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All results from a given calculation for C5H10 (2-Pentene, (Z)-)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-195.935830
Energy at 298.15K-195.945835
HF Energy-195.190853
Nuclear repulsion energy171.538000
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 MP2/6-311G**
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 3192 3033 52.93      
2 A 3179 3020 4.81      
3 A 3168 3010 42.73      
4 A 3162 3005 24.35      
5 A 3159 3001 7.35      
6 A 3138 2982 17.14      
7 A 3136 2980 4.40      
8 A 3077 2924 24.70      
9 A 3070 2918 23.30      
10 A 3070 2917 30.03      
11 A 1721 1635 2.07      
12 A 1525 1449 7.91      
13 A 1519 1443 5.52      
14 A 1517 1441 3.76      
15 A 1502 1427 6.08      
16 A 1501 1426 1.34      
17 A 1446 1374 6.16      
18 A 1422 1351 2.61      
19 A 1413 1343 1.77      
20 A 1346 1279 4.30      
21 A 1308 1243 0.08      
22 A 1285 1221 0.06      
23 A 1179 1120 0.26      
24 A 1106 1051 4.04      
25 A 1068 1015 1.96      
26 A 1057 1004 0.03      
27 A 1056 1003 1.78      
28 A 981 932 0.32      
29 A 953 906 8.09      
30 A 878 834 0.87      
31 A 800 760 2.22      
32 A 724 688 36.19      
33 A 561 533 4.82      
34 A 472 448 1.45      
35 A 312 296 0.06      
36 A 254 242 0.01      
37 A 227 216 0.02      
38 A 116 110 0.30      
39 A 41 39 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 30318.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28809.0 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 MP2/6-311G**
ABC
0.34548 0.08916 0.08096

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.107 -0.373 -0.431
H2 2.583 0.553 -0.767
H3 2.884 -1.030 -0.027
H4 1.662 -0.858 -1.304
C5 1.028 -0.076 0.621
H6 0.569 -1.012 0.952
H7 1.501 0.373 1.503
C8 -2.002 -0.717 -0.032
H9 -2.433 -1.040 -0.986
H10 -1.339 -1.507 0.323
H11 -2.830 -0.622 0.679
C12 -0.010 0.873 0.092
H13 0.341 1.887 -0.102
C14 -1.295 0.599 -0.197
H15 -1.902 1.412 -0.593

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.09451.09441.09381.53502.16372.15934.14234.62143.70435.06622.51142.88713.54534.3914
H21.09451.77251.76862.17713.07542.52164.81455.26734.56205.72542.75082.69303.92014.5706
H31.09441.77251.77572.18462.51292.49444.89585.40204.26355.77193.46553.87044.48795.4026
H41.09381.76861.77572.17232.51153.06973.88134.11093.47464.91632.78243.27533.47734.2851
C51.53502.17712.18462.17231.09351.09713.16543.93552.78163.89741.50292.20192.55343.5035
H62.16373.07542.51292.51151.09351.75732.76913.57332.06903.43292.15133.09292.71833.7908
H72.15932.52162.49443.06971.09711.75733.97694.86463.60394.51982.12752.49303.27984.1298
C84.14234.81454.89583.88133.16542.76913.97691.09541.09131.09562.55163.50381.50292.2037
H94.62145.26735.40204.11093.93553.57334.86461.09541.76901.76213.26934.12832.14562.5392
H103.70434.56204.26353.47462.78162.06903.60391.09131.76901.77062.73533.81082.16963.1108
H115.06625.72545.77194.91633.89743.43294.51981.09561.76211.77063.24554.11882.14852.5723
C122.51142.75083.46552.78241.50292.15132.12752.55163.26932.73533.24551.09061.34472.0830
H132.88712.69303.87043.27532.20193.09292.49303.50384.12833.81084.11881.09062.08432.3451
C143.54533.92014.48793.47732.55342.71833.27981.50292.14562.16962.14851.34472.08431.0895
H154.39144.57065.40264.28513.50353.79084.12982.20372.53923.11082.57232.08302.34511.0895

picture of 2-Pentene, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 H6 109.659 C1 C5 H7 109.110
C1 C5 C12 111.510 H2 C1 H3 108.155
H2 C1 H4 107.842 H2 C1 C5 110.659
H3 C1 H4 108.487 H3 C1 C5 111.266
H4 C1 C5 110.324 C5 C12 H13 115.282
C5 C12 C14 127.361 H6 C5 H7 106.685
H6 C5 C12 110.920 H7 C5 C12 108.818
C8 C14 C12 127.191 C8 C14 H15 115.512
H9 C8 H10 107.995 H9 C8 H11 107.076
H9 C8 C14 110.346 H10 C8 H11 108.119
H10 C8 C14 112.541 H11 C8 C14 110.566
C12 C14 H15 117.296 H13 C12 C14 117.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability