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 B3LYP/3-21G*

	hartrees
Energy at 0K	-195.469981
Energy at 298.15K	-195.480221
Nuclear repulsion energy	169.229274

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3105	20.61
2	A	3151	3031	4.30
3	A	3138	3018	27.22
4	A	3114	2996	53.98
5	A	3111	2993	34.78
6	A	3087	2970	3.68
7	A	3069	2952	7.60
8	A	3048	2932	27.96
9	A	3045	2929	20.93
10	A	3026	2911	15.59
11	A	1718	1652	8.47
12	A	1572	1512	6.84
13	A	1567	1508	8.09
14	A	1556	1497	2.06
15	A	1540	1481	2.90
16	A	1508	1450	1.50
17	A	1461	1405	4.02
18	A	1394	1341	1.36
19	A	1372	1320	0.54
20	A	1360	1308	0.03
21	A	1342	1291	0.52
22	A	1309	1259	0.14
23	A	1223	1176	0.92
24	A	1134	1091	2.98
25	A	1071	1031	8.76
26	A	1047	1008	9.14
27	A	1026	987	0.60
28	A	968	931	48.80
29	A	948	912	0.85
30	A	910	875	5.04
31	A	895	861	5.65
32	A	769	740	4.17
33	A	650	625	10.53
34	A	449	432	1.20
35	A	387	372	0.18
36	A	254	244	0.05
37	A	239	230	0.16
38	A	105	101	0.01
39	A	92	89	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30441.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 29284.4 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 B3LYP/3-21G*

A	B	C
0.58972	0.07038	0.06957

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.467	-0.222	-0.321
C2	1.424	0.343	0.285
C3	0.073	-0.309	0.467
C4	-1.044	0.447	-0.302
C5	-2.430	-0.195	-0.085
H6	3.413	0.296	-0.442
H7	2.413	-1.232	-0.719
H8	1.510	1.359	0.671
H9	0.112	-1.349	0.119
H10	-0.190	-0.325	1.535
H11	-1.065	1.493	0.031
H12	-0.795	0.450	-1.370
H13	-3.206	0.348	-0.636
H14	-2.430	-1.236	-0.429
H15	-2.696	-0.188	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3318	2.5214	3.5740	4.9026	1.0853	1.0868	2.0973	2.6475	3.2424	3.9417	3.4914	5.7098	5.0016	5.3239
C2	1.3318		1.5112	2.5391	3.9093	2.1177	2.1137	1.0899	2.1478	2.1482	2.7534	2.7701	4.7208	4.2260	4.2119
C3	2.5214	1.5112		1.5526	2.5658	3.5135	2.7813	2.2107	1.0972	1.1000	2.1751	2.1687	3.5212	2.8157	2.8186
C4	3.5740	2.5391	1.5526		1.5433	4.4615	3.8662	2.8810	2.1769	2.1678	1.0978	1.0965	2.1898	2.1843	2.1849
C5	4.9026	3.9093	2.5658	1.5433		5.8744	4.9937	4.3025	2.7988	2.7673	2.1746	2.1778	1.0956	1.0963	1.0964
H6	1.0853	2.1177	3.5135	4.4615	5.8744		1.8467	2.4471	3.7305	4.1560	4.6588	4.3115	6.6217	6.0402	6.2904
H7	1.0868	2.1137	2.7813	3.8662	4.9937	1.8467		3.0758	2.4523	3.5609	4.4818	3.6808	5.8377	4.8519	5.4843
H8	2.0973	1.0899	2.2107	2.8810	4.3025	2.4471	3.0758		3.0969	2.5440	2.6563	3.2095	4.9969	4.8443	4.4920
H9	2.6475	2.1478	1.0972	2.1769	2.7988	3.7305	2.4523	3.0969		1.7728	3.0771	2.5054	3.8019	2.6026	3.1573
H10	3.2424	2.1482	1.1000	2.1678	2.7673	4.1560	3.5609	2.5440	1.7728		2.5163	3.0666	3.7762	3.1153	2.5705
H11	3.9417	2.7534	2.1751	1.0978	2.1746	4.6588	4.4818	2.6563	3.0771	2.5163		1.7670	2.5183	3.0862	2.5271
H12	3.4914	2.7701	2.1687	1.0965	2.1778	4.3115	3.6808	3.2095	2.5054	3.0666	1.7670		2.5224	2.5304	3.0885
H13	5.7098	4.7208	3.5212	2.1898	1.0956	6.6217	5.8377	4.9969	3.8019	3.7762	2.5183	2.5224		1.7758	1.7761
H14	5.0016	4.2260	2.8157	2.1843	1.0963	6.0402	4.8519	4.8443	2.6026	3.1153	3.0862	2.5304	1.7758		1.7754
H15	5.3239	4.2119	2.8186	2.1849	1.0964	6.2904	5.4843	4.4920	3.1573	2.5705	2.5271	3.0885	1.7761	1.7754

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	124.852	C1	C2	H8	119.681
C2	C1	H6	122.025	C2	C1	H7	121.512
C2	C3	C4	111.933	C2	C3	H9	109.838
C2	C3	H10	109.702	C3	C2	H8	115.453
C3	C4	C5	111.949	C3	C4	H11	109.100
C3	C4	H12	108.678	C4	C3	H9	109.271
C4	C3	H10	108.411	C4	C5	H13	111.028
C4	C5	H14	110.542	C4	C5	H15	110.584
C5	C4	H11	109.698	C5	C4	H12	110.023
H6	C1	H7	116.463	H9	C3	H10	107.575
H11	C4	H12	107.272	H13	C5	H14	108.222
H13	C5	H15	108.243	H14	C5	H15	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.146
3	C	-0.419
4	C	-0.370
5	C	-0.552
6	H	0.181
7	H	0.177
8	H	0.179
9	H	0.190
10	H	0.196
11	H	0.186
12	H	0.196
13	H	0.188
14	H	0.187
15	H	0.186

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.333	0.073	0.040	0.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.261	0.230	-0.704
y	0.230	-32.425	1.089
z	-0.704	1.089	-34.085

Traceless
	x	y	z
x	-0.006	0.230	-0.704
y	0.230	1.248	1.089
z	-0.704	1.089	-1.242

Polar
3z²-r²	-2.484
x²-y²	-0.836
xy	0.230
xz	-0.704
yz	1.089

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.751	-0.319	-1.017
y	-0.319	6.744	0.700
z	-1.017	0.700	5.808

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-195.470046
Energy at 298.15K	-195.480375
HF Energy	-195.470046
Nuclear repulsion energy	172.956045

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3105	19.48
2	A	3150	3031	4.39
3	A	3134	3015	25.66
4	A	3124	3005	31.57
5	A	3109	2991	39.45
6	A	3081	2964	19.15
7	A	3071	2954	18.06
8	A	3048	2932	17.98
9	A	3043	2927	25.25
10	A	3028	2913	21.60
11	A	1716	1651	6.96
12	A	1574	1514	4.58
13	A	1565	1506	9.33
14	A	1551	1492	2.21
15	A	1539	1481	6.81
16	A	1507	1450	2.16
17	A	1460	1405	7.42
18	A	1408	1355	2.43
19	A	1383	1331	1.25
20	A	1364	1312	0.67
21	A	1324	1274	0.55
22	A	1295	1246	1.90
23	A	1218	1172	0.77
24	A	1126	1083	4.66
25	A	1073	1032	6.81
26	A	1049	1009	8.15
27	A	1037	997	0.81
28	A	969	932	55.40
29	A	930	895	0.79
30	A	913	879	1.04
31	A	865	832	3.03
32	A	789	759	5.43
33	A	654	629	9.90
34	A	442	425	0.46
35	A	398	383	2.64
36	A	306	295	0.14
37	A	226	217	0.25
38	A	126	121	0.02
39	A	94	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30458.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 29301.4 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 B3LYP/3-21G*

A	B	C
0.29461	0.10166	0.08579

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.073	0.585	0.112
C2	-1.188	-0.273	-0.393
C3	-0.063	-0.917	0.384
C4	1.333	-0.522	-0.173
C5	1.633	0.979	0.020
H6	-2.859	1.024	-0.495
H7	-2.047	0.879	1.158
H8	-1.240	-0.545	-1.447
H9	-0.166	-2.011	0.331
H10	-0.128	-0.629	1.441
H11	2.100	-1.121	0.333
H12	1.376	-0.774	-1.241
H13	2.607	1.243	-0.406
H14	0.862	1.587	-0.463
H15	1.644	1.230	1.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3321	2.5246	3.5929	3.7281	1.0854	1.0867	2.0978	3.2285	2.6504	4.5142	3.9462	4.7545	3.1543	3.8973
C2	1.3321		1.5114	2.5426	3.1133	2.1179	2.1140	1.0902	2.1418	2.1476	3.4725	2.7464	4.0864	2.7687	3.5315
C3	2.5246	1.5114		1.5541	2.5693	3.5158	2.7864	2.2086	1.0997	1.0974	2.1733	2.1750	3.5239	2.8008	2.8322
C4	3.5929	2.5426	1.5541		1.5420	4.4798	3.8937	2.8716	2.1725	2.1796	1.0972	1.0981	2.1887	2.1800	2.1807
C5	3.7281	3.1133	2.5693	1.5420		4.5220	3.8533	3.5679	3.5028	2.7750	2.1732	2.1745	1.0956	1.0947	1.0966
H6	1.0854	2.1179	3.5158	4.4798	4.5220		1.8468	2.4472	4.1403	3.7334	5.4665	4.6610	5.4716	3.7640	4.7781
H7	1.0867	2.1140	2.7864	3.8937	3.8533	1.8468		3.0763	3.5459	2.4573	4.6779	4.4949	4.9234	3.4048	3.7091
H8	2.0978	1.0902	2.2086	2.8716	3.5679	2.4472	3.0763		2.5422	3.0959	3.8289	2.6341	4.3686	3.1518	4.2306
H9	3.2285	2.1418	1.0997	2.1725	3.5028	4.1403	3.5459	2.5422		1.7730	2.4353	2.5256	4.3383	3.8252	3.7889
H10	2.6504	2.1476	1.0974	2.1796	2.7750	3.7334	2.4573	3.0959	1.7730		2.5366	3.0780	3.7936	3.0845	2.5925
H11	4.5142	3.4725	2.1733	1.0972	2.1732	5.4665	4.6779	3.8289	2.4353	2.5366		1.7673	2.5275	3.0820	2.5108
H12	3.9462	2.7464	2.1750	1.0981	2.1745	4.6610	4.4949	2.6341	2.5256	3.0780	1.7673		2.5064	2.5384	3.0841
H13	4.7545	4.0864	3.5239	2.1887	1.0956	5.4716	4.9234	4.3686	4.3383	3.7936	2.5275	2.5064		1.7796	1.7767
H14	3.1543	2.7687	2.8008	2.1800	1.0947	3.7640	3.4048	3.1518	3.8252	3.0845	3.0820	2.5384	1.7796		1.7732
H15	3.8973	3.5315	2.8322	2.1807	1.0966	4.7781	3.7091	4.2306	3.7889	2.5925	2.5108	3.0841	1.7767	1.7732

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	125.089	C1	C2	H8	119.671
C2	C1	H6	122.008	C2	C1	H7	121.522
C2	C3	C4	112.072	C2	C3	H9	109.210
C2	C3	H10	109.791	C3	C2	H8	115.236
C3	C4	C5	112.167	C3	C4	H11	108.889
C3	C4	H12	108.967	C4	C3	H9	108.690
C4	C3	H10	109.362	C4	C5	H13	111.031
C4	C5	H14	110.394	C4	C5	H15	110.336
C5	C4	H11	109.707	C5	C4	H12	109.758
H6	C1	H7	116.470	H9	C3	H10	107.605
H11	C4	H12	107.221	H13	C5	H14	108.681
H13	C5	H15	108.280	H14	C5	H15	108.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.143
3	C	-0.421
4	C	-0.375
5	C	-0.549
6	H	0.181
7	H	0.178
8	H	0.179
9	H	0.198
10	H	0.190
11	H	0.188
12	H	0.185
13	H	0.183
14	H	0.200
15	H	0.182

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.210	-0.169	-0.051	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.723	-1.298	0.422
y	-1.298	-33.735	0.528
z	0.422	0.528	-32.115

Traceless
	x	y	z
x	-0.798	-1.298	0.422
y	-1.298	-0.816	0.528
z	0.422	0.528	1.614

Polar
3z²-r²	3.228
x²-y²	0.013
xy	-1.298
xz	0.422
yz	0.528

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.406	-1.460	-0.126
y	-1.460	6.824	0.516
z	-0.126	0.516	6.752

<r²> (average value of r²) Å²

<r²>	152.228
(<r²>)^1/2	12.338

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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