CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.220920
Energy at 298.15K	-271.234752
Nuclear repulsion energy	265.226055

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4184	3789	40.78
2	A	3274	2965	24.55
3	A	3257	2949	35.15
4	A	3241	2935	52.07
5	A	3228	2923	117.12
6	A	3222	2918	19.32
7	A	3215	2911	11.24
8	A	3166	2867	37.23
9	A	3163	2864	54.19
10	A	3158	2860	11.61
11	A	3157	2859	16.34
12	A	3107	2813	42.96
13	A	1639	1484	5.93
14	A	1625	1471	1.60
15	A	1620	1467	6.03
16	A	1615	1463	3.80
17	A	1609	1457	2.76
18	A	1607	1456	1.86
19	A	1557	1410	9.24
20	A	1544	1399	3.82
21	A	1539	1394	8.76
22	A	1529	1384	2.80
23	A	1497	1356	6.71
24	A	1463	1325	1.71
25	A	1452	1315	25.03
26	A	1374	1244	41.04
27	A	1289	1167	4.50
28	A	1276	1156	35.61
29	A	1250	1132	12.45
30	A	1193	1081	67.52
31	A	1152	1043	7.23
32	A	1067	966	2.21
33	A	1036	938	4.20
34	A	1027	930	11.09
35	A	1001	906	0.86
36	A	951	861	4.35
37	A	836	757	2.02
38	A	560	507	3.71
39	A	493	446	8.12
40	A	440	398	0.87
41	A	394	357	5.54
42	A	389	352	2.69
43	A	307	278	12.43
44	A	293	265	102.85
45	A	250	226	1.52
46	A	239	217	0.29
47	A	219	199	0.29
48	A	84	76	1.40

Unscaled Zero Point Vibrational Energy (zpe) 38394.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34765.8 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/6-31G(2df,p)

A	B	C
0.14757	0.09960	0.06466

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.581	-1.139	0.073
H2	-2.547	-1.067	-0.418
H3	-1.127	-2.082	-0.201
H4	-1.757	-1.148	1.147
C5	1.659	1.045	-0.046
H6	1.340	1.989	0.380
H7	2.652	0.832	0.344
H8	1.741	1.156	-1.124
O9	1.233	-1.317	-0.144
H10	2.071	-1.464	0.255
C11	0.705	-0.093	0.305
H12	0.586	-0.125	1.391
C13	-0.689	0.042	-0.321
H14	-0.549	0.015	-1.401
C15	-1.366	1.366	0.048
H16	-1.436	1.484	1.127
H17	-0.837	2.226	-0.349
H18	-2.376	1.394	-0.349

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0863	1.0819	1.0884	3.9093	4.2909	4.6768	4.2118	2.8279	3.6704	2.5241	2.7313	1.5320	2.1374	2.5148	2.8309	3.4719	2.6883
H2	1.0863		1.7590	1.7549	4.7212	5.0084	5.5868	4.8816	3.7982	4.6834	3.4703	3.7383	2.1663	2.4752	2.7443	3.1828	3.7105	2.4675
H3	1.0819	1.7590		1.7573	4.1912	4.7959	4.8030	4.4234	2.4818	3.2888	2.7510	3.0498	2.1725	2.4840	3.4656	3.8183	4.3202	3.6965
H4	1.0884	1.7549	1.7573		4.2320	4.4753	4.8997	4.7656	3.2620	3.9434	2.8080	2.5689	2.1715	3.0503	2.7722	2.6522	3.8041	3.0138
C5	3.9093	4.7212	4.1912	4.2320		1.0840	1.0877	1.0861	2.4020	2.5606	1.5264	2.1415	2.5678	2.7879	3.0436	3.3390	2.7784	4.0617
H6	4.2909	5.0084	4.7959	4.4753	1.0840		1.7494	1.7650	3.3491	3.5320	2.1782	2.4616	2.8978	3.2615	2.7966	2.9187	2.3086	3.8335
H7	4.6768	5.5868	4.8030	4.8997	1.0877	1.7494		1.7576	2.6208	2.3702	2.1560	2.5055	3.4963	3.7362	4.0638	4.2125	3.8207	5.1064
H8	4.2118	4.8816	4.4234	4.7656	1.0861	1.7650	1.7576		2.7082	2.9796	2.1627	3.0495	2.7912	2.5742	3.3275	3.9075	2.8972	4.1966
O9	2.8279	3.7982	2.4818	3.2620	2.4020	3.3491	2.6208	2.7082		0.9397	1.4070	2.0486	2.3605	2.5553	3.7405	4.0726	4.1085	4.5185
H10	3.6704	4.6834	3.2888	3.9434	2.5606	3.5320	2.3702	2.9796	0.9397		1.9363	2.2994	3.1962	3.4344	4.4570	4.6634	4.7370	5.3205
C11	2.5241	3.4703	2.7510	2.8080	1.5264	2.1782	2.1560	2.1627	1.4070	1.9363		1.0927	1.5333	2.1197	2.5460	2.7828	2.8605	3.4826
H12	2.7313	3.7383	3.0498	2.5689	2.1415	2.4616	2.5055	3.0495	2.0486	2.2994	1.0927		2.1408	3.0168	2.7995	2.5972	3.2527	3.7560
C13	1.5320	2.1663	2.1725	2.1715	2.5678	2.8978	3.4963	2.7912	2.3605	3.1962	1.5333	2.1408		1.0890	1.5321	2.1758	2.1887	2.1622
H14	2.1374	2.4752	2.4840	3.0503	2.7879	3.2615	3.7362	2.5742	2.5553	3.4344	2.1197	3.0168	1.0890		2.1426	3.0553	2.4649	2.5189
C15	2.5148	2.7443	3.4656	2.7722	3.0436	2.7966	4.0638	3.3275	3.7405	4.4570	2.5460	2.7995	1.5321	2.1426		1.0882	1.0844	1.0856
H16	2.8309	3.1828	3.8183	2.6522	3.3390	2.9187	4.2125	3.9075	4.0726	4.6634	2.7828	2.5972	2.1758	3.0553	1.0882		1.7575	1.7526
H17	3.4719	3.7105	4.3202	3.8041	2.7784	2.3086	3.8207	2.8972	4.1085	4.7370	2.8605	3.2527	2.1887	2.4649	1.0844	1.7575		1.7493
H18	2.6883	2.4675	3.6965	3.0138	4.0617	3.8335	5.1064	4.1966	4.5185	5.3205	3.4826	3.7560	2.1622	2.5189	1.0856	1.7526	1.7493

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.856	C1	C13	H14	108.076
C1	C13	C15	110.311	H2	C1	H3	108.440
H2	C1	H4	107.595	H2	C1	C13	110.495
H3	C1	H4	108.136	H3	C1	C13	111.264
H4	C1	C13	110.788	C5	C11	O9	109.876
C5	C11	H12	108.564	C5	C11	C13	114.113
H6	C5	H7	107.331	H6	C5	H8	108.850
H6	C5	C11	112.001	H7	C5	H8	107.906
H7	C5	C11	109.993	H8	C5	C11	110.618
O9	C11	H12	109.436	O9	C11	C13	106.722
H10	O9	C11	109.594	C11	C13	H14	106.633
C11	C13	C15	112.310	H12	C11	C13	108.042
C13	C15	H16	111.141	C13	C15	H17	112.420
C13	C15	H18	110.205	H14	C13	C15	108.470
H16	C15	H17	107.982	H16	C15	H18	107.456
H17	C15	H18	107.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	H	0.125
3	H	0.159
4	H	0.121
5	C	-0.434
6	H	0.138
7	H	0.121
8	H	0.142
9	O	-0.595
10	H	0.322
11	C	0.201
12	H	0.092
13	C	-0.066
14	H	0.117
15	C	-0.427
16	H	0.128
17	H	0.134
18	H	0.136

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

	x	y	z	Total
	0.806	0.877	0.855	1.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.525	-0.975	2.043
y	-0.975	-41.684	-1.308
z	2.043	-1.308	-39.493

Traceless
	x	y	z
x	4.064	-0.975	2.043
y	-0.975	-3.675	-1.308
z	2.043	-1.308	-0.389

Polar
3z²-r²	-0.777
x²-y²	5.160
xy	-0.975
xz	2.043
yz	-1.308

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

	x	y	z
x	9.160	0.025	0.084
y	0.025	8.475	-0.015
z	0.084	-0.015	7.501

<r²> (average value of r²) Å²

<r²>	194.694
(<r²>)^1/2	13.953

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: HF/6-31G(2df,p)

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 C5H12O (2-Butanol, 3-methyl-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)