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 HF/CEP-31G*

	hartrees
Energy at 0K	-33.232237
Energy at 298.15K	-33.242650
Nuclear repulsion energy	95.795878

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3060	46.25
2	A	3342	3001	17.98
3	A	3323	2984	43.80
4	A	3283	2948	170.68
5	A	3275	2941	91.37
6	A	3263	2930	3.08
7	A	3245	2914	5.30
8	A	3219	2891	24.37
9	A	3211	2884	108.13
10	A	3205	2878	28.51
11	A	1861	1671	11.81
12	A	1636	1469	4.45
13	A	1625	1459	5.27
14	A	1621	1455	0.54
15	A	1614	1450	4.39
16	A	1572	1412	1.52
17	A	1551	1393	0.26
18	A	1515	1360	0.36
19	A	1436	1290	0.52
20	A	1425	1280	1.68
21	A	1400	1257	9.48
22	A	1368	1229	0.19
23	A	1287	1156	0.45
24	A	1204	1082	1.64
25	A	1133	1017	16.91
26	A	1120	1006	4.86
27	A	1093	982	1.56
28	A	1048	941	63.43
29	A	1011	908	0.34
30	A	949	853	4.53
31	A	924	830	0.52
32	A	785	705	1.27
33	A	691	621	13.16
34	A	458	411	1.42
35	A	403	362	0.31
36	A	263	236	0.03
37	A	245	220	0.13
38	A	108	97	0.04
39	A	96	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 32108.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 28833.1 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 HF/CEP-31G*

A	B	C
0.60051	0.06981	0.06884

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.488	-0.226	-0.310
C2	1.424	0.351	0.279
C3	0.068	-0.310	0.444
C4	-1.055	0.446	-0.299
C5	-2.437	-0.196	-0.075
H6	3.432	0.300	-0.405
H7	2.445	-1.233	-0.707
H8	1.520	1.363	0.658
H9	0.119	-1.341	0.091
H10	-0.181	-0.348	1.509
H11	-1.076	1.486	0.036
H12	-0.827	0.466	-1.368
H13	-3.216	0.348	-0.613
H14	-2.449	-1.232	-0.424
H15	-2.701	-0.199	0.986

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3465	2.5359	3.6063	4.9310	1.0837	1.0833	2.0970	2.6495	3.2321	3.9687	3.5479	5.7412	5.0405	5.3483
C2	1.3465		1.5169	2.5472	3.9155	2.1216	2.1268	1.0847	2.1454	2.1390	2.7557	2.7912	4.7249	4.2429	4.2206
C3	2.5359	1.5169		1.5443	2.5611	3.5216	2.7968	2.2255	1.0912	1.0944	2.1677	2.1643	3.5123	2.8182	2.8237
C4	3.6063	2.5472	1.5443		1.5404	4.4900	3.9026	2.8967	2.1732	2.1594	1.0933	1.0924	2.1860	2.1850	2.1854
C5	4.9310	3.9155	2.5611	1.5404		5.8986	5.0303	4.3163	2.8053	2.7606	2.1670	2.1685	1.0918	1.0928	1.0930
H6	1.0837	2.1216	3.5216	4.4900	5.8986		1.8475	2.4314	3.7299	4.1388	4.6813	4.3689	6.6510	6.0770	6.3075
H7	1.0833	2.1268	2.7968	3.9026	5.0303	1.8475		3.0748	2.4614	3.5475	4.5094	3.7450	5.8780	4.9022	5.5142
H8	2.0970	1.0847	2.2255	2.8967	4.3163	2.4314	3.0748		3.0982	2.5585	2.6723	3.2276	5.0081	4.8645	4.5128
H9	2.6495	2.1454	1.0912	2.1732	2.8053	3.7299	2.4614	3.0982		1.7566	3.0694	2.5074	3.8037	2.6215	3.1707
H10	3.2321	2.1390	1.0944	2.1594	2.7606	4.1388	3.5475	2.5585	1.7566		2.5162	3.0582	3.7678	3.1084	2.5777
H11	3.9687	2.7557	2.1677	1.0933	2.1670	4.6813	4.5094	2.6723	3.0694	2.5162		1.7530	2.5097	3.0798	2.5262
H12	3.5479	2.7912	2.1643	1.0924	2.1685	4.3689	3.7450	3.2276	2.5074	3.0582	1.7530		2.5085	2.5309	3.0809
H13	5.7412	4.7249	3.5123	2.1860	1.0918	6.6510	5.8780	5.0081	3.8037	3.7678	2.5097	2.5085		1.7658	1.7663
H14	5.0405	4.2429	2.8182	2.1850	1.0928	6.0770	4.9022	4.8645	2.6215	3.1084	3.0798	2.5309	1.7658		1.7655
H15	5.3483	4.2206	2.8237	2.1854	1.0930	6.3075	5.5142	4.5128	3.1707	2.5777	2.5262	3.0809	1.7663	1.7655

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	124.552	C1	C2	H8	118.813
C2	C1	H6	121.238	C2	C1	H7	121.786
C2	C3	C4	112.622	C2	C3	H9	109.609
C2	C3	H10	108.921	C3	C2	H8	116.631
C3	C4	C5	112.248	C3	C4	H11	109.352
C3	C4	H12	109.134	C4	C3	H9	109.896
C4	C3	H10	108.643	C4	C5	H13	111.149
C4	C5	H14	111.013	C4	C5	H15	111.032
C5	C4	H11	109.567	C5	C4	H12	109.730
H6	C1	H7	116.976	H9	C3	H10	106.979
H11	C4	H12	106.651	H13	C5	H14	107.863
H13	C5	H15	107.888	H14	C5	H15	107.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	C	-0.027
3	C	-0.267
4	C	-0.154
5	C	-0.302
6	H	0.164
7	H	0.209
8	H	0.241
9	H	0.123
10	H	0.075
11	H	0.083
12	H	0.087
13	H	0.137
14	H	0.092
15	H	0.088

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

	x	y	z	Total
	-0.397	0.086	0.059	0.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.215	0.102	-0.781
y	0.102	-32.372	1.458
z	-0.781	1.458	-34.315

Traceless
	x	y	z
x	-0.871	0.102	-0.781
y	0.102	1.893	1.458
z	-0.781	1.458	-1.022

Polar
3z²-r²	-2.043
x²-y²	-1.843
xy	0.102
xz	-0.781
yz	1.458

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

	x	y	z
x	10.225	-0.620	-1.024
y	-0.620	6.755	0.532
z	-1.024	0.532	6.298

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-33.231598
Energy at 298.15K	-33.242073
HF Energy	-33.231598
Nuclear repulsion energy	97.429366

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3059	45.53
2	A	3340	2999	13.89
3	A	3321	2982	44.12
4	A	3290	2954	101.50
5	A	3273	2939	119.80
6	A	3261	2929	28.11
7	A	3244	2913	44.20
8	A	3219	2891	32.14
9	A	3210	2882	93.25
10	A	3202	2875	30.52
11	A	1861	1671	9.77
12	A	1634	1467	0.84
13	A	1625	1460	9.09
14	A	1619	1454	1.11
15	A	1612	1448	5.09
16	A	1571	1411	1.58
17	A	1553	1395	2.65
18	A	1498	1346	2.10
19	A	1476	1326	7.82
20	A	1421	1276	1.10
21	A	1394	1252	1.00
22	A	1362	1223	1.66
23	A	1287	1155	0.80
24	A	1188	1067	7.15
25	A	1147	1030	4.24
26	A	1129	1013	14.45
27	A	1081	970	1.23
28	A	1046	940	65.02
29	A	992	891	0.26
30	A	943	847	0.31
31	A	917	823	2.84
32	A	816	732	2.03
33	A	686	616	12.14
34	A	458	412	0.51
35	A	408	366	1.15
36	A	314	282	0.22
37	A	232	208	0.07
38	A	117	105	0.03
39	A	94	85	0.06

Unscaled Zero Point Vibrational Energy (zpe) 32123.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 28846.5 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 HF/CEP-31G*

A	B	C
0.30579	0.09674	0.08317

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.140	0.566	0.123
C2	-1.197	-0.234	-0.410
C3	-0.073	-0.888	0.371
C4	1.333	-0.531	-0.163
C5	1.707	0.952	0.027
H6	-2.925	0.995	-0.489
H7	-2.152	0.809	1.179
H8	-1.230	-0.444	-1.474
H9	-0.197	-1.973	0.310
H10	-0.152	-0.616	1.425
H11	2.068	-1.156	0.351
H12	1.391	-0.791	-1.223
H13	2.717	1.146	-0.342
H14	1.019	1.608	-0.508
H15	1.677	1.228	1.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3463	2.5394	3.6532	3.8678	1.0838	1.0833	2.0973	3.2025	2.6542	4.5519	4.0154	4.9134	3.3861	3.9915
C2	1.3463		1.5178	2.5598	3.1675	2.1214	2.1266	1.0850	2.1318	2.1467	3.4770	2.7699	4.1509	2.8838	3.5542
C3	2.5394	1.5178		1.5453	2.5825	3.5242	2.8022	2.2234	1.0938	1.0912	2.1570	2.1666	3.5252	2.8627	2.8363
C4	3.6532	2.5598	1.5453		1.5405	4.5350	3.9670	2.8807	2.1546	2.1757	1.0925	1.0933	2.1818	2.1894	2.1829
C5	3.8678	3.1675	2.5825	1.5405		4.6613	4.0300	3.5817	3.5009	2.8054	2.1623	2.1673	1.0922	1.0910	1.0934
H6	1.0838	2.1214	3.5242	4.5350	4.6613		1.8474	2.4319	4.1095	3.7347	5.5006	4.7287	5.6459	3.9921	4.8693
H7	1.0833	2.1266	2.8022	3.9670	4.0300	1.8474		3.0752	3.5088	2.4677	4.7273	4.5695	5.1118	3.6798	3.8530
H8	2.0973	1.0850	2.2234	2.8807	3.5817	2.4319	3.0752		2.5672	3.0983	3.8357	2.6564	4.4033	3.1946	4.2181
H9	3.2025	2.1318	1.0938	2.1546	3.5009	4.1095	3.5088	2.5672		1.7566	2.4074	2.5037	4.3177	3.8692	3.7885
H10	2.6542	2.1467	1.0912	2.1757	2.8054	3.7347	2.4677	3.0983	1.7566		2.5244	3.0700	3.8026	3.1712	2.6195
H11	4.5519	3.4770	2.1570	1.0925	2.1623	5.5006	4.7273	3.8357	2.4074	2.5244		1.7510	2.4903	3.0783	2.5242
H12	4.0154	2.7699	2.1666	1.0933	2.1673	4.7287	4.5695	2.6564	2.5037	3.0700	1.7510		2.5071	2.5310	3.0787
H13	4.9134	4.1509	3.5252	2.1818	1.0922	5.6459	5.1118	4.4033	4.3177	3.8026	2.4903	2.5071		1.7669	1.7669
H14	3.3861	2.8838	2.8627	2.1894	1.0910	3.9921	3.6798	3.1946	3.8692	3.1712	3.0783	2.5310	1.7669		1.7640
H15	3.9915	3.5542	2.8363	2.1829	1.0934	4.8693	3.8530	4.2181	3.7885	2.6195	2.5242	3.0787	1.7669	1.7640

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	124.799	C1	C2	H8	118.838
C2	C1	H6	121.243	C2	C1	H7	121.788
C2	C3	C4	113.370	C2	C3	H9	108.333
C2	C3	H10	109.647	C3	C2	H8	116.362
C3	C4	C5	113.627	C3	C4	H11	108.496
C3	C4	H12	109.189	C4	C3	H9	108.237
C4	C3	H10	110.021	C4	C5	H13	110.782
C4	C5	H14	111.459	C4	C5	H15	110.802
C5	C4	H11	109.234	C5	C4	H12	109.574
H6	C1	H7	116.969	H9	C3	H10	107.012
H11	C4	H12	106.468	H13	C5	H14	108.054
H13	C5	H15	107.881	H14	C5	H15	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.075
3	C	-0.201
4	C	-0.152
5	C	-0.395
6	H	0.163
7	H	0.205
8	H	0.248
9	H	0.101
10	H	0.125
11	H	0.114
12	H	0.088
13	H	0.129
14	H	0.117
15	H	0.097

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

	x	y	z	Total
	0.351	-0.226	-0.030	0.418
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.297	-1.554	0.375
y	-1.554	-34.403	0.532
z	0.375	0.532	-31.816

Traceless
	x	y	z
x	-1.187	-1.554	0.375
y	-1.554	-1.346	0.532
z	0.375	0.532	2.534

Polar
3z²-r²	5.068
x²-y²	0.106
xy	-1.554
xz	0.375
yz	0.532

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

	x	y	z
x	8.991	-1.362	-0.519
y	-1.362	7.331	0.518
z	-0.519	0.518	6.698

<r²> (average value of r²) Å²

<r²>	129.347
(<r²>)^1/2	11.373

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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