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 MP2/3-21G*

	hartrees
Energy at 0K	-194.516150
Energy at 298.15K	-194.526429
HF Energy	-194.060438
Nuclear repulsion energy	168.778637

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3096	19.03
2	A	3173	3018	4.23
3	A	3161	3007	38.48
4	A	3156	3002	30.80
5	A	3154	3000	29.16
6	A	3129	2977	7.41
7	A	3103	2952	4.02
8	A	3085	2934	28.20
9	A	3079	2929	18.13
10	A	3062	2913	12.74
11	A	1691	1609	3.95
12	A	1606	1528	4.73
13	A	1603	1525	6.64
14	A	1591	1514	1.61
15	A	1575	1498	2.35
16	A	1533	1458	0.92
17	A	1492	1419	3.20
18	A	1424	1355	0.97
19	A	1394	1326	0.38
20	A	1376	1309	0.19
21	A	1363	1296	0.54
22	A	1332	1267	0.10
23	A	1242	1182	0.80
24	A	1153	1097	2.26
25	A	1086	1033	6.40
26	A	1050	999	15.42
27	A	1035	985	1.27
28	A	960	913	41.23
29	A	949	903	0.59
30	A	924	879	2.83
31	A	903	859	5.02
32	A	771	733	3.27
33	A	652	621	10.00
34	A	453	431	0.95
35	A	389	370	0.18
36	A	256	244	0.03
37	A	243	232	0.17
38	A	107	102	0.00
39	A	90	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30798.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 29298.9 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 MP2/3-21G*

A	B	C
0.57762	0.07013	0.06951

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.465	-0.240	-0.327
C2	1.429	0.357	0.283
C3	0.069	-0.285	0.498
C4	-1.041	0.435	-0.320
C5	-2.435	-0.199	-0.087
H6	3.414	0.266	-0.480
H7	2.397	-1.263	-0.691
H8	1.528	1.385	0.634
H9	0.111	-1.341	0.196
H10	-0.198	-0.253	1.564
H11	-1.063	1.495	-0.039
H12	-0.779	0.382	-1.384
H13	-3.203	0.316	-0.673
H14	-2.426	-1.255	-0.379
H15	-2.708	-0.138	0.973

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3426	2.5343	3.5700	4.9063	1.0859	1.0876	2.1079	2.6507	3.2659	3.9422	3.4675	5.7062	4.9954	5.3350
C2	1.3426		1.5191	2.5433	3.9214	2.1284	2.1240	1.0905	2.1513	2.1584	2.7582	2.7661	4.7301	4.2306	4.2233
C3	2.5343	1.5191		1.5557	2.5733	3.5278	2.7909	2.2216	1.0988	1.0991	2.1775	2.1692	3.5277	2.8172	2.8216
C4	3.5700	2.5433	1.5557		1.5496	4.4603	3.8521	2.9001	2.1790	2.1755	1.0976	1.0966	2.1946	2.1858	2.1866
C5	4.9063	3.9214	2.5733	1.5496		5.8805	4.9851	4.3283	2.8053	2.7807	2.1810	2.1829	1.0955	1.0958	1.0959
H6	1.0859	2.1284	3.5278	4.4603	5.8805		1.8476	2.4598	3.7343	4.1820	4.6633	4.2900	6.6201	6.0352	6.3048
H7	1.0876	2.1240	2.7909	3.8521	4.9851	1.8476		3.0859	2.4535	3.5832	4.4729	3.6430	5.8193	4.8334	5.4865
H8	2.1079	1.0905	2.2216	2.9001	4.3283	2.4598	3.0859		3.1031	2.5542	2.6791	3.2245	5.0235	4.8610	4.5140
H9	2.6507	2.1513	1.0988	2.1790	2.8053	3.7343	2.4535	3.1031		1.7748	3.0790	2.5015	3.8068	2.6033	3.1625
H10	3.2659	2.1584	1.0991	2.1755	2.7807	4.1820	3.5832	2.5542	1.7748		2.5245	3.0706	3.7897	3.1218	2.5815
H11	3.9422	2.7582	2.1775	1.0976	2.1810	4.6633	4.4729	2.6791	3.0790	2.5245		1.7690	2.5247	3.0884	2.5294
H12	3.4675	2.7661	2.1692	1.0966	2.1829	4.2900	3.6430	3.2245	2.5015	3.0706	1.7690		2.5278	2.5302	3.0900
H13	5.7062	4.7301	3.5277	2.1946	1.0955	6.6201	5.8193	5.0235	3.8068	3.7897	2.5247	2.5278		1.7776	1.7781
H14	4.9954	4.2306	2.8172	2.1858	1.0958	6.0352	4.8334	4.8610	2.6033	3.1218	3.0884	2.5302	1.7776		1.7769
H15	5.3350	4.2233	2.8216	2.1866	1.0959	6.3048	5.4865	4.5140	3.1625	2.5815	2.5294	3.0900	1.7781	1.7769

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	119.711
C2	C1	H6	122.068	C2	C1	H7	121.495
C2	C3	C4	111.602	C2	C3	H9	109.470
C2	C3	H10	110.015	C3	C2	H8	115.737
C3	C4	C5	111.923	C3	C4	H11	109.083
C3	C4	H12	108.503	C4	C3	H9	109.123
C4	C3	H10	108.842	C4	C5	H13	110.971
C4	C5	H14	110.255	C4	C5	H15	110.310
C5	C4	H11	109.773	C5	C4	H12	109.980
H6	C1	H7	116.436	H9	C3	H10	107.700
H11	C4	H12	107.464	H13	C5	H14	108.431
H13	C5	H15	108.466	H14	C5	H15	108.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-194.516587
Energy at 298.15K	-194.526961
HF Energy	-194.060422
Nuclear repulsion energy	172.688652

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3096	17.90
2	A	3172	3017	4.81
3	A	3171	3016	26.21
4	A	3157	3004	28.86
5	A	3152	2998	26.19
6	A	3123	2970	17.35
7	A	3109	2958	20.80
8	A	3083	2933	16.83
9	A	3079	2929	19.09
10	A	3062	2913	18.73
11	A	1690	1608	3.31
12	A	1609	1530	3.88
13	A	1601	1523	7.25
14	A	1589	1511	1.93
15	A	1573	1496	5.19
16	A	1532	1458	1.30
17	A	1491	1419	5.73
18	A	1434	1364	2.29
19	A	1406	1338	0.78
20	A	1378	1311	0.72
21	A	1350	1284	0.44
22	A	1315	1251	1.34
23	A	1238	1178	0.63
24	A	1146	1090	4.14
25	A	1087	1034	5.28
26	A	1051	999	14.98
27	A	1048	997	1.16
28	A	959	913	45.36
29	A	936	890	0.57
30	A	926	881	1.30
31	A	869	826	1.99
32	A	798	759	3.97
33	A	656	624	9.07
34	A	443	421	0.34
35	A	408	388	2.57
36	A	310	295	0.16
37	A	237	225	0.21
38	A	126	120	0.02
39	A	87	83	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30826.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 29325.5 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 MP2/3-21G*

A	B	C
0.28821	0.10285	0.08609

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.060	0.593	0.114
C2	-1.186	-0.290	-0.395
C3	-0.053	-0.936	0.384
C4	1.341	-0.518	-0.172
C5	1.605	0.996	0.017
H6	-2.848	1.036	-0.487
H7	-2.018	0.897	1.158
H8	-1.255	-0.573	-1.446
H9	-0.150	-2.030	0.334
H10	-0.122	-0.642	1.441
H11	2.119	-1.095	0.342
H12	1.390	-0.773	-1.239
H13	2.582	1.277	-0.393
H14	0.829	1.582	-0.484
H15	1.592	1.249	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3429	2.5376	3.5891	3.6891	1.0860	1.0876	2.1081	3.2522	2.6533	4.5129	3.9503	4.7194	3.1124	3.8351
C2	1.3429		1.5191	2.5462	3.1005	2.1288	2.1239	1.0909	2.1522	2.1506	3.4803	2.7536	4.0799	2.7517	3.5026
C3	2.5376	1.5191		1.5580	2.5727	3.5303	2.7958	2.2194	1.0989	1.0990	2.1783	2.1783	3.5275	2.8060	2.8231
C4	3.5891	2.5462	1.5580		1.5484	4.4790	3.8791	2.8914	2.1823	2.1811	1.0972	1.0976	2.1930	2.1835	2.1823
C5	3.6891	3.1005	2.5727	1.5484		4.4823	3.7996	3.5752	3.5121	2.7736	2.1775	2.1802	1.0955	1.0939	1.0962
H6	1.0860	2.1288	3.5303	4.4790	4.4823		1.8479	2.4598	4.1663	3.7369	5.4684	4.6698	5.4360	3.7179	4.7145
H7	1.0876	2.1239	2.7958	3.8791	3.7996	1.8479		3.0859	3.5682	2.4575	4.6628	4.4885	4.8685	3.3572	3.6274
H8	2.1081	1.0909	2.2194	2.8914	3.5752	2.4598	3.0859		2.5517	3.1019	3.8538	2.6607	4.3870	3.1484	4.2215
H9	3.2522	2.1522	1.0989	2.1823	3.5121	4.1663	3.5682	2.5517		1.7757	2.4535	2.5344	4.3497	3.8303	3.7874
H10	2.6533	2.1506	1.0990	2.1811	2.7736	3.7369	2.4575	3.1019	1.7757		2.5365	3.0798	3.7886	3.0911	2.5767
H11	4.5129	3.4803	2.1783	1.0972	2.1775	5.4684	4.6628	3.8538	2.4535	2.5365		1.7704	2.5259	3.0841	2.5142
H12	3.9503	2.7536	2.1783	1.0976	2.1802	4.6698	4.4885	2.6607	2.5344	3.0798	1.7704		2.5171	2.5360	3.0859
H13	4.7194	4.0799	3.5275	2.1930	1.0955	5.4360	4.8685	4.3870	4.3497	3.7886	2.5259	2.5171		1.7809	1.7780
H14	3.1124	2.7517	2.8060	2.1835	1.0939	3.7179	3.3572	3.1484	3.8303	3.0911	3.0841	2.5360	1.7809		1.7748
H15	3.8351	3.5026	2.8231	2.1823	1.0962	4.7145	3.6274	4.2215	3.7874	2.5767	2.5142	3.0859	1.7780	1.7748

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	119.673
C2	C1	H6	122.073	C2	C1	H7	121.463
C2	C3	C4	111.677	C2	C3	H9	109.542
C2	C3	H10	109.415	C3	C2	H8	115.526
C3	C4	C5	111.826	C3	C4	H11	109.010
C3	C4	H12	108.985	C4	C3	H9	109.220
C4	C3	H10	109.124	C4	C5	H13	110.925
C4	C5	H14	110.263	C4	C5	H15	110.031
C5	C4	H11	109.602	C5	C4	H12	109.786
H6	C1	H7	116.462	H9	C3	H10	107.780
H11	C4	H12	107.530	H13	C5	H14	108.864
H13	C5	H15	108.434	H14	C5	H15	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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