.618
H12 0.885 -1.329 1.618
H13 0.885 1.329 1.618
H14 0.000 2.164 0.332
H15 0.000 -2.164 0.332

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.51001.51001.51661.51662.23862.23862.23862.23862.16852.16852.16852.16852.17112.1711
C21.51001.51282.59362.59361.08521.08522.23792.23793.48663.48663.07893.07892.73312.7331
C31.51001.51282.59362.59362.23792.23791.08521.08523.07893.07893.48663.48662.73312.7331
C41.51662.59362.59362.55002.76223.50303.50302.76221.09672.82532.82531.09671.09463.4974
C51.51662.59362.59362.55003.50302.76222.76223.50302.82531.09671.09672.82533.49741.0946
H62.23861.08522.23792.76223.50301.82013.11852.53223.77474.36893.82203.12552.52433.7746
H72.23861.08522.23793.50302.76221.82012.53223.11854.36893.77473.12553.82203.77462.5243
H82.23862.23791.08523.50302.76223.11852.53221.82013.82203.12553.77474.36893.77462.5243
H92.23862.23791.08522.76223.50302.53223.11851.82013.12553.82204.36893.77472.52433.7746
H102.16853.48663.07891.09672.82533.77474.36893.82203.12552.65863.19351.76921.76933.8255
H112.16853.48663.07892.82531.09674.36893.77473.12553.82202.65861.76923.19353.82551.7693
H122.16853.07893.48662.82531.09673.82203.12553.77474.36893.19351.76922.65863.82551.7693
H132.16853.07893.48661.09672.82533.12553.82204.36893.77471.76923.19352.65861.76933.8255
H142.17112.73312.73311.09463.49742.52433.77463.77462.52431.76933.82553.82551.76934.3270
H152.17112.73312.73313.49741.09463.77462.52432.52433.77463.82551.76931.76933.82554.3270

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 59.917 C1 C2 H6 118.366
C1 C2 H7 118.366 C1 C3 C2 59.917
C1 C3 H8 118.366 C1 C3 H9 118.366
C1 C4 H10 111.064 C1 C4 H13 111.064
C1 C4 H14 111.379 C1 C5 H11 111.064
C1 C5 H12 111.064 C1 C5 H15 111.379
C2 C1 C3 60.166 C2 C1 C4 118.029
C2 C1 C5 118.029 C2 C3 H8 118.050
C2 C3 H9 118.050 C3 C1 C4 118.029
C3 C1 C5 118.029 C3 C2 H6 118.050
C3 C2 H7 118.050 C4 C1 C5 114.215
H6 C2 H7 113.870 H8 C3 H9 113.870
H10 C4 H13 107.652 H10 C4 H14 107.756
H11 C5 H12 107.652 H11 C5 H15 107.756
H12 C5 H15 107.756 H13 C4 H14 107.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.391      
2 C -0.293      
3 C -0.293      
4 C -0.447      
5 C -0.447      
6 H 0.106      
7 H 0.106      
8 H 0.106      
9 H 0.106      
10 H 0.112      
11 H 0.112      
12 H 0.112      
13 H 0.112      
14 H 0.110      
15 H 0.110      


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 0.107 0.107
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 122.985
(<r2>)1/2 11.090