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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-195.840469
Energy at 298.15K-195.851360
HF Energy-195.131686
Nuclear repulsion energy184.311644
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 CCD/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 A1 3173 3004 10.23      
2 A1 3148 2979 35.68      
3 A1 3064 2900 29.66      
4 A1 1579 1495 0.25      
5 A1 1558 1474 5.69      
6 A1 1479 1400 0.00      
7 A1 1413 1337 0.71      
8 A1 1130 1069 1.95      
9 A1 1092 1033 6.76      
10 A1 986 933 13.19      
11 A1 711 673 1.64      
12 A1 362 342 0.01      
13 A2 3245 3072 0.00      
14 A2 3133 2965 0.00      
15 A2 1536 1454 0.00      
16 A2 1223 1157 0.00      
17 A2 1098 1039 0.00      
18 A2 930 880 0.00      
19 A2 340 322 0.00      
20 A2 226 214 0.00      
21 B1 3167 2997 18.19      
22 B1 3136 2968 55.97      
23 B1 1553 1470 5.75      
24 B1 1518 1436 3.55      
25 B1 1211 1146 5.23      
26 B1 1114 1054 0.93      
27 B1 898 850 5.93      
28 B1 404 382 1.04      
29 B1 251 238 0.01      
30 B2 3257 3083 23.75      
31 B2 3145 2977 15.31      
32 B2 3060 2896 28.33      
33 B2 1549 1466 4.43      
34 B2 1469 1391 8.45      
35 B2 1371 1297 0.37      
36 B2 1000 946 0.59      
37 B2 983 931 0.45      
38 B2 814 770 0.06      
39 B2 370 350 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 30846.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 29195.7 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 CCD/6-31G*
ABC
0.20521 0.17309 0.12695

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

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 -1.154
C3 -0.756 0.000 -1.154
C4 0.000 1.275 0.971
C5 0.000 -1.275 0.971
H6 1.266 0.913 -1.454
H7 1.266 -0.913 -1.454
H8 -1.266 -0.913 -1.454
H9 -1.266 0.913 -1.454
H10 -0.888 1.326 1.615
H11 -0.888 -1.326 1.615
H12 0.888 -1.326 1.615
H13 0.888 1.326 1.615
H14 0.000 2.162 0.326
H15 0.000 -2.162 0.326

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.50691.50691.51631.51632.23812.23812.23812.23812.16652.16652.16652.16652.16902.1690
C21.50691.51132.59052.59051.08831.08832.23872.23873.48243.48243.07293.07292.72652.7265
C31.50691.51132.59052.59052.23872.23871.08831.08833.07293.07293.48243.48242.72652.7265
C41.51632.59052.59052.54962.75943.50283.50282.75941.09842.82252.82251.09841.09693.4967
C51.51632.59052.59052.54963.50282.75942.75943.50282.82251.09841.09842.82253.49671.0969
H62.23811.08832.23872.75943.50281.82603.12222.53263.77254.36733.81773.11982.51603.7717
H72.23811.08832.23873.50282.75941.82602.53263.12224.36733.77253.11983.81773.77172.5160
H82.23812.23871.08833.50282.75943.12222.53261.82603.81773.11983.77254.36733.77172.5160
H92.23812.23871.08832.75943.50282.53263.12221.82603.11983.81774.36733.77252.51603.7717
H102.16653.48243.07291.09842.82253.77254.36733.81773.11982.65143.19141.77631.77503.8229
H112.16653.48243.07292.82251.09844.36733.77253.11983.81772.65141.77633.19143.82291.7750
H122.16653.07293.48242.82251.09843.81773.11983.77254.36733.19141.77632.65143.82291.7750
H132.16653.07293.48241.09842.82253.11983.81774.36733.77251.77633.19142.65141.77503.8229
H142.16902.72652.72651.09693.49672.51603.77173.77172.51601.77503.82293.82291.77504.3237
H152.16902.72652.72653.49671.09693.77172.51602.51603.77173.82291.77501.77503.82294.3237

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 59.903 C1 C2 H6 118.284
C1 C2 H7 118.284 C1 C3 C2 59.903
C1 C3 H8 118.284 C1 C3 H9 118.284
C1 C4 H10 110.891 C1 C4 H13 110.891
C1 C4 H14 111.188 C1 C5 H11 110.891
C1 C5 H12 110.891 C1 C5 H15 111.188
C2 C1 C3 60.194 C2 C1 C4 117.935
C2 C1 C5 117.935 C2 C3 H8 117.983
C2 C3 H9 117.983 C3 C1 C4 117.935
C3 C1 C5 117.935 C3 C2 H6 117.983
C3 C2 H7 117.983 C4 C1 C5 114.431
H6 C2 H7 114.057 H8 C3 H9 114.057
H10 C4 H13 107.912 H10 C4 H14 107.910
H11 C5 H12 107.912 H11 C5 H15 107.910
H12 C5 H15 107.910 H13 C4 H14 107.910
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability