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 QCISD/6-31G*

	hartrees
Energy at 0K	-195.849983
Energy at 298.15K	-195.860203
HF Energy	-195.139317
Nuclear repulsion energy	169.500582

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3096	21.60
2	A	3172	3021	5.29
3	A	3154	3004	28.17
4	A	3137	2987	37.20
5	A	3132	2983	52.55
6	A	3098	2950	24.82
7	A	3078	2931	4.77
8	A	3059	2913	26.72
9	A	3054	2908	35.81
10	A	3037	2892	18.09
11	A	1743	1660	5.67
12	A	1560	1486	4.80
13	A	1549	1475	6.14
14	A	1545	1471	0.65
15	A	1538	1464	2.17
16	A	1493	1422	1.17
17	A	1466	1396	2.22
18	A	1432	1364	0.38
19	A	1362	1297	0.50
20	A	1349	1285	0.08
21	A	1330	1267	3.09
22	A	1302	1240	0.14
23	A	1231	1173	0.37
24	A	1149	1094	0.77
25	A	1094	1042	1.13
26	A	1060	1010	3.24
27	A	1026	977	14.40
28	A	979	933	1.00
29	A	930	885	35.43
30	A	914	870	4.15
31	A	898	855	0.55
32	A	761	725	2.04
33	A	645	615	7.72
34	A	443	422	1.02
35	A	392	373	0.14
36	A	255	242	0.01
37	A	237	225	0.09
38	A	106	101	0.02
39	A	94	89	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30527.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 29071.0 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 QCISD/6-31G*

A	B	C
0.60194	0.07053	0.06947

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.477	-0.227	-0.305
C2	1.414	0.352	0.269
C3	0.070	-0.303	0.446
C4	-1.052	0.446	-0.288
C5	-2.423	-0.200	-0.082
H6	3.425	0.295	-0.417
H7	2.437	-1.249	-0.681
H8	1.499	1.380	0.630
H9	0.116	-1.342	0.087
H10	-0.178	-0.351	1.519
H11	-1.079	1.490	0.059
H12	-0.812	0.482	-1.360
H13	-3.208	0.348	-0.617
H14	-2.427	-1.236	-0.446
H15	-2.692	-0.220	0.983

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3390	2.5226	3.5922	4.9048	1.0882	1.0898	2.1011	2.6395	3.2232	3.9649	3.5266	5.7223	5.0089	5.3264
C2	1.3390		1.5056	2.5298	3.8924	2.1251	2.1241	1.0935	2.1410	2.1429	2.7483	2.7620	4.7063	4.2178	4.2065
C3	2.5226	1.5056		1.5351	2.5499	3.5155	2.7880	2.2151	1.1002	1.1021	2.1635	2.1582	3.5067	2.8114	2.8143
C4	3.5922	2.5298	1.5351		1.5296	4.4812	3.8989	2.8672	2.1678	2.1596	1.1004	1.0994	2.1833	2.1784	2.1787
C5	4.9048	3.8924	2.5499	1.5296		5.8783	5.0081	4.2875	2.7890	2.7613	2.1640	2.1667	1.0972	1.0980	1.0981
H6	1.0882	2.1251	3.5155	4.4812	5.8783		1.8518	2.4465	3.7254	4.1407	4.6835	4.3452	6.6362	6.0493	6.2958
H7	1.0898	2.1241	2.7880	3.8989	5.0081	1.8518		3.0845	2.4467	3.5336	4.5178	3.7444	5.8672	4.8704	5.4895
H8	2.1011	1.0935	2.2151	2.8672	4.2875	2.4465	3.0845		3.1004	2.5686	2.6421	3.1795	4.9773	4.8391	4.4991
H9	2.6395	2.1410	1.1002	2.1678	2.7890	3.7254	2.4467	3.1004		1.7653	3.0732	2.5071	3.7950	2.6013	3.1535
H10	3.2232	2.1429	1.1021	2.1596	2.7613	4.1407	3.5336	2.5686	1.7653		2.5166	3.0641	3.7728	3.1154	2.5737
H11	3.9649	2.7483	2.1635	1.1004	2.1640	4.6835	4.5178	2.6421	3.0732	2.5166		1.7604	2.5089	3.0828	2.5255
H12	3.5266	2.7620	2.1582	1.0994	2.1667	4.3452	3.7444	3.1795	2.5071	3.0641	1.7604		2.5118	2.5291	3.0847
H13	5.7223	4.7063	3.5067	2.1833	1.0972	6.6362	5.8672	4.9773	3.7950	3.7728	2.5089	2.5118		1.7741	1.7745
H14	5.0089	4.2178	2.8114	2.1784	1.0980	6.0493	4.8704	4.8391	2.6013	3.1154	3.0828	2.5291	1.7741		1.7735
H15	5.3264	4.2065	2.8143	2.1787	1.0981	6.2958	5.4895	4.4991	3.1535	2.5737	2.5255	3.0847	1.7745	1.7735

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	124.840	C1	C2	H8	119.145
C2	C1	H6	121.880	C2	C1	H7	121.641
C2	C3	C4	112.600	C2	C3	H9	109.512
C2	C3	H10	109.551	C3	C2	H8	116.009
C3	C4	C5	112.618	C3	C4	H11	109.238
C3	C4	H12	108.886	C4	C3	H9	109.588
C4	C3	H10	108.842	C4	C5	H13	111.378
C4	C5	H14	110.932	C4	C5	H15	110.953
C5	C4	H11	109.660	C5	C4	H12	109.928
H6	C1	H7	116.478	H9	C3	H10	106.564
H11	C4	H12	106.309	H13	C5	H14	107.837
H13	C5	H15	107.870	H14	C5	H15	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-195.849945
Energy at 298.15K	-195.860253
HF Energy	-195.138714
Nuclear repulsion energy	173.009149

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3096	20.56
2	A	3172	3021	5.08
3	A	3150	3000	29.79
4	A	3148	2998	34.57
5	A	3133	2983	38.58
6	A	3093	2946	32.74
7	A	3084	2937	25.62
8	A	3063	2917	18.31
9	A	3052	2906	31.82
10	A	3041	2896	24.19
11	A	1742	1659	4.58
12	A	1558	1484	3.32
13	A	1550	1476	8.87
14	A	1544	1470	0.82
15	A	1536	1463	3.69
16	A	1493	1422	1.29
17	A	1469	1399	5.38
18	A	1418	1351	2.28
19	A	1396	1329	1.21
20	A	1349	1284	1.09
21	A	1325	1262	0.19
22	A	1291	1229	1.21
23	A	1227	1169	0.40
24	A	1131	1078	2.90
25	A	1107	1054	2.79
26	A	1043	993	3.00
27	A	1026	977	12.80
28	A	958	912	1.58
29	A	930	886	37.20
30	A	909	866	0.19
31	A	888	845	1.21
32	A	793	755	2.92
33	A	647	616	7.12
34	A	441	420	0.38
35	A	402	383	1.43
36	A	304	289	0.19
37	A	233	222	0.06
38	A	122	116	0.02
39	A	90	86	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30553.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 29096.3 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 QCISD/6-31G*

A	B	C
0.30091	0.10037	0.08535

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.099	0.567	0.123
C2	-1.179	-0.251	-0.406
C3	-0.062	-0.907	0.363
C4	1.332	-0.519	-0.157
C5	1.648	0.967	0.024
H6	-2.886	1.013	-0.482
H7	-2.100	0.816	1.183
H8	-1.216	-0.471	-1.476
H9	-0.174	-2.001	0.300
H10	-0.145	-0.642	1.428
H11	2.087	-1.122	0.367
H12	1.408	-0.787	-1.222
H13	2.654	1.205	-0.345
H14	0.929	1.594	-0.517
H15	1.603	1.248	1.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3392	2.5256	3.6093	3.7695	1.0882	1.0897	2.1012	3.2135	2.6421	4.5204	3.9920	4.8180	3.2613	3.8847
C2	1.3392		1.5063	2.5373	3.1078	2.1255	2.1239	1.0939	2.1375	2.1406	3.4675	2.7647	4.1002	2.8039	3.4933
C3	2.5256	1.5063		1.5375	2.5595	3.5180	2.7919	2.2142	1.1013	1.1004	2.1598	2.1643	3.5124	2.8308	2.8169
C4	3.6093	2.5373	1.5375		1.5297	4.4994	3.9184	2.8692	2.1619	2.1698	1.0996	1.1006	2.1804	2.1809	2.1760
C5	3.7695	3.1078	2.5595	1.5297		4.5625	3.9257	3.5382	3.4935	2.7885	2.1621	2.1648	1.0972	1.0964	1.0984
H6	1.0882	2.1255	3.5180	4.4994	4.5625		1.8520	2.4463	4.1289	3.7279	5.4784	4.7144	5.5449	3.8598	4.7601
H7	1.0897	2.1239	2.7919	3.9184	3.9257	1.8520		3.0844	3.5246	2.4506	4.6851	4.5448	5.0079	3.5596	3.7286
H8	2.1012	1.0939	2.2142	2.8692	3.5382	2.4463	3.0844		2.5645	3.0995	3.8379	2.6543	4.3661	3.1288	4.1781
H9	3.2135	2.1375	1.1013	2.1619	3.4935	4.1289	3.5246	2.5645		1.7660	2.4272	2.5079	4.3234	3.8484	3.7851
H10	2.6421	2.1406	1.1004	2.1698	2.7885	3.7279	2.4506	3.0995	1.7660		2.5175	3.0741	3.7931	3.1524	2.5970
H11	4.5204	3.4675	2.1598	1.0996	2.1621	5.4784	4.6851	3.8379	2.4272	2.5175		1.7602	2.4988	3.0822	2.5228
H12	3.9920	2.7647	2.1643	1.1006	2.1648	4.7144	4.5448	2.6543	2.5079	3.0741	1.7602		2.5084	2.5293	3.0819
H13	4.8180	4.1002	3.5124	2.1804	1.0972	5.5449	5.0079	4.3661	4.3234	3.7931	2.4988	2.5084		1.7759	1.7747
H14	3.2613	2.8039	2.8308	2.1809	1.0964	3.8598	3.5596	3.1288	3.8484	3.1524	3.0822	2.5293	1.7759		1.7715
H15	3.8847	3.4933	2.8169	2.1760	1.0984	4.7601	3.7286	4.1781	3.7851	2.5970	2.5228	3.0819	1.7747	1.7715

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	125.040	C1	C2	H8	119.098
C2	C1	H6	121.893	C2	C1	H7	121.608
C2	C3	C4	112.942	C2	C3	H9	109.133
C2	C3	H10	109.424	C3	C2	H8	115.861
C3	C4	C5	113.123	C3	C4	H11	108.840
C3	C4	H12	109.125	C4	C3	H9	108.907
C4	C3	H10	109.568	C4	C5	H13	111.139
C4	C5	H14	111.233	C4	C5	H15	110.716
C5	C4	H11	109.553	C5	C4	H12	109.697
H6	C1	H7	116.498	H9	C3	H10	106.669
H11	C4	H12	106.268	H13	C5	H14	108.113
H13	C5	H15	107.858	H14	C5	H15	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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