CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-197.639206
Energy at 298.15K	-197.652041
Nuclear repulsion energy	192.572271

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	27.39
2	A	3135	3013	55.66
3	A	3131	3010	17.02
4	A	3129	3007	42.58
5	A	3124	3002	47.87
6	A	3120	2999	7.43
7	A	3074	2955	23.18
8	A	3049	2931	19.57
9	A	3044	2926	31.68
10	A	3040	2922	36.51
11	A	3031	2913	37.43
12	A	3016	2899	9.92
13	A	1481	1424	3.87
14	A	1474	1417	5.82
15	A	1473	1416	5.98
16	A	1464	1407	8.80
17	A	1461	1405	4.53
18	A	1453	1397	0.46
19	A	1447	1391	0.09
20	A	1395	1340	6.02
21	A	1389	1335	0.42
22	A	1384	1330	6.67
23	A	1371	1317	1.11
24	A	1348	1296	0.88
25	A	1306	1255	3.10
26	A	1277	1228	2.21
27	A	1196	1150	1.01
28	A	1186	1140	0.06
29	A	1170	1124	2.61
30	A	1073	1031	0.28
31	A	1025	985	2.91
32	A	971	934	3.75
33	A	961	923	0.49
34	A	932	896	0.69
35	A	914	879	1.03
36	A	801	770	0.07
37	A	767	737	2.82
38	A	447	430	0.21
39	A	403	387	0.18
40	A	363	349	0.01
41	A	275	264	0.01
42	A	260	250	0.01
43	A	222	214	0.02
44	A	212	204	0.06
45	A	92	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35013.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33654.7 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 B1B95/cc-pVDZ

A	B	C
0.24481	0.11253	0.08601

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.929	-0.594	0.315
H2	-2.210	-0.025	-1.203
H3	-2.167	1.002	0.243
C4	-2.083	-0.036	-0.110
H5	-0.761	-1.729	-0.011
H6	-0.650	-0.660	1.382
C7	-0.755	-0.666	0.283
H8	0.347	-0.004	-1.427
C9	0.480	-0.002	-0.330
H10	-0.219	2.066	-0.158
H11	1.537	1.901	-0.328
H12	0.757	1.501	1.216
C13	0.643	1.445	0.121
H14	2.626	-0.366	-0.474
H15	1.648	-1.846	-0.363
H16	1.909	-0.841	1.078
C17	1.733	-0.808	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7738	1.7698	1.0990	2.4690	2.5168	2.1750	3.7566	3.5193	3.8264	5.1559	4.3339	4.1173	5.6155	4.7928	4.9034	4.6783
H2	1.7738		1.7736	1.1009	2.5348	3.0850	2.1760	2.5660	2.8276	3.0701	4.3024	4.1202	3.4712	4.9022	4.3475	4.7780	4.1935
H3	1.7698	1.7736		1.0993	3.0819	2.5214	2.1856	3.1807	2.8882	2.2553	3.8541	3.1212	2.8472	5.0356	4.7984	4.5499	4.3068
C4	1.0990	1.1009	1.0993		2.1501	2.1599	1.5209	2.7637	2.5721	2.8095	4.1112	3.4900	3.1104	4.7344	4.1537	4.2411	3.8944
H5	2.4690	2.5348	3.0819	2.1501		1.7597	1.1024	2.4915	2.1496	3.8361	4.3075	3.7736	3.4726	3.6800	2.4366	3.0164	2.6586
H6	2.5168	3.0850	2.5214	2.1599	1.7597		1.1043	3.0523	2.1543	3.1601	3.7771	2.5838	2.7734	3.7774	3.1196	2.5833	2.7639
C7	2.1750	2.1760	2.1856	1.5209	1.1024	1.1043		2.1395	1.5303	2.8191	3.4955	2.8025	2.5373	3.4782	2.7534	2.7854	2.5096
H8	3.7566	2.5660	3.1807	2.7637	2.4915	3.0523	2.1395		1.1053	2.4932	2.5005	3.0688	2.1407	2.4972	2.4938	3.0689	2.1404
C9	3.5193	2.8276	2.8882	2.5721	2.1496	2.1543	1.5303	1.1053		2.1902	2.1772	2.1741	1.5246	2.1817	2.1822	2.1742	1.5241
H10	3.8264	3.0701	2.2553	2.8095	3.8361	3.1601	2.8191	2.4932	2.1902		1.7724	1.7768	1.0987	3.7564	4.3391	3.8085	3.4775
H11	5.1559	4.3024	3.8541	4.1112	4.3075	3.7771	3.4955	2.5005	2.1772	1.7724		1.7755	1.0996	2.5189	3.7481	3.1036	2.7343
H12	4.3339	4.1202	3.1212	3.4900	3.7736	2.5838	2.8025	3.0688	2.1741	1.7768	1.7755		1.1020	3.1365	3.8060	2.6137	2.7901
C13	4.1173	3.4712	2.8472	3.1104	3.4726	2.7734	2.5373	2.1407	1.5246	1.0987	1.0996	1.1020		2.7505	3.4740	2.7824	2.5058
H14	5.6155	4.9022	5.0356	4.7344	3.6800	3.7774	3.4782	2.4972	2.1817	3.7564	2.5189	3.1365	2.7505		1.7774	1.7752	1.0996
H15	4.7928	4.3475	4.7984	4.1537	2.4366	3.1196	2.7534	2.4938	2.1822	4.3391	3.7481	3.8060	3.4740	1.7774		1.7757	1.0998
H16	4.9034	4.7780	4.5499	4.2411	3.0164	2.5833	2.7854	3.0689	2.1742	3.8085	3.1036	2.6137	2.7824	1.7752	1.7757		1.1017
C17	4.6783	4.1935	4.3068	3.8944	2.6586	2.7639	2.5096	2.1404	1.5241	3.4775	2.7343	2.7901	2.5058	1.0996	1.0998	1.1017

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	107.476	H1	C4	H3	107.239
H1	C4	C7	111.218	H2	C4	H3	107.445
H2	C4	C7	111.180	H3	C4	C7	112.050
C4	C7	H5	109.053	C4	C7	H6	109.705
C4	C7	C9	114.912	H5	C7	H6	105.770
H5	C7	C9	108.374	H6	C7	C9	108.626
C7	C9	H8	107.442	C7	C9	C13	112.318
C7	C9	C17	110.499	H8	C9	C13	107.916
H8	C9	C17	107.924	C9	C13	H10	112.198
C9	C13	H11	111.094	C9	C13	H12	110.703
C9	C17	H14	111.490	C9	C17	H15	111.520
C9	C17	H16	110.769	H10	C13	H11	107.461
H10	C13	H12	107.679	H11	C13	H12	107.500
C13	C9	C17	110.560	H14	C17	H15	107.837
H14	C17	H16	107.499	H15	C17	H16	107.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.027
2	H	0.027
3	H	0.031
4	C	-0.035
5	H	0.014
6	H	0.014
7	C	-0.039
8	H	0.006
9	C	-0.191
10	H	0.025
11	H	0.024
12	H	0.024
13	C	0.001
14	H	0.022
15	H	0.022
16	H	0.023
17	C	0.007

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

	x	y	z	Total
	-0.034	-0.025	-0.065	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.281	0.242	-0.195
y	0.242	-35.086	0.060
z	-0.195	0.060	-34.649

Traceless
	x	y	z
x	-0.414	0.242	-0.195
y	0.242	-0.121	0.060
z	-0.195	0.060	0.535

Polar
3z²-r²	1.069
x²-y²	-0.196
xy	0.242
xz	-0.195
yz	0.060

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

	x	y	z
x	9.500	-0.019	-0.001
y	-0.019	8.592	-0.026
z	-0.001	-0.026	7.809

<r²> (average value of r²) Å²

<r²>	156.962
(<r²>)^1/2	12.528

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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