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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-33.839987
Energy at 298.15K-33.849882
HF Energy-33.230145
Nuclear repulsion energy96.069982
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/CEP-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 A 3206 3044 70.02      
2 A 3192 3031 14.22      
3 A 3186 3025 57.87      
4 A 3176 3015 44.52      
5 A 3167 3007 3.17      
6 A 3159 2999 28.88      
7 A 3154 2995 0.45      
8 A 3104 2947 32.51      
9 A 3083 2927 30.84      
10 A 3079 2923 38.14      
11 A 1733 1645 2.62      
12 A 1537 1459 10.46      
13 A 1524 1446 1.79      
14 A 1522 1445 6.20      
15 A 1511 1434 4.73      
16 A 1509 1433 7.65      
17 A 1457 1383 4.53      
18 A 1437 1364 3.12      
19 A 1417 1346 1.79      
20 A 1354 1285 4.21      
21 A 1312 1246 0.43      
22 A 1280 1215 0.15      
23 A 1184 1125 0.39      
24 A 1111 1055 7.10      
25 A 1073 1018 1.96      
26 A 1065 1011 0.13      
27 A 1058 1004 1.61      
28 A 956 908 7.86      
29 A 946 898 3.09      
30 A 877 833 0.98      
31 A 797 757 2.69      
32 A 730 693 60.02      
33 A 551 523 5.64      
34 A 471 447 2.56      
35 A 314 298 0.09      
36 A 247 235 0.06      
37 A 226 214 0.01      
38 A 112 106 0.44      
39 A 24 23 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 30419.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28880.1 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/CEP-31G*
ABC
0.31267 0.09147 0.08169

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.034 -0.486 -0.434
H2 2.484 0.343 -1.009
H3 2.850 -1.076 0.022
H4 1.487 -1.132 -1.145
C5 1.065 0.061 0.648
H6 0.618 -0.777 1.209
H7 1.644 0.663 1.374
C8 -1.955 -0.765 0.036
H9 -2.344 -1.204 -0.903
H10 -1.251 -1.484 0.483
H11 -2.815 -0.647 0.722
C12 -0.009 0.942 0.031
H13 0.306 1.956 -0.255
C14 -1.306 0.584 -0.244
H15 -1.951 1.338 -0.718

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.10481.10591.10521.55202.18822.17744.02624.46123.55354.98752.53582.99703.51234.3913
H21.10481.79261.78612.19963.10702.54624.69315.07124.41755.66182.76702.81293.87394.5541
H31.10591.79261.79492.20632.54482.51094.81485.27724.14635.72383.49963.96804.48325.4241
H41.10521.78611.79492.19492.53403.09713.65793.84013.20514.71512.81573.42463.40034.2553
C51.55202.19962.20632.19491.10261.10643.19083.95362.78903.94531.52072.23322.58763.5491
H62.18823.10702.54482.53401.10261.77612.82793.66262.12583.46992.17603.11642.76883.8449
H72.17742.54622.51093.09711.10641.77614.09714.95743.71294.69342.14782.47333.36594.2135
C84.02624.69314.81483.65793.19082.82794.09711.10651.10151.10652.58883.55011.52302.2340
H94.46125.07125.27723.84013.95363.66264.95741.10651.78731.78053.30624.17482.16962.5788
H103.55354.41754.14633.20512.78902.12583.71291.10151.78731.79002.76273.84782.19303.1459
H114.98755.66185.72384.71513.94533.46994.69341.10651.78051.79003.29804.18032.17402.6003
C122.53582.76703.49962.81571.52072.17602.14782.58883.30622.76273.29801.10001.37362.1185
H132.99702.81293.96803.42462.23323.11642.47333.55014.17483.84784.18031.10002.11722.3851
C143.51233.87394.48323.40032.58762.76883.36591.52302.16962.19302.17401.37362.11721.0992
H154.39134.55415.42414.25533.54913.84494.21352.23402.57883.14592.60032.11852.38511.0992

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 109.881 C1 C5 H7 108.825
C1 C5 C12 111.226 H2 C1 H3 108.369
H2 C1 H4 107.840 H2 C1 C5 110.644
H3 C1 H4 108.538 H3 C1 C5 111.103
H4 C1 C5 110.250 C5 C12 H13 115.967
C5 C12 C14 126.694 H6 C5 H7 107.039
H6 C5 C12 111.090 H7 C5 C12 108.655
C8 C14 C12 126.614 C8 C14 H15 115.915
H9 C8 H10 108.092 H9 C8 H11 107.139
H9 C8 C14 110.195 H10 C8 H11 108.331
H10 C8 C14 112.364 H11 C8 C14 110.542
C12 C14 H15 117.471 H13 C12 C14 117.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability