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 B3PW91/6-311G*

	hartrees
Energy at 0K	-196.500028
Energy at 298.15K	-196.510207
Nuclear repulsion energy	169.947756

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3096	24.74
2	A	3134	3017	6.43
3	A	3122	3006	40.12
4	A	3107	2991	43.59
5	A	3103	2987	65.38
6	A	3072	2958	17.73
7	A	3053	2939	8.82
8	A	3032	2919	45.89
9	A	3030	2917	27.38
10	A	3009	2897	20.38
11	A	1722	1658	13.39
12	A	1518	1462	9.65
13	A	1512	1456	9.39
14	A	1503	1447	1.47
15	A	1489	1433	3.63
16	A	1457	1403	1.76
17	A	1418	1365	4.02
18	A	1387	1335	0.65
19	A	1341	1291	0.56
20	A	1327	1278	0.21
21	A	1299	1251	1.48
22	A	1275	1228	0.16
23	A	1201	1156	0.45
24	A	1120	1078	1.14
25	A	1066	1026	2.87
26	A	1040	1002	7.69
27	A	1027	989	11.49
28	A	962	926	0.80
29	A	931	896	45.66
30	A	895	861	8.36
31	A	878	845	1.20
32	A	747	719	3.10
33	A	644	620	11.54
34	A	436	419	1.23
35	A	384	370	0.23
36	A	250	241	0.02
37	A	230	222	0.10
38	A	105	101	0.04
39	A	98	94	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30070.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 28948.9 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 B3PW91/6-311G*

A	B	C
0.61111	0.07068	0.06960

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.475	-0.217	-0.303
C2	1.413	0.340	0.269
C3	0.073	-0.310	0.434
C4	-1.052	0.447	-0.281
C5	-2.420	-0.196	-0.080
H6	3.418	0.313	-0.398
H7	2.445	-1.230	-0.698
H8	1.495	1.360	0.649
H9	0.115	-1.343	0.067
H10	-0.170	-0.371	1.504
H11	-1.077	1.483	0.078
H12	-0.819	0.503	-1.351
H13	-3.205	0.360	-0.602
H14	-2.437	-1.223	-0.460
H15	-2.692	-0.234	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3293	2.5141	3.5892	4.9004	1.0862	1.0879	2.0871	2.6404	3.2072	3.9563	3.5311	5.7166	5.0164	5.3234
C2	1.3293		1.4982	2.5279	3.8862	2.1139	2.1139	1.0914	2.1347	2.1297	2.7461	2.7629	4.6987	4.2186	4.2046
C3	2.5141	1.4982		1.5333	2.5485	3.5029	2.7843	2.2040	1.0966	1.0996	2.1601	2.1548	3.5022	2.8167	2.8190
C4	3.5892	2.5279	1.5333		1.5251	4.4742	3.9008	2.8611	2.1653	2.1532	1.0973	1.0962	2.1778	2.1769	2.1774
C5	4.9004	3.8862	2.5485	1.5251		5.8695	5.0120	4.2758	2.7870	2.7582	2.1568	2.1603	1.0939	1.0949	1.0950
H6	1.0862	2.1139	3.5029	4.4742	5.8695		1.8492	2.4277	3.7238	4.1184	4.6695	4.3478	6.6263	6.0539	6.2871
H7	1.0879	2.1139	2.7843	3.9008	5.0120	1.8492		3.0707	2.4544	3.5251	4.5132	3.7530	5.8697	4.8876	5.4944
H8	2.0871	1.0914	2.2040	2.8611	4.2758	2.4277	3.0707		3.0900	2.5495	2.6369	3.1762	4.9645	4.8335	4.4917
H9	2.6404	2.1347	1.0966	2.1653	2.7870	3.7238	2.4544	3.0900		1.7582	3.0676	2.5087	3.7910	2.6093	3.1530
H10	3.2072	2.1297	1.0996	2.1532	2.7582	4.1184	3.5251	2.5495	1.7582		2.5092	3.0560	3.7657	3.1188	2.5793
H11	3.9563	2.7461	2.1601	1.0973	2.1568	4.6695	4.5132	2.6369	3.0676	2.5092		1.7520	2.5001	3.0766	2.5238
H12	3.5311	2.7629	2.1548	1.0962	2.1603	4.3478	3.7530	3.1762	2.5087	3.0560	1.7520		2.5041	2.5279	3.0791
H13	5.7166	4.6987	3.5022	2.1778	1.0939	6.6263	5.8697	4.9645	3.7910	3.7657	2.5001	2.5041		1.7654	1.7658
H14	5.0164	4.2186	2.8167	2.1769	1.0949	6.0539	4.8876	4.8335	2.6093	3.1188	3.0766	2.5279	1.7654		1.7654
H15	5.3234	4.2046	2.8190	2.1774	1.0950	6.2871	5.4944	4.4917	3.1530	2.5793	2.5238	3.0791	1.7658	1.7654

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	125.426	C1	C2	H8	118.795
C2	C1	H6	121.804	C2	C1	H7	121.654
C2	C3	C4	112.991	C2	C3	H9	109.737
C2	C3	H10	109.173	C3	C2	H8	115.775
C3	C4	C5	112.878	C3	C4	H11	109.284
C3	C4	H12	108.933	C4	C3	H9	109.730
C4	C3	H10	108.612	C4	C5	H13	111.448
C4	C5	H14	111.318	C4	C5	H15	111.350
C5	C4	H11	109.584	C5	C4	H12	109.917
H6	C1	H7	116.542	H9	C3	H10	106.374
H11	C4	H12	106.011	H13	C5	H14	107.519
H13	C5	H15	107.550	H14	C5	H15	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.157
3	C	-0.469
4	C	-0.433
5	C	-0.652
6	H	0.213
7	H	0.207
8	H	0.196
9	H	0.219
10	H	0.224
11	H	0.214
12	H	0.224
13	H	0.223
14	H	0.218
15	H	0.217

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

	x	y	z	Total
	-0.355	0.082	0.063	0.370
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.730	0.137	-0.632
y	0.137	-32.544	1.219
z	-0.632	1.219	-34.277

Traceless
	x	y	z
x	-0.319	0.137	-0.632
y	0.137	1.459	1.219
z	-0.632	1.219	-1.140

Polar
3z²-r²	-2.280
x²-y²	-1.185
xy	0.137
xz	-0.632
yz	1.219

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

	x	y	z
x	10.999	-0.371	-0.890
y	-0.371	7.678	0.501
z	-0.890	0.501	6.889

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-196.499616
Energy at 298.15K	-196.509862
HF Energy	-196.499616
Nuclear repulsion energy	173.277101

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3098	23.53
2	A	3135	3018	6.37
3	A	3120	3004	39.57
4	A	3114	2998	43.04
5	A	3103	2987	47.02
6	A	3066	2952	32.40
7	A	3057	2943	26.49
8	A	3035	2922	24.71
9	A	3027	2914	35.89
10	A	3015	2902	27.52
11	A	1722	1657	10.99
12	A	1519	1462	5.19
13	A	1512	1456	12.42
14	A	1500	1444	0.92
15	A	1489	1433	8.43
16	A	1457	1403	2.09
17	A	1423	1370	8.01
18	A	1380	1328	1.73
19	A	1362	1311	0.77
20	A	1328	1279	0.97
21	A	1295	1247	0.32
22	A	1267	1220	1.68
23	A	1196	1152	0.36
24	A	1103	1061	3.33
25	A	1082	1041	4.75
26	A	1032	994	13.58
27	A	1019	981	2.46
28	A	941	906	2.41
29	A	930	895	48.57
30	A	888	855	0.30
31	A	870	838	3.50
32	A	773	745	4.48
33	A	643	619	10.92
34	A	435	419	0.48
35	A	388	373	1.74
36	A	298	287	0.24
37	A	221	213	0.07
38	A	122	118	0.03
39	A	91	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30086.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 28964.5 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 B3PW91/6-311G*

A	B	C
0.30638	0.09939	0.08494

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.107	0.568	0.118
C2	-1.186	-0.242	-0.396
C3	-0.071	-0.892	0.364
C4	1.324	-0.521	-0.160
C5	1.675	0.951	0.024
H6	-2.893	1.001	-0.494
H7	-2.115	0.825	1.174
H8	-1.223	-0.466	-1.464
H9	-0.188	-1.983	0.301
H10	-0.148	-0.634	1.427
H11	2.068	-1.143	0.352
H12	1.392	-0.787	-1.223
H13	2.673	1.174	-0.364
H14	0.962	1.600	-0.493
H15	1.662	1.231	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3295	2.5173	3.6106	3.8021	1.0861	1.0877	2.0864	3.1970	2.6449	4.5177	3.9843	4.8421	3.2953	3.9468
C2	1.3295		1.4982	2.5372	3.1280	2.1136	2.1139	1.0917	2.1242	2.1347	3.4584	2.7617	4.1108	2.8319	3.5314
C3	2.5173	1.4982		1.5360	2.5609	3.5047	2.7896	2.2025	1.0987	1.0969	2.1533	2.1607	3.5107	2.8305	2.8331
C4	3.6106	2.5372	1.5360		1.5241	4.4958	3.9269	2.8624	2.1528	2.1684	1.0964	1.0977	2.1753	2.1773	2.1744
C5	3.8021	3.1280	2.5609	1.5241		4.5967	3.9621	3.5523	3.4856	2.7937	2.1559	2.1577	1.0940	1.0935	1.0952
H6	1.0861	2.1136	3.5047	4.4958	4.5967		1.8493	2.4256	4.1052	3.7279	5.4699	4.6998	5.5696	3.9011	4.8253
H7	1.0877	2.1139	2.7896	3.9269	3.9621	1.8493		3.0701	3.5157	2.4616	4.6949	4.5434	5.0407	3.5845	3.7996
H8	2.0864	1.0917	2.2025	2.8624	3.5523	2.4256	3.0701		2.5466	3.0894	3.8191	2.6455	4.3678	3.1605	4.2061
H9	3.1970	2.1242	1.0987	2.1528	3.4856	4.1052	3.5157	2.5466		1.7577	2.4069	2.4988	4.3111	3.8454	3.7895
H10	2.6449	2.1347	1.0969	2.1684	2.7937	3.7279	2.4616	3.0894	1.7577		2.5151	3.0691	3.7995	3.1483	2.6220
H11	4.5177	3.4584	2.1533	1.0964	2.1559	5.4699	4.6949	3.8191	2.4069	2.5151		1.7504	2.4995	3.0760	2.5170
H12	3.9843	2.7617	2.1607	1.0977	2.1577	4.6998	4.5434	2.6455	2.4988	3.0691	1.7504		2.4948	2.5332	3.0760
H13	4.8421	4.1108	3.5107	2.1753	1.0940	5.5696	5.0407	4.3678	4.3111	3.7995	2.4995	2.4948		1.7676	1.7657
H14	3.2953	2.8319	2.8305	2.1773	1.0935	3.9011	3.5845	3.1605	3.8454	3.1483	3.0760	2.5332	1.7676		1.7630
H15	3.9468	3.5314	2.8331	2.1744	1.0952	4.8253	3.7996	4.2061	3.7895	2.6220	2.5170	3.0760	1.7657	1.7630

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	125.692	C1	C2	H8	118.687
C2	C1	H6	121.767	C2	C1	H7	121.652
C2	C3	C4	113.475	C2	C3	H9	108.791
C2	C3	H10	109.724	C3	C2	H8	115.621
C3	C4	C5	113.624	C3	C4	H11	108.618
C3	C4	H12	109.123	C4	C3	H9	108.452
C4	C3	H10	109.765	C4	C5	H13	111.316
C4	C5	H14	111.504	C4	C5	H15	111.170
C5	C4	H11	109.633	C5	C4	H12	109.702
H6	C1	H7	116.580	H9	C3	H10	106.374
H11	C4	H12	105.843	H13	C5	H14	107.811
H13	C5	H15	107.526	H14	C5	H15	107.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.436
2	C	-0.167
3	C	-0.469
4	C	-0.442
5	C	-0.643
6	H	0.213
7	H	0.208
8	H	0.195
9	H	0.230
10	H	0.218
11	H	0.218
12	H	0.213
13	H	0.220
14	H	0.231
15	H	0.213

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

	x	y	z	Total
	0.281	-0.223	-0.041	0.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.959	-1.376	0.394
y	-1.376	-34.153	0.448
z	0.394	0.448	-32.089

Traceless
	x	y	z
x	-0.838	-1.376	0.394
y	-1.376	-1.129	0.448
z	0.394	0.448	1.967

Polar
3z²-r²	3.935
x²-y²	0.194
xy	-1.376
xz	0.394
yz	0.448

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

	x	y	z
x	9.735	-1.275	-0.282
y	-1.275	7.922	0.426
z	-0.282	0.426	7.629

<r²> (average value of r²) Å²

<r²>	153.523
(<r²>)^1/2	12.390

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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