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=FULL/6-31G**

	hartrees
Energy at 0K	-195.893867
Energy at 298.15K	-195.904145
HF Energy	-195.156457
Nuclear repulsion energy	170.497979

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3121	16.21
2	A	3241	3029	4.28
3	A	3227	3015	30.03
4	A	3225	3013	27.43
5	A	3222	3011	35.64
6	A	3184	2975	23.33
7	A	3160	2953	4.38
8	A	3127	2922	42.90
9	A	3126	2921	15.10
10	A	3104	2901	16.58
11	A	1741	1627	4.53
12	A	1569	1466	3.52
13	A	1562	1460	5.54
14	A	1553	1451	0.57
15	A	1539	1438	2.20
16	A	1502	1404	0.83
17	A	1467	1371	1.39
18	A	1430	1336	0.70
19	A	1369	1279	0.47
20	A	1353	1264	0.21
21	A	1329	1242	3.57
22	A	1307	1222	0.20
23	A	1234	1153	0.32
24	A	1153	1077	0.96
25	A	1101	1029	1.00
26	A	1064	994	4.77
27	A	1044	976	12.54
28	A	986	921	0.67
29	A	933	872	34.57
30	A	920	859	2.44
31	A	899	840	0.51
32	A	764	714	1.94
33	A	653	610	7.52
34	A	444	415	1.11
35	A	391	365	0.12
36	A	262	245	0.01
37	A	238	223	0.09
38	A	107	100	0.01
39	A	97	90	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30982.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28950.2 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=FULL/6-31G**

A	B	C
0.60077	0.07146	0.07058

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.454	-0.236	-0.311
C2	1.407	0.356	0.271
C3	0.070	-0.286	0.466
C4	-1.040	0.433	-0.302
C5	-2.408	-0.199	-0.082
H6	3.395	0.276	-0.443
H7	2.394	-1.255	-0.668
H8	1.505	1.381	0.615
H9	0.116	-1.330	0.148
H10	-0.187	-0.292	1.529
H11	-1.065	1.481	0.001
H12	-0.793	0.425	-1.365
H13	-3.182	0.324	-0.640
H14	-2.409	-1.240	-0.401
H15	-2.680	-0.175	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3365	2.5085	3.5578	4.8676	1.0796	1.0813	2.0916	2.6216	3.2194	3.9285	3.4771	5.6735	4.9671	5.2928
C2	1.3365		1.4965	2.5149	3.8714	2.1140	2.1103	1.0854	2.1272	2.1315	2.7297	2.7426	4.6790	4.1915	4.1811
C3	2.5085	1.4965		1.5291	2.5388	3.4932	2.7622	2.2048	1.0922	1.0938	2.1508	2.1450	3.4883	2.7945	2.7983
C4	3.5578	2.5149	1.5291		1.5225	4.4404	3.8443	2.8668	2.1551	2.1466	1.0919	1.0910	2.1710	2.1639	2.1642
C5	4.8676	3.8714	2.5388	1.5225		5.8337	4.9518	4.2768	2.7750	2.7454	2.1522	2.1551	1.0882	1.0890	1.0891
H6	1.0796	2.1140	3.4932	4.4404	5.8337		1.8431	2.4320	3.6988	4.1285	4.6417	4.2907	6.5803	5.9997	6.2545
H7	1.0813	2.1103	2.7622	3.8443	4.9518	1.8431		3.0639	2.4210	3.5239	4.4614	3.6696	5.7957	4.8113	5.4414
H8	2.0916	1.0854	2.2048	2.8668	4.2768	2.4320	3.0639		3.0815	2.5487	2.6442	3.1801	4.9658	4.8194	4.4793
H9	2.6216	2.1272	1.0922	2.1551	2.7750	3.6988	2.4210	3.0815		1.7545	3.0523	2.4882	3.7724	2.5861	3.1357
H10	3.2194	2.1315	1.0938	2.1466	2.7454	4.1285	3.5239	2.5487	1.7545		2.4998	3.0425	3.7491	3.0933	2.5575
H11	3.9285	2.7297	2.1508	1.0919	2.1522	4.6417	4.4614	2.6442	3.0523	2.4998		1.7483	2.4962	3.0616	2.5086
H12	3.4771	2.7426	2.1450	1.0910	2.1551	4.2907	3.6696	3.1801	2.4882	3.0425	1.7483		2.4989	2.5127	3.0636
H13	5.6735	4.6790	3.4883	2.1710	1.0882	6.5803	5.7957	4.9658	3.7724	3.7491	2.4962	2.4989		1.7604	1.7608
H14	4.9671	4.1915	2.7945	2.1639	1.0890	5.9997	4.8113	4.8194	2.5861	3.0933	3.0616	2.5127	1.7604		1.7594
H15	5.2928	4.1811	2.7983	2.1642	1.0891	6.2545	5.4414	4.4793	3.1357	2.5575	2.5086	3.0636	1.7608	1.7594

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	124.513	C1	C2	H8	119.089
C2	C1	H6	121.719	C2	C1	H7	121.214
C2	C3	C4	112.440	C2	C3	H9	109.524
C2	C3	H10	109.772	C3	C2	H8	116.384
C3	C4	C5	112.599	C3	C4	H11	109.151
C3	C4	H12	108.749	C4	C3	H9	109.466
C4	C3	H10	108.711	C4	C5	H13	111.435
C4	C5	H14	110.815	C4	C5	H15	110.839
C5	C4	H11	109.716	C5	C4	H12	109.994
H6	C1	H7	117.067	H9	C3	H10	106.762
H11	C4	H12	106.435	H13	C5	H14	107.905
H13	C5	H15	107.937	H14	C5	H15	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-195.894164
Energy at 298.15K	-195.904527
HF Energy	-195.155741
Nuclear repulsion energy	174.256131

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3120	15.31
2	A	3240	3028	3.88
3	A	3235	3023	27.62
4	A	3223	3011	41.21
5	A	3221	3010	13.12
6	A	3178	2970	26.85
7	A	3167	2959	20.48
8	A	3130	2924	19.17
9	A	3123	2918	29.46
10	A	3109	2905	23.35
11	A	1740	1626	3.35
12	A	1568	1466	2.94
13	A	1562	1459	6.94
14	A	1550	1448	0.33
15	A	1538	1437	4.92
16	A	1502	1403	0.76
17	A	1470	1373	4.52
18	A	1418	1325	3.06
19	A	1396	1304	1.31
20	A	1351	1263	1.25
21	A	1328	1241	0.16
22	A	1296	1211	1.44
23	A	1230	1149	0.35
24	A	1136	1062	2.32
25	A	1110	1038	3.40
26	A	1049	981	11.17
27	A	1041	973	4.62
28	A	965	902	1.02
29	A	934	872	34.53
30	A	911	851	0.35
31	A	895	836	0.87
32	A	797	745	2.91
33	A	654	612	6.85
34	A	439	410	0.31
35	A	404	377	1.67
36	A	307	287	0.21
37	A	240	224	0.10
38	A	123	115	0.02
39	A	91	85	0.04

Unscaled Zero Point Vibrational Energy (zpe) 31004.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 28970.5 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=FULL/6-31G**

A	B	C
0.29897	0.10344	0.08721

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.063	0.575	0.122
C2	-1.169	-0.269	-0.401
C3	-0.057	-0.916	0.364
C4	1.326	-0.511	-0.156
C5	1.609	0.974	0.018
H6	-2.843	1.020	-0.478
H7	-2.037	0.840	1.170
H8	-1.227	-0.509	-1.459
H9	-0.156	-2.003	0.300
H10	-0.140	-0.651	1.421
H11	2.086	-1.094	0.368
H12	1.403	-0.781	-1.211
H13	2.600	1.232	-0.351
H14	0.878	1.576	-0.517
H15	1.561	1.253	1.070

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3367	2.5118	3.5700	3.6955	1.0798	1.0812	2.0914	3.2117	2.6246	4.4789	3.9534	4.7327	3.1723	3.8068
C2	1.3367		1.4969	2.5187	3.0726	2.1145	2.1101	1.0858	2.1265	2.1266	3.4446	2.7445	4.0572	2.7591	3.4545
C3	2.5118	1.4969		1.5318	2.5434	3.4959	2.7668	2.2037	1.0929	1.0924	2.1500	2.1519	3.4908	2.8042	2.7964
C4	3.5700	2.5187	1.5318		1.5221	4.4533	3.8594	2.8658	2.1516	2.1570	1.0912	1.0921	2.1682	2.1654	2.1610
C5	3.6955	3.0726	2.5434	1.5221		4.4805	3.8266	3.5244	3.4724	2.7689	2.1506	2.1524	1.0883	1.0875	1.0895
H6	1.0798	2.1145	3.4959	4.4533	4.4805		1.8433	2.4317	4.1184	3.7018	5.4295	4.6701	5.4488	3.7635	4.6742
H7	1.0812	2.1101	2.7668	3.8594	3.8266	1.8433		3.0637	3.5177	2.4259	4.6241	4.4868	4.8961	3.4482	3.6232
H8	2.0914	1.0858	2.2037	2.8658	3.5244	2.4317	3.0637		2.5438	3.0805	3.8274	2.6548	4.3471	3.1091	4.1554
H9	3.2117	2.1265	1.0929	2.1516	3.4724	4.1184	3.5177	2.5438		1.7556	2.4203	2.4918	4.2996	3.8141	3.7601
H10	2.6246	2.1266	1.0924	2.1570	2.7689	3.7018	2.4259	3.0805	1.7556		2.5016	3.0533	3.7673	3.1225	2.5766
H11	4.4789	3.4446	2.1500	1.0912	2.1506	5.4295	4.6241	3.8274	2.4203	2.5016		1.7487	2.4884	3.0609	2.5049
H12	3.9534	2.7445	2.1519	1.0921	2.1524	4.6701	4.4868	2.6548	2.4918	3.0533	1.7487		2.4948	2.5125	3.0602
H13	4.7327	4.0572	3.4908	2.1682	1.0883	5.4488	4.8961	4.3471	4.2996	3.7673	2.4884	2.4948		1.7630	1.7609
H14	3.1723	2.7591	2.8042	2.1654	1.0875	3.7635	3.4482	3.1091	3.8141	3.1225	3.0609	2.5125	1.7630		1.7574
H15	3.8068	3.4545	2.7964	2.1610	1.0895	4.6742	3.6232	4.1554	3.7601	2.5766	2.5049	3.0602	1.7609	1.7574

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	124.755	C1	C2	H8	119.022
C2	C1	H6	121.736	C2	C1	H7	121.187
C2	C3	C4	112.524	C2	C3	H9	109.402
C2	C3	H10	109.441	C3	C2	H8	116.219
C3	C4	C5	112.782	C3	C4	H11	108.950
C3	C4	H12	109.042	C4	C3	H9	108.975
C4	C3	H10	109.428	C4	C5	H13	111.240
C4	C5	H14	111.054	C4	C5	H15	110.585
C5	C4	H11	109.664	C5	C4	H12	109.753
H6	C1	H7	117.077	H9	C3	H10	106.910
H11	C4	H12	106.448	H13	C5	H14	108.246
H13	C5	H15	107.919	H14	C5	H15	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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