CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.232080
Energy at 298.15K	-271.245937
Nuclear repulsion energy	257.101659

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4174	3775	29.42
2	A'	3236	2927	152.10
3	A'	3231	2922	96.60
4	A'	3190	2885	19.01
5	A'	3178	2874	81.12
6	A'	3166	2863	14.77
7	A'	3159	2857	22.31
8	A'	1674	1514	2.61
9	A'	1646	1489	8.46
10	A'	1645	1487	8.43
11	A'	1630	1474	1.83
12	A'	1612	1458	4.79
13	A'	1563	1413	2.76
14	A'	1504	1360	1.78
15	A'	1477	1336	33.15
16	A'	1361	1231	75.92
17	A'	1308	1183	1.90
18	A'	1216	1099	3.77
19	A'	1179	1066	103.08
20	A'	1076	973	2.03
21	A'	1023	925	9.79
22	A'	844	763	5.56
23	A'	598	541	1.97
24	A'	437	395	7.23
25	A'	350	317	5.90
26	A'	276	250	0.00
27	A'	227	205	2.33
28	A"	3230	2921	107.52
29	A"	3227	2919	7.38
30	A"	3220	2912	29.84
31	A"	3187	2882	51.14
32	A"	3168	2866	25.14
33	A"	1634	1478	1.23
34	A"	1621	1466	0.35
35	A"	1546	1398	6.63
36	A"	1495	1352	1.09
37	A"	1447	1309	0.00
38	A"	1369	1238	0.68
39	A"	1281	1158	8.26
40	A"	1084	980	0.45
41	A"	1040	940	0.00
42	A"	1005	909	0.36
43	A"	856	774	0.08
44	A"	396	358	0.53
45	A"	324	293	149.95
46	A"	260	235	1.24
47	A"	116	105	0.10
48	A"	79	72	11.71

Unscaled Zero Point Vibrational Energy (zpe) 38779.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35072.4 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/6-311G*

A	B	C
0.20211	0.06217	0.05566

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.236	-0.360	2.162
H2	1.236	-0.360	-2.162
H3	0.502	-1.702	-1.305
H4	0.502	-1.702	1.305
H5	2.238	-1.507	-1.297
H6	2.238	-1.507	1.297
H7	0.050	1.493	0.869
H8	0.050	1.493	-0.869
H9	-1.495	-0.446	-0.878
H10	-1.495	-0.446	0.878
C11	1.298	-0.965	-1.262
C12	1.298	-0.965	1.262
C13	0.000	0.843	0.000
C14	-1.368	0.183	0.000
H15	-3.192	0.843	0.000
O16	-2.327	1.210	0.000
H17	2.089	0.547	0.000
C18	1.214	-0.101	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3237	3.7897	1.7531	3.7792	1.7518	2.5519	3.7449	4.0872	3.0186	3.4778	1.0858	2.7653	3.4278	5.0722	4.4535	2.4947	2.1774
H2	4.3237		1.7531	3.7897	1.7518	3.7792	3.7449	2.5519	3.0186	4.0872	1.0858	3.4778	2.7653	3.4278	5.0722	4.4535	2.4947	2.1774
H3	3.7897	1.7531		2.6108	1.7470	3.1342	3.8911	3.2565	2.3976	3.2146	1.0858	2.7875	2.9037	2.9591	4.6723	4.2649	3.0463	2.1853
H4	1.7531	3.7897	2.6108		3.1342	1.7470	3.2565	3.8911	3.2146	2.3976	2.7875	1.0858	2.9037	2.9591	4.6723	4.2649	3.0463	2.1853
H5	3.7792	1.7518	1.7470	3.1342		2.5936	4.2986	3.7378	3.9033	4.4487	1.0857	2.7797	3.4945	4.1886	6.0574	5.4686	2.4337	2.1697
H6	1.7518	3.7792	3.1342	1.7470	2.5936		3.7378	4.2986	4.4487	3.9033	2.7797	1.0857	3.4945	4.1886	6.0574	5.4686	2.4337	2.1697
H7	2.5519	3.7449	3.8911	3.2565	4.2986	3.7378		1.7375	3.0329	2.4793	3.4844	2.7846	1.0865	2.1174	3.4187	2.5469	2.4095	2.1565
H8	3.7449	2.5519	3.2565	3.8911	3.7378	4.2986	1.7375		2.4793	3.0329	2.7846	3.4844	1.0865	2.1174	3.4187	2.5469	2.4095	2.1565
H9	4.0872	3.0186	2.3976	3.2146	3.9033	4.4487	3.0329	2.4793		1.7563	2.8666	3.5569	2.1600	1.0875	2.3052	2.0509	3.8208	2.8686
H10	3.0186	4.0872	3.2146	2.3976	4.4487	3.9033	2.4793	3.0329	1.7563		3.5569	2.8666	2.1600	1.0875	2.3052	2.0509	3.8208	2.8686
C11	3.4778	1.0858	1.0858	2.7875	1.0857	2.7797	3.4844	2.7846	2.8666	3.5569		2.5247	2.5584	3.1656	5.0024	4.4121	2.1224	1.5321
C12	1.0858	3.4778	2.7875	1.0858	2.7797	1.0857	2.7846	3.4844	3.5569	2.8666	2.5247		2.5584	3.1656	5.0024	4.4121	2.1224	1.5321
C13	2.7653	2.7653	2.9037	2.9037	3.4945	3.4945	1.0865	1.0865	2.1600	2.1600	2.5584	2.5584		1.5189	3.1919	2.3560	2.1096	1.5376
C14	3.4278	3.4278	2.9591	2.9591	4.1886	4.1886	2.1174	2.1174	1.0875	1.0875	3.1656	3.1656	1.5189		1.9396	1.4051	3.4761	2.5981
H15	5.0722	5.0722	4.6723	4.6723	6.0574	6.0574	3.4187	3.4187	2.3052	2.3052	5.0024	5.0024	3.1919	1.9396		0.9392	5.2889	4.5062
O16	4.4535	4.4535	4.2649	4.2649	5.4686	5.4686	2.5469	2.5469	2.0509	2.0509	4.4121	4.4121	2.3560	1.4051	0.9392		4.4654	3.7762
H17	2.4947	2.4947	3.0463	3.0463	2.4337	2.4337	2.4095	2.4095	3.8208	3.8208	2.1224	2.1224	2.1096	3.4761	5.2889	4.4654		1.0883
C18	2.1774	2.1774	2.1853	2.1853	2.1697	2.1697	2.1565	2.1565	2.8686	2.8686	1.5321	1.5321	1.5376	2.5981	4.5062	3.7762	1.0883

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.665	H1	C12	H6	107.551
H1	C12	C18	111.419	H2	C11	H3	107.665
H2	C11	H5	107.551	H2	C11	C18	111.419
H3	C11	H5	107.123	H3	C11	C18	112.055
H4	C12	H6	107.123	H4	C12	C18	112.055
H5	C11	C18	110.803	H6	C12	C18	110.803
H7	C13	H8	106.172	H7	C13	C14	107.556
H7	C13	C18	109.322	H8	C13	C14	107.556
H8	C13	C18	109.322	H9	C14	H10	107.703
H9	C14	C13	110.847	H9	C14	O16	110.080
H10	C14	C13	110.847	H10	C14	O16	110.080
C11	C18	C12	110.963	C11	C18	C13	112.907
C11	C18	H17	106.961	C12	C18	C13	112.907
C12	C18	H17	106.961	C13	C14	O16	107.299
C13	C18	H17	105.632	C14	C13	C18	116.425
C14	O16	H15	110.070

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	H	0.211	0.043	0.090
2	H	0.211	0.043	0.090
3	H	0.200	0.036	0.083
4	H	0.200	0.036	0.083
5	H	0.211	0.050	0.095
6	H	0.211	0.050	0.095
7	H	0.217	0.030	0.047
8	H	0.217	0.030	0.047
9	H	0.181	-0.060	-0.042
10	H	0.181	-0.060	-0.042
11	C	-0.609	-0.247	-0.406
12	C	-0.609	-0.247	-0.406
13	C	-0.439	-0.134	-0.172
14	C	-0.080	0.454	0.415
15	H	0.415	0.437	0.437
16	O	-0.676	-0.756	-0.745
17	H	0.206	-0.077	-0.046
18	C	-0.248	0.369	0.374

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

	x	y	z	Total
	-0.323	-1.608	0.000	1.640
CHELPG
AIM
ESP	-0.296	-1.615	0.000	1.642

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.213	3.868	0.000
y	3.868	-44.243	0.000
z	0.000	0.000	-40.798

Traceless
	x	y	z
x	7.307	3.868	0.000
y	3.868	-6.238	0.000
z	0.000	0.000	-1.069

Polar
3z²-r²	-2.138
x²-y²	9.030
xy	3.868
xz	0.000
yz	0.000

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

	x	y	z
x	9.014	-0.523	0.000
y	-0.523	8.183	0.000
z	0.000	0.000	8.191

<r²> (average value of r²) Å²

<r²>	223.426
(<r²>)^1/2	14.947

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: HF/6-311G*

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 (1-Butanol, 3-methyl-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)