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All results from a given calculation for CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
1 2 no C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-195.922117
Energy at 298.15K 
HF Energy-195.156631
Nuclear repulsion energy170.147923
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.60428 0.07097 0.06997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.471 -0.227 -0.304
C2 1.412 0.351 0.268
C3 0.070 -0.302 0.446
C4 -1.050 0.444 -0.288
C5 -2.418 -0.200 -0.081
H6 3.412 0.292 -0.415
H7 2.432 -1.241 -0.680
H8 1.493 1.372 0.628
H9 0.115 -1.333 0.089
H10 -0.176 -0.346 1.511
H11 -1.076 1.480 0.057
H12 -0.813 0.477 -1.353
H13 -3.196 0.346 -0.614
H14 -2.422 -1.228 -0.443
H15 -2.684 -0.218 0.976

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.33532.51733.58444.89481.08041.08232.09362.63253.21223.95343.51865.70434.99695.3116
C21.33531.50342.52563.88562.11442.11491.08592.13312.13402.74082.75564.69154.20734.1953
C32.51731.50341.53232.54533.50262.78052.20491.09231.09422.15412.14993.49372.80322.8051
C43.58442.52561.53231.52664.46653.88802.85762.15842.15071.09231.09152.17282.16902.1690
C54.89483.88562.54531.52665.86104.99694.27482.78082.75442.15492.15721.08911.09001.0900
H61.08042.11443.50264.46655.86101.83912.43673.71054.12234.66704.33206.61136.02966.2734
H71.08232.11492.78053.88804.99691.83913.06942.44293.52194.50073.73315.84774.86025.4736
H82.09361.08592.20492.85764.27482.43673.06943.08352.55312.63423.16884.95794.82064.4826
H92.63252.13311.09232.15842.78083.71052.44293.08351.75533.05562.49413.77862.59493.1408
H103.21222.13401.09422.15072.75444.12233.52192.55311.75532.50243.04763.75713.10542.5676
H113.95342.74082.15411.09232.15494.66704.50072.63423.05562.50241.74992.49583.06552.5122
H123.51862.75562.14991.09152.15724.33203.73313.16882.49413.04761.74992.49832.51553.0669
H135.70434.69153.49372.17281.08916.61135.84774.95793.77863.75712.49582.49831.76231.7627
H144.99694.20732.80322.16901.09006.02964.86024.82062.59493.10543.06552.51551.76231.7613
H155.31164.19532.80512.16901.09006.27345.47364.48263.14082.56762.51223.06691.76271.7613

picture of 1-pentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 124.837 C1 C2 H8 119.334
C2 C1 H6 121.795 C2 C1 H7 121.697
C2 C3 C4 112.596 C2 C3 H9 109.510
C2 C3 H10 109.467 C3 C2 H8 115.823
C3 C4 C5 112.626 C3 C4 H11 109.166
C3 C4 H12 108.884 C4 C3 H9 109.506
C4 C3 H10 108.794 C4 C5 H13 111.238
C4 C5 H14 110.873 C4 C5 H15 110.873
C5 C4 H11 109.619 C5 C4 H12 109.849
H6 C1 H7 116.508 H9 C3 H10 106.798
H11 C4 H12 106.506 H13 C5 H14 107.945
H13 C5 H15 107.979 H14 C5 H15 107.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-195.922114
Energy at 298.15K 
HF Energy-195.156031
Nuclear repulsion energy173.740301
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.30071 0.10170 0.08616

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.091 0.561 0.126
C2 -1.171 -0.247 -0.407
C3 -0.059 -0.912 0.356
C4 1.332 -0.516 -0.153
C5 1.632 0.970 0.026
H6 -2.870 1.010 -0.473
H7 -2.095 0.799 1.181
H8 -1.200 -0.455 -1.473
H9 -0.169 -1.997 0.281
H10 -0.145 -0.656 1.415
H11 2.083 -1.108 0.373
H12 1.413 -0.780 -1.210
H13 2.627 1.215 -0.344
H14 0.909 1.583 -0.510
H15 1.587 1.247 1.079

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.33542.51983.59933.74651.08051.08222.09363.20342.63234.50223.98204.78563.23233.8602
C21.33541.50372.53073.08672.11462.11481.08622.13062.13083.45572.75764.07022.77293.4711
C32.51981.50371.53392.55163.50462.78412.20371.09341.09252.15162.15363.49682.81312.8094
C43.59932.53071.53391.52624.48243.90602.85612.15312.15901.09151.09252.16962.17072.1660
C53.74653.08672.55161.52624.53013.90613.50653.48012.78062.15442.15351.08911.08891.0902
H61.08052.11463.50464.48244.53011.83932.43664.11173.71025.45334.69995.50243.82294.7253
H71.08222.11482.78413.90603.90611.83933.06943.51252.44394.66344.52954.97963.53613.7103
H82.09361.08622.20372.85613.50652.43663.06942.55273.08123.82272.64544.32493.08674.1442
H93.20342.13061.09342.15313.48014.11173.51252.55271.75662.42322.49114.30373.82173.7743
H102.63232.13081.09252.15902.78063.71022.44393.08121.75662.50113.05503.77843.13542.5949
H114.50223.45572.15161.09152.15445.45334.66343.82272.42322.50111.75062.49083.06592.5084
H123.98202.75762.15361.09252.15354.69994.52952.64542.49113.05501.75062.49062.51533.0628
H134.78564.07023.49682.16961.08915.50244.97964.32494.30373.77842.49082.49061.76451.7631
H143.23232.77292.81312.17071.08893.82293.53613.08673.82173.13543.06592.51531.76451.7600
H153.86023.47112.80942.16601.09024.72533.71034.14423.77432.59492.50843.06281.76311.7600

picture of 1-pentene state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 125.027 C1 C2 H8 119.300
C2 C1 H6 121.803 C2 C1 H7 121.675
C2 C3 C4 112.839 C2 C3 H9 109.224
C2 C3 H10 109.301 C3 C2 H8 115.672
C3 C4 C5 112.989 C3 C4 H11 108.911
C3 C4 H12 109.001 C4 C3 H9 108.919
C4 C3 H10 109.428 C4 C5 H13 111.006
C4 C5 H14 111.106 C4 C5 H15 110.654
C5 C4 H11 109.654 C5 C4 H12 109.525
H6 C1 H7 116.521 H9 C3 H10 106.958
H11 C4 H12 106.553 H13 C5 H14 108.217
H13 C5 H15 107.996 H14 C5 H15 107.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability