CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-195.971507
Energy at 298.15K	-195.981740
HF Energy	-195.166021
Nuclear repulsion energy	170.346022

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3122	9.10
2	A	3212	3034	3.17
3	A	3200	3022	17.53
4	A	3197	3020	20.33
5	A	3195	3018	26.04
6	A	3160	2985	15.28
7	A	3138	2963	2.66
8	A	3104	2932	34.58
9	A	3101	2929	10.41
10	A	3083	2912	11.24
11	A	1708	1613	5.83
12	A	1538	1452	4.54
13	A	1531	1446	6.13
14	A	1522	1437	0.71
15	A	1506	1423	2.66
16	A	1468	1387	1.50
17	A	1431	1351	1.89
18	A	1392	1315	0.87
19	A	1344	1269	0.50
20	A	1332	1258	0.11
21	A	1302	1229	2.62
22	A	1281	1210	0.16
23	A	1211	1144	0.34
24	A	1133	1070	1.20
25	A	1086	1026	1.03
26	A	1053	995	10.80
27	A	1038	980	4.21
28	A	972	919	0.81
29	A	948	895	31.45
30	A	905	855	4.71
31	A	881	833	0.66
32	A	756	714	2.70
33	A	656	619	7.59
34	A	435	411	1.23
35	A	385	364	0.09
36	A	258	244	0.01
37	A	233	220	0.08
38	A	106	100	0.02
39	A	98	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30601.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 28902.6 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 MP2/6-31G(2df,p)

A	B	C
0.59799	0.07148	0.07060

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	-0.227	-0.316
C2	1.406	0.347	0.280
C3	0.069	-0.301	0.461
C4	-1.037	0.440	-0.298
C5	-2.407	-0.195	-0.085
H6	3.395	0.294	-0.437
H7	2.398	-1.240	-0.696
H8	1.500	1.366	0.648
H9	0.113	-1.341	0.124
H10	-0.193	-0.322	1.526
H11	-1.057	1.486	0.026
H12	-0.788	0.451	-1.363
H13	-3.186	0.339	-0.633
H14	-2.412	-1.233	-0.423
H15	-2.679	-0.189	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3350	2.5101	3.5541	4.8673	1.0822	1.0839	2.0922	2.6297	3.2259	3.9217	3.4739	5.6772	4.9704	5.2922
C2	1.3350		1.4973	2.5123	3.8693	2.1148	2.1109	1.0877	2.1321	2.1346	2.7260	2.7434	4.6820	4.1918	4.1778
C3	2.5101	1.4973		1.5323	2.5378	3.4966	2.7659	2.2051	1.0945	1.0962	2.1560	2.1511	3.4923	2.7937	2.7966
C4	3.5541	2.5123	1.5323		1.5258	4.4363	3.8446	2.8612	2.1616	2.1496	1.0944	1.0936	2.1774	2.1697	2.1700
C5	4.8673	3.8693	2.5378	1.5258		5.8337	4.9560	4.2709	2.7766	2.7413	2.1583	2.1619	1.0911	1.0919	1.0920
H6	1.0822	2.1148	3.4966	4.4363	5.8337		1.8477	2.4329	3.7094	4.1359	4.6323	4.2871	6.5839	6.0046	6.2539
H7	1.0839	2.1109	2.7659	3.8446	4.9560	1.8477		3.0671	2.4300	3.5346	4.4600	3.6681	5.8033	4.8182	5.4465
H8	2.0922	1.0877	2.2051	2.8612	4.2709	2.4329	3.0671		3.0866	2.5470	2.6345	3.1806	4.9649	4.8173	4.4704
H9	2.6297	2.1321	1.0945	2.1616	2.7766	3.7094	2.4300	3.0866		1.7597	3.0607	2.4964	3.7782	2.5858	3.1368
H10	3.2259	2.1346	1.0962	2.1496	2.7413	4.1359	3.5346	2.5470	1.7597		2.5032	3.0491	3.7488	3.0905	2.5499
H11	3.9217	2.7260	2.1560	1.0944	2.1583	4.6323	4.4600	2.6345	3.0607	2.5032		1.7527	2.5057	3.0703	2.5162
H12	3.4739	2.7434	2.1511	1.0936	2.1619	4.2871	3.6681	3.1806	2.4964	3.0491	1.7527		2.5092	2.5214	3.0728
H13	5.6772	4.6820	3.4923	2.1774	1.0911	6.5839	5.8033	4.9649	3.7782	3.7488	2.5057	2.5092		1.7643	1.7647
H14	4.9704	4.1918	2.7937	2.1697	1.0919	6.0046	4.8182	4.8173	2.5858	3.0905	3.0703	2.5214	1.7643		1.7630
H15	5.2922	4.1778	2.7966	2.1700	1.0920	6.2539	5.4465	4.4704	3.1368	2.5499	2.5162	3.0728	1.7647	1.7630

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	124.710	C1	C2	H8	119.088
C2	C1	H6	121.715	C2	C1	H7	121.198
C2	C3	C4	112.041	C2	C3	H9	109.725
C2	C3	H10	109.817	C3	C2	H8	116.186
C3	C4	C5	112.166	C3	C4	H11	109.196
C3	C4	H12	108.859	C4	C3	H9	109.629
C4	C3	H10	108.598	C4	C5	H13	111.537
C4	C5	H14	110.875	C4	C5	H15	110.891
C5	C4	H11	109.823	C5	C4	H12	110.156
H6	C1	H7	117.087	H9	C3	H10	106.890
H11	C4	H12	106.470	H13	C5	H14	107.842
H13	C5	H15	107.873	H14	C5	H15	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-195.972093
Energy at 298.15K	-195.982415
HF Energy	-195.165161
Nuclear repulsion energy	174.164155

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3122	8.44
2	A	3211	3032	2.37
3	A	3205	3027	18.92
4	A	3196	3019	20.73
5	A	3194	3016	16.49
6	A	3154	2979	18.20
7	A	3144	2969	14.02
8	A	3104	2932	18.00
9	A	3100	2928	19.98
10	A	3087	2916	17.41
11	A	1707	1612	4.39
12	A	1536	1451	2.85
13	A	1529	1445	8.45
14	A	1517	1433	0.41
15	A	1505	1421	5.60
16	A	1468	1387	1.64
17	A	1433	1353	5.43
18	A	1385	1308	2.75
19	A	1366	1290	0.74
20	A	1332	1258	1.08
21	A	1300	1228	0.21
22	A	1272	1201	1.70
23	A	1207	1140	0.32
24	A	1115	1054	1.70
25	A	1094	1033	4.64
26	A	1050	991	11.23
27	A	1022	965	1.52
28	A	951	898	2.66
29	A	948	895	31.31
30	A	895	845	0.51
31	A	886	837	1.34
32	A	784	741	3.82
33	A	655	619	7.11
34	A	433	409	0.32
35	A	395	373	1.75
36	A	302	286	0.18
37	A	235	222	0.09
38	A	123	116	0.02
39	A	93	88	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30619.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 28919.6 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 MP2/6-31G(2df,p)

A	B	C
0.29689	0.10391	0.08744

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.058	0.576	0.118
C2	-1.166	-0.273	-0.397
C3	-0.054	-0.920	0.370
C4	1.326	-0.511	-0.162
C5	1.600	0.978	0.020
H6	-2.837	1.021	-0.487
H7	-2.035	0.846	1.168
H8	-1.221	-0.518	-1.456
H9	-0.153	-2.009	0.305
H10	-0.134	-0.653	1.429
H11	2.094	-1.095	0.352
H12	1.393	-0.774	-1.223
H13	2.583	1.252	-0.366
H14	0.851	1.580	-0.496
H15	1.569	1.249	1.078

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3353	2.5136	3.5659	3.6821	1.0823	1.0839	2.0923	3.2170	2.6327	4.4826	3.9415	4.7156	3.1382	3.8117
C2	1.3353		1.4978	2.5148	3.0653	2.1154	2.1110	1.0882	2.1290	2.1316	3.4451	2.7356	4.0483	2.7410	3.4605
C3	2.5136	1.4978		1.5350	2.5425	3.4996	2.7708	2.2038	1.0953	1.0946	2.1558	2.1571	3.4954	2.7961	2.8002
C4	3.5659	2.5148	1.5350		1.5257	4.4482	3.8609	2.8567	2.1559	2.1640	1.0935	1.0946	2.1753	2.1701	2.1673
C5	3.6821	3.0653	2.5425	1.5257		4.4668	3.8142	3.5183	3.4754	2.7664	2.1575	2.1588	1.0911	1.0908	1.0924
H6	1.0823	2.1154	3.4996	4.4482	4.4668		1.8479	2.4329	4.1248	3.7124	5.4317	4.6539	5.4268	3.7302	4.6813
H7	1.0839	2.1110	2.7708	3.8609	3.8142	1.8479		3.0673	3.5267	2.4348	4.6351	4.4822	4.8830	3.4106	3.6269
H8	2.0923	1.0882	2.2038	2.8567	3.5183	2.4329	3.0673		2.5425	3.0856	3.8199	2.6368	4.3351	3.1008	4.1625
H9	3.2170	2.1290	1.0953	2.1559	3.4754	4.1248	3.5267	2.5425		1.7612	2.4260	2.4993	4.3094	3.8114	3.7652
H10	2.6327	2.1316	1.0946	2.1640	2.7664	3.7124	2.4348	3.0856	1.7612		2.5140	3.0620	3.7729	3.1079	2.5769
H11	4.4826	3.4451	2.1558	1.0935	2.1575	5.4317	4.6351	3.8199	2.4260	2.5140		1.7531	2.5033	3.0695	2.5104
H12	3.9415	2.7356	2.1571	1.0946	2.1588	4.6539	4.4822	2.6368	2.4993	3.0620	1.7531		2.5015	2.5228	3.0692
H13	4.7156	4.0483	3.4954	2.1753	1.0911	5.4268	4.8830	4.3351	4.3094	3.7729	2.5033	2.5015		1.7678	1.7651
H14	3.1382	2.7410	2.7961	2.1701	1.0908	3.7302	3.4106	3.1008	3.8114	3.1079	3.0695	2.5228	1.7678		1.7612
H15	3.8117	3.4605	2.8002	2.1673	1.0924	4.6813	3.6269	4.1625	3.7652	2.5769	2.5104	3.0692	1.7651	1.7612

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	124.953	C1	C2	H8	119.034
C2	C1	H6	121.733	C2	C1	H7	121.173
C2	C3	C4	112.029	C2	C3	H9	109.395
C2	C3	H10	109.636	C3	C2	H8	116.005
C3	C4	C5	112.346	C3	C4	H11	109.053
C3	C4	H12	109.085	C4	C3	H9	108.958
C4	C3	H10	109.622	C4	C5	H13	111.385
C4	C5	H14	110.987	C4	C5	H15	110.659
C5	C4	H11	109.825	C5	C4	H12	109.861
H6	C1	H7	117.094	H9	C3	H10	107.072
H11	C4	H12	106.493	H13	C5	H14	108.240
H13	C5	H15	107.878	H14	C5	H15	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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