CCCBDB calculation results Page

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 MP2/6-31+G**

	hartrees
Energy at 0K	-195.878039
Energy at 298.15K	-195.888285
HF Energy	-195.160782
Nuclear repulsion energy	170.143243

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3129	15.79
2	A	3229	3037	4.43
3	A	3215	3024	25.70
4	A	3208	3017	31.95
5	A	3204	3014	43.75
6	A	3168	2980	22.31
7	A	3145	2958	3.70
8	A	3111	2926	54.03
9	A	3111	2926	15.03
10	A	3091	2907	16.28
11	A	1718	1616	8.89
12	A	1549	1457	6.65
13	A	1544	1452	7.50
14	A	1536	1444	0.87
15	A	1525	1434	3.05
16	A	1490	1401	0.94
17	A	1454	1368	2.81
18	A	1417	1333	0.40
19	A	1354	1273	0.86
20	A	1342	1262	0.21
21	A	1320	1242	2.17
22	A	1294	1217	0.20
23	A	1226	1154	0.26
24	A	1145	1077	1.21
25	A	1095	1030	1.46
26	A	1054	992	4.24
27	A	1026	965	22.30
28	A	980	922	0.90
29	A	921	866	46.05
30	A	913	859	2.38
31	A	895	841	0.83
32	A	761	716	1.54
33	A	647	609	11.89
34	A	442	415	1.12
35	A	390	367	0.29
36	A	255	240	0.01
37	A	235	221	0.11
38	A	105	99	0.05
39	A	99	93	0.08

Unscaled Zero Point Vibrational Energy (zpe) 30769.9 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 28942.1 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 MP2/6-31+G**

A	B	C
0.60056	0.07112	0.07020

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.463	-0.237	-0.309
C2	1.408	0.357	0.270
C3	0.069	-0.288	0.461
C4	-1.044	0.435	-0.302
C5	-2.413	-0.200	-0.080
H6	3.404	0.281	-0.437
H7	2.406	-1.258	-0.665
H8	1.506	1.384	0.614
H9	0.119	-1.331	0.135
H10	-0.186	-0.298	1.527
H11	-1.069	1.483	0.008
H12	-0.799	0.430	-1.367
H13	-3.190	0.326	-0.634
H14	-2.414	-1.241	-0.406
H15	-2.682	-0.181	0.978

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3420	2.5152	3.5712	4.8819	1.0814	1.0831	2.0963	2.6254	3.2234	3.9418	3.4945	5.6908	4.9810	5.3041
C2	1.3420		1.4986	2.5197	3.8778	2.1187	2.1164	1.0872	2.1290	2.1331	2.7341	2.7500	4.6868	4.1984	4.1860
C3	2.5152	1.4986		1.5316	2.5423	3.5001	2.7694	2.2098	1.0941	1.0956	2.1538	2.1483	3.4932	2.7983	2.8016
C4	3.5712	2.5197	1.5316		1.5254	4.4531	3.8603	2.8711	2.1591	2.1494	1.0937	1.0930	2.1742	2.1674	2.1681
C5	4.8819	3.8778	2.5423	1.5254		5.8481	4.9685	4.2837	2.7810	2.7479	2.1559	2.1586	1.0902	1.0910	1.0911
H6	1.0814	2.1187	3.5001	4.4531	5.8481		1.8483	2.4339	3.7041	4.1326	4.6536	4.3081	6.5975	6.0144	6.2656
H7	1.0831	2.1164	2.7694	3.8603	4.9685	1.8483		3.0702	2.4245	3.5273	4.4773	3.6904	5.8164	4.8274	5.4542
H8	2.0963	1.0872	2.2098	2.8711	4.2837	2.4339	3.0702		3.0865	2.5549	2.6472	3.1859	4.9729	4.8272	4.4859
H9	2.6254	2.1290	1.0941	2.1591	2.7810	3.7041	2.4245	3.0865		1.7594	3.0573	2.4903	3.7797	2.5916	3.1426
H10	3.2234	2.1331	1.0956	2.1494	2.7479	4.1326	3.5273	2.5549	1.7594		2.5021	3.0469	3.7531	3.0971	2.5587
H11	3.9418	2.7341	2.1538	1.0937	2.1559	4.6536	4.4773	2.6472	3.0573	2.5021		1.7536	2.4999	3.0666	2.5122
H12	3.4945	2.7500	2.1483	1.0930	2.1586	4.3081	3.6904	3.1859	2.4903	3.0469	1.7536		2.5029	2.5149	3.0688
H13	5.6908	4.6868	3.4932	2.1742	1.0902	6.5975	5.8164	4.9729	3.7797	3.7531	2.4999	2.5029		1.7638	1.7643
H14	4.9810	4.1984	2.7983	2.1674	1.0910	6.0144	4.8274	4.8272	2.5916	3.0971	3.0666	2.5149	1.7638		1.7638
H15	5.3041	4.1860	2.8016	2.1681	1.0911	6.2656	5.4542	4.4859	3.1426	2.5587	2.5122	3.0688	1.7643	1.7638

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	124.527	C1	C2	H8	118.934
C2	C1	H6	121.547	C2	C1	H7	121.180
C2	C3	C4	112.513	C2	C3	H9	109.413
C2	C3	H10	109.649	C3	C2	H8	116.528
C3	C4	C5	112.534	C3	C4	H11	109.112
C3	C4	H12	108.727	C4	C3	H9	109.506
C4	C3	H10	108.664	C4	C5	H13	111.369
C4	C5	H14	110.767	C4	C5	H15	110.820
C5	C4	H11	109.699	C5	C4	H12	109.959
H6	C1	H7	117.273	H9	C3	H10	106.938
H11	C4	H12	106.630	H13	C5	H14	107.925
H13	C5	H15	107.967	H14	C5	H15	107.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-195.877928
Energy at 298.15K	-195.888255
HF Energy	-195.159707
Nuclear repulsion energy	173.711175

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3129	15.13
2	A	3228	3036	4.16
3	A	3216	3025	32.08
4	A	3210	3019	26.52
5	A	3202	3012	32.61
6	A	3162	2975	28.27
7	A	3151	2964	20.57
8	A	3113	2928	22.11
9	A	3108	2923	36.50
10	A	3096	2912	24.58
11	A	1718	1616	6.75
12	A	1549	1457	5.13
13	A	1542	1451	9.13
14	A	1532	1441	0.47
15	A	1521	1430	6.48
16	A	1490	1401	0.84
17	A	1457	1370	5.91
18	A	1407	1323	2.32
19	A	1383	1301	0.97
20	A	1342	1262	0.96
21	A	1315	1237	0.41
22	A	1282	1206	1.41
23	A	1221	1149	0.31
24	A	1127	1060	2.08
25	A	1105	1039	4.10
26	A	1038	977	6.66
27	A	1028	967	16.10
28	A	959	902	1.01
29	A	920	866	47.66
30	A	905	851	0.18
31	A	887	834	1.34
32	A	792	745	2.55
33	A	646	607	10.49
34	A	439	413	0.32
35	A	399	375	1.70
36	A	303	285	0.20
37	A	234	220	0.05
38	A	123	115	0.04
39	A	92	86	0.10

Unscaled Zero Point Vibrational Energy (zpe) 30783.0 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 28954.5 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 MP2/6-31+G**

A	B	C
0.30148	0.10163	0.08621

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.089	0.565	0.126
C2	-1.168	-0.252	-0.409
C3	-0.061	-0.911	0.357
C4	1.331	-0.515	-0.153
C5	1.630	0.970	0.024
H6	-2.866	1.014	-0.477
H7	-2.084	0.799	1.184
H8	-1.207	-0.459	-1.476
H9	-0.169	-1.998	0.283
H10	-0.149	-0.652	1.417
H11	2.081	-1.105	0.381
H12	1.415	-0.786	-1.209
H13	2.635	1.212	-0.323
H14	0.922	1.583	-0.533
H15	1.560	1.253	1.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3419	2.5187	3.5976	3.7425	1.0815	1.0831	2.0960	3.2058	2.6285	4.4990	3.9863	4.7892	3.2464	3.8330
C2	1.3419		1.4992	2.5264	3.0839	2.1188	2.1161	1.0877	2.1273	2.1288	3.4509	2.7572	4.0761	2.7844	3.4515
C3	2.5187	1.4992		1.5344	2.5508	3.5029	2.7745	2.2085	1.0946	1.0943	2.1506	2.1561	3.4979	2.8246	2.7975
C4	3.5976	2.5264	1.5344		1.5251	4.4791	3.8955	2.8630	2.1535	2.1618	1.0930	1.0940	2.1706	2.1715	2.1654
C5	3.7425	3.0839	2.5508	1.5251		4.5243	3.8944	3.5130	3.4797	2.7810	2.1531	2.1566	1.0903	1.0896	1.0916
H6	1.0815	2.1188	3.5029	4.4791	4.5243		1.8483	2.4334	4.1137	3.7073	5.4497	4.7021	5.5069	3.8314	4.6969
H7	1.0831	2.1161	2.7745	3.8955	3.8944	1.8483		3.0700	3.5067	2.4294	4.6491	4.5258	4.9706	3.5492	3.6736
H8	2.0960	1.0877	2.2085	2.8630	3.5130	2.4334	3.0700		2.5570	3.0860	3.8307	2.6562	4.3455	3.0977	4.1353
H9	3.2058	2.1273	1.0946	2.1535	3.4797	4.1137	3.5067	2.5570		1.7596	2.4221	2.4909	4.3045	3.8312	3.7661
H10	2.6285	2.1288	1.0943	2.1618	2.7810	3.7073	2.4294	3.0860	1.7596		2.5002	3.0597	3.7749	3.1533	2.5817
H11	4.4990	3.4509	2.1506	1.0930	2.1531	5.4497	4.6491	3.8307	2.4221	2.5002		1.7529	2.4842	3.0667	2.5131
H12	3.9863	2.7572	2.1561	1.0940	2.1566	4.7021	4.5258	2.6562	2.4909	3.0597	1.7529		2.5031	2.5131	3.0663
H13	4.7892	4.0761	3.4979	2.1706	1.0903	5.5069	4.9706	4.3455	4.3045	3.7749	2.4842	2.5031		1.7650	1.7646
H14	3.2464	2.7844	2.8246	2.1715	1.0896	3.8314	3.5492	3.0977	3.8312	3.1533	3.0667	2.5131	1.7650		1.7617
H15	3.8330	3.4515	2.7975	2.1654	1.0916	4.6969	3.6736	4.1353	3.7661	2.5817	2.5131	3.0663	1.7646	1.7617

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	124.793	C1	C2	H8	118.871
C2	C1	H6	121.562	C2	C1	H7	121.160
C2	C3	C4	112.772	C2	C3	H9	109.209
C2	C3	H10	109.340	C3	C2	H8	116.335
C3	C4	C5	112.969	C3	C4	H11	108.714
C3	C4	H12	109.083	C4	C3	H9	108.843
C4	C3	H10	109.505	C4	C5	H13	111.095
C4	C5	H14	111.208	C4	C5	H15	110.597
C5	C4	H11	109.553	C5	C4	H12	109.762
H6	C1	H7	117.277	H9	C3	H10	107.005
H11	C4	H12	106.552	H13	C5	H14	108.128
H13	C5	H15	107.945	H14	C5	H15	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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