CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-235.626203
Energy at 298.15K	-235.641192
Nuclear repulsion energy	252.849723

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3024	91.21
2	A'	3029	3013	87.20
3	A'	3025	3008	14.30
4	A'	2987	2971	38.76
5	A'	2972	2956	6.44
6	A'	2968	2952	17.09
7	A'	2953	2937	54.63
8	A'	2934	2918	4.17
9	A'	1549	1541	5.60
10	A'	1538	1529	10.44
11	A'	1529	1521	11.89
12	A'	1516	1507	0.35
13	A'	1428	1420	4.03
14	A'	1412	1405	5.65
15	A'	1379	1371	1.50
16	A'	1356	1349	1.40
17	A'	1307	1299	0.71
18	A'	1194	1187	0.09
19	A'	1149	1143	1.39
20	A'	1004	999	0.37
21	A'	977	971	2.31
22	A'	941	936	4.59
23	A'	823	818	3.29
24	A'	751	746	3.99
25	A'	425	423	0.27
26	A'	376	374	0.17
27	A'	228	227	0.05
28	A'	202	201	0.03
29	A'	89	89	0.00
30	A"	3043	3027	12.55
31	A"	3034	3017	21.44
32	A"	3025	3009	27.86
33	A"	2977	2961	4.04
34	A"	2970	2954	35.17
35	A"	2947	2931	0.90
36	A"	1540	1531	5.64
37	A"	1533	1524	0.20
38	A"	1526	1518	0.80
39	A"	1505	1497	0.01
40	A"	1424	1416	4.72
41	A"	1352	1344	0.57
42	A"	1318	1310	0.50
43	A"	1285	1278	2.17
44	A"	1162	1155	6.90
45	A"	1057	1051	3.00
46	A"	1020	1014	7.26
47	A"	966	960	4.23
48	A"	850	845	0.02
49	A"	779	775	0.33
50	A"	450	447	0.49
51	A"	313	311	0.05
52	A"	264	263	0.02
53	A"	212	211	0.06
54	A"	97	97	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40864.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 40639.9 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 BLYP/3-21G

A	B	C
0.21131	0.05999	0.05182

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.205	0.000
C2	-1.557	0.177	0.000
H3	0.338	1.260	0.000
C4	0.579	-0.484	1.280
C5	0.579	-0.484	-1.280
C6	0.257	0.265	2.605
C7	0.257	0.265	-2.605
H8	-1.911	-0.870	0.000
H9	-1.965	0.681	0.891
H10	-1.965	0.681	-0.891
H11	0.190	-1.518	1.332
H12	0.190	-1.518	-1.332
H13	1.677	-0.554	1.170
H14	1.677	-0.554	-1.170
H15	0.737	-0.238	3.462
H16	0.737	-0.238	-3.462
H17	0.632	1.303	2.562
H18	-0.828	0.298	2.795
H19	0.632	1.303	-2.562
H20	-0.828	0.298	-2.795

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5572	1.1082	1.5643	1.5643	2.6186	2.6186	2.1927	2.2096	2.2096	2.1863	2.1863	2.1814	2.1814	3.5669	3.5669	2.8577	2.9169	2.8577	2.9169
C2	1.5572		2.1829	2.5761	2.5761	3.1757	3.1757	1.1049	1.1021	1.1021	2.7749	2.7749	3.5162	3.5162	4.1734	4.1734	3.5525	2.8913	3.5525	2.8913
H3	1.1082	2.1829		2.1765	2.1765	2.7899	2.7899	3.0979	2.5363	2.5363	3.0849	3.0849	2.5404	2.5404	3.7930	3.7930	2.5787	3.1781	2.5787	3.1781
C4	1.5643	2.5761	2.1765		2.5597	1.5561	3.9697	2.8264	2.8251	3.5413	1.1064	2.8363	1.1061	2.6860	2.2014	4.7506	2.1995	2.2107	4.2369	4.3815
C5	1.5643	2.5761	2.1765	2.5597		3.9697	1.5561	2.8264	3.5413	2.8251	2.8363	1.1064	2.6860	1.1061	4.7506	2.2014	4.2369	4.3815	2.1995	2.2107
C6	2.6186	3.1757	2.7899	1.5561	3.9697		5.2105	3.5745	2.8373	4.1631	2.1924	4.3232	2.1790	4.1162	1.1033	6.1067	1.1039	1.1020	5.2833	5.5086
C7	2.6186	3.1757	2.7899	3.9697	1.5561	5.2105		3.5745	4.1631	2.8373	4.3232	2.1924	4.1162	2.1790	6.1067	1.1033	5.2833	5.5086	1.1039	1.1020
H8	2.1927	1.1049	3.0979	2.8264	2.8264	3.5745	3.5745		1.7895	1.7895	2.5713	2.5713	3.7879	3.7879	4.4042	4.4042	4.2130	3.2172	4.2130	3.2172
H9	2.2096	1.1021	2.5363	2.8251	3.5413	2.8373	4.1631	1.7895		1.7812	3.1111	3.7980	3.8564	4.3635	3.8415	5.2047	3.1499	2.2512	4.3643	3.8763
H10	2.2096	1.1021	2.5363	3.5413	2.8251	4.1631	2.8373	1.7895	1.7812		3.7980	3.1111	4.3635	3.8564	5.2047	3.8415	4.3643	3.8763	3.1499	2.2512
H11	2.1863	2.7749	3.0849	1.1064	2.8363	2.1924	4.3232	2.5713	3.1111	3.7980		2.6645	1.7798	3.0666	2.5443	4.9921	3.1089	2.5447	4.8287	4.6229
H12	2.1863	2.7749	3.0849	2.8363	1.1064	4.3232	2.1924	2.5713	3.7980	3.1111	2.6645		3.0666	1.7798	4.9921	2.5443	4.8287	4.6229	3.1089	2.5447
H13	2.1814	3.5162	2.5404	1.1061	2.6860	2.1790	4.1162	3.7879	3.8564	4.3635	1.7798	3.0666		2.3405	2.4971	4.7370	2.5450	3.1054	4.2974	4.7674
H14	2.1814	3.5162	2.5404	2.6860	1.1061	4.1162	2.1790	3.7879	4.3635	3.8564	3.0666	1.7798	2.3405		4.7370	2.4971	4.2974	4.7674	2.5450	3.1054
H15	3.5669	4.1734	3.7930	2.2014	4.7506	1.1033	6.1067	4.4042	3.8415	5.2047	2.5443	4.9921	2.4971	4.7370		6.9235	1.7874	1.7834	6.2182	6.4720
H16	3.5669	4.1734	3.7930	4.7506	2.2014	6.1067	1.1033	4.4042	5.2047	3.8415	4.9921	2.5443	4.7370	2.4971	6.9235		6.2182	6.4720	1.7874	1.7834
H17	2.8577	3.5525	2.5787	2.1995	4.2369	1.1039	5.2833	4.2130	3.1499	4.3643	3.1089	4.8287	2.5450	4.2974	1.7874	6.2182		1.7877	5.1232	5.6425
H18	2.9169	2.8913	3.1781	2.2107	4.3815	1.1020	5.5086	3.2172	2.2512	3.8763	2.5447	4.6229	3.1054	4.7674	1.7834	6.4720	1.7877		5.6425	5.5907
H19	2.8577	3.5525	2.5787	4.2369	2.1995	5.2833	1.1039	4.2130	4.3643	3.1499	4.8287	3.1089	4.2974	2.5450	6.2182	1.7874	5.1232	5.6425		1.7877
H20	2.9169	2.8913	3.1781	4.3815	2.2107	5.5086	1.1020	3.2172	3.8763	2.2512	4.6229	2.5447	4.7674	3.1054	6.4720	1.7834	5.6425	5.5907	1.7877

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	109.742	C1	C2	H9	111.228
C1	C2	H10	111.228	C1	C4	C6	114.102
C1	C4	H11	108.677	C1	C4	H13	108.320
C1	C5	C7	114.102	C1	C5	H12	108.677
C1	C5	H14	108.320	C2	C1	H3	108.795
C2	C1	C4	111.228	C2	C1	C5	111.228
H3	C1	C4	107.832	H3	C1	C5	107.832
C4	C1	C5	109.799	C4	C6	H15	110.585
C4	C6	H17	110.398	C4	C6	H18	111.394
C5	C7	H16	110.585	C5	C7	H19	110.398
C5	C7	H20	111.394	C6	C4	H11	109.701
C6	C4	H13	108.691	C7	C5	H12	109.701
C7	C5	H14	108.691	H8	C2	H9	108.361
H8	C2	H10	108.361	H9	C2	H10	107.823
H11	C4	H13	107.115	H12	C5	H14	107.115
H15	C6	H17	108.154	H15	C6	H18	107.930
H16	C7	H19	108.154	H16	C7	H20	107.930
H17	C6	H18	108.270	H19	C7	H20	108.270

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.191
2	C	-0.511
3	H	0.163
4	C	-0.323
5	C	-0.323
6	C	-0.525
7	C	-0.525
8	H	0.168
9	H	0.176
10	H	0.176
11	H	0.166
12	H	0.166
13	H	0.168
14	H	0.168
15	H	0.173
16	H	0.173
17	H	0.172
18	H	0.177
19	H	0.172
20	H	0.177

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

	x	y	z	Total
	0.024	0.009	0.000	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.912	0.001	0.000
y	0.001	-41.684	0.108
z	0.000	0.108	-41.540

Traceless
	x	y	z
x	-0.300	0.001	0.000
y	0.001	0.042	0.108
z	0.000	0.108	0.258

Polar
3z²-r²	0.516
x²-y²	-0.228
xy	0.001
xz	0.000
yz	0.108

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	243.825
(<r²>)^1/2	15.615

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: BLYP/3-21G

States and conformations

	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 C6H14 (Pentane, 3-methyl-)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)