CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at G3B3

	hartrees
Energy at 0K	-197.541882
Energy at 298.15K	-197.533731
HF Energy	-197.771116
Nuclear repulsion energy	191.621205

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2996	38.01
2	A	3112	2989	71.38
3	A	3108	2984	30.52
4	A	3107	2983	69.36
5	A	3102	2979	43.55
6	A	3097	2974	5.45
7	A	3052	2931	25.58
8	A	3044	2923	19.65
9	A	3040	2920	36.98
10	A	3035	2914	30.47
11	A	3019	2899	32.53
12	A	3001	2882	12.12
13	A	1543	1482	3.97
14	A	1538	1477	7.08
15	A	1535	1474	2.20
16	A	1530	1469	9.91
17	A	1526	1466	1.21
18	A	1519	1459	0.21
19	A	1512	1452	0.22
20	A	1449	1392	3.35
21	A	1440	1383	2.57
22	A	1430	1373	3.96
23	A	1405	1349	0.10
24	A	1387	1332	3.19
25	A	1343	1290	4.76
26	A	1313	1260	1.68
27	A	1218	1170	0.19
28	A	1207	1159	1.79
29	A	1181	1134	2.55
30	A	1055	1013	0.22
31	A	1035	994	2.41
32	A	996	956	3.85
33	A	975	936	0.14
34	A	940	903	0.95
35	A	922	885	0.47
36	A	805	773	0.65
37	A	769	739	1.88
38	A	456	438	0.23
39	A	415	399	0.19
40	A	368	353	0.00
41	A	265	255	0.01
42	A	260	250	0.01
43	A	226	217	0.02
44	A	216	207	0.04
45	A	95	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35354.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33951.2 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/6-31G*

A	B	C
0.24202	0.11081	0.08471

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.944	-0.592	0.309
H2	-2.222	-0.028	-1.206
H3	-2.191	1.003	0.232
C4	-2.102	-0.032	-0.115
H5	-0.775	-1.724	0.007
H6	-0.668	-0.644	1.388
C7	-0.765	-0.663	0.292
H8	0.347	-0.003	-1.423
C9	0.482	-0.003	-0.330
H10	-0.190	2.083	-0.159
H11	1.560	1.896	-0.328
H12	0.776	1.513	1.213
C13	0.663	1.455	0.122
H14	2.631	-0.388	-0.481
H15	1.646	-1.857	-0.367
H16	1.922	-0.860	1.071
C17	1.741	-0.824	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7696	1.7657	1.0961	2.4655	2.5191	2.1799	3.7653	3.5344	3.8678	5.1845	4.3692	4.1509	5.6341	4.8085	4.9323	4.7014
H2	1.7696		1.7698	1.0974	2.5381	3.0852	2.1832	2.5789	2.8427	3.1117	4.3329	4.1490	3.5045	4.9198	4.3599	4.8006	4.2147
H3	1.7657	1.7698		1.0956	3.0818	2.5237	2.1938	3.1935	2.9113	2.3076	3.8964	3.1667	2.8914	5.0692	4.8231	4.5925	4.3427
C4	1.0961	1.0974	1.0956		2.1542	2.1651	1.5330	2.7772	2.5933	2.8517	4.1440	3.5264	3.1479	4.7604	4.1762	4.2757	3.9251
H5	2.4655	2.5381	3.0818	2.1542		1.7561	1.0991	2.5029	2.1577	3.8553	4.3206	3.7869	3.4904	3.6907	2.4527	3.0249	2.6719
H6	2.5191	3.0852	2.5237	2.1651	1.7561		1.1005	3.0564	2.1642	3.1714	3.7897	2.6024	2.7890	3.8003	3.1469	2.6181	2.7918
C7	2.1799	2.1832	2.1938	1.5330	1.0991	1.1005		2.1476	1.5418	2.8411	3.5124	2.8212	2.5593	3.4937	2.7699	2.8046	2.5295
H8	3.7653	2.5789	3.1935	2.7772	2.5029	3.0564	2.1476		1.1016	2.4976	2.5051	3.0708	2.1472	2.4996	2.4972	3.0709	2.1462
C9	3.5344	2.8427	2.9113	2.5933	2.1577	2.1642	1.5418	1.1016		2.1978	2.1833	2.1826	1.5363	2.1881	2.1892	2.1835	1.5360
H10	3.8678	3.1117	2.3076	2.8517	3.8553	3.1714	2.8411	2.4976	2.1978		1.7674	1.7716	1.0953	3.7631	4.3511	3.8246	3.4922
H11	5.1845	4.3329	3.8964	4.1440	4.3206	3.7897	3.5124	2.5051	2.1833	1.7674		1.7705	1.0966	2.5270	3.7540	3.1116	2.7440
H12	4.3692	4.1490	3.1667	3.5264	3.7869	2.6024	2.8212	3.0708	2.1826	1.7716	1.7705		1.0983	3.1499	3.8220	2.6386	2.8089
C13	4.1509	3.5045	2.8914	3.1479	3.4904	2.7890	2.5593	2.1472	1.5363	1.0953	1.0966	1.0983		2.7624	3.4885	2.8002	2.5239
H14	5.6341	4.9198	5.0692	4.7604	3.6907	3.8003	3.4937	2.4996	2.1881	3.7631	2.5270	3.1499	2.7624		1.7724	1.7705	1.0966
H15	4.8085	4.3599	4.8231	4.1762	2.4527	3.1469	2.7699	2.4972	2.1892	4.3511	3.7540	3.8220	3.4885	1.7724		1.7714	1.0967
H16	4.9323	4.8006	4.5925	4.2757	3.0249	2.6181	2.8046	3.0709	2.1835	3.8246	3.1116	2.6386	2.8002	1.7705	1.7714		1.0981
C17	4.7014	4.2147	4.3427	3.9251	2.6719	2.7918	2.5295	2.1462	1.5360	3.4922	2.7440	2.8089	2.5239	1.0966	1.0967	1.0981

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.583	H1	C4	H3	107.384
H1	C4	C7	110.878	H2	C4	H3	107.663
H2	C4	C7	111.085	H3	C4	C7	112.043
C4	C7	H5	108.753	C4	C7	H6	109.441
C4	C7	C9	114.960	H5	C7	H6	106.055
H5	C7	C9	108.460	H6	C7	C9	108.798
C7	C9	H8	107.470	C7	C9	C13	112.458
C7	C9	C17	110.567	H8	C9	C13	107.813
H8	C9	C17	107.794	C9	C13	H10	112.130
C9	C13	H11	110.908	C9	C13	H12	110.763
C9	C17	H14	111.322	C9	C17	H15	111.405
C9	C17	H16	110.866	H10	C13	H11	107.502
H10	C13	H12	107.759	H11	C13	H12	107.585
C13	C9	C17	110.540	H14	C17	H15	107.823
H14	C17	H16	107.592	H15	C17	H16	107.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1					0.071
2					0.057
3					0.068
4					-0.269
5					0.002
6					0.005
7					0.030
8					-0.029
9					0.339
10					0.079
11					0.084
12					0.090
13					-0.371
14					0.117
15					0.096
16					0.103
17					-0.470

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

	x	y	z	Total
	-0.028	-0.024	-0.048	0.060
CHELPG	-0.023	-0.006	-0.034	0.042
AIM
ESP	-0.029	-0.000	-0.032	0.043

Electric Quadrupole moment
Quadrupole components in D Å

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>	158.751
(<r²>)^1/2	12.600

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: G3B3

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 C5H12 (Butane, 2-methyl-)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)