CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.749633
Energy at 298.15K	-272.762857
Nuclear repulsion energy	252.071291

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3436	3.15
2	A'	3032	3009	89.09
3	A'	3032	3009	74.88
4	A'	2968	2945	13.04
5	A'	2962	2939	50.58
6	A'	2928	2906	17.40
7	A'	2916	2894	45.75
8	A'	1529	1517	0.61
9	A'	1517	1505	9.89
10	A'	1515	1503	7.03
11	A'	1499	1488	4.41
12	A'	1424	1414	3.09
13	A'	1422	1412	2.13
14	A'	1373	1362	2.73
15	A'	1312	1302	17.82
16	A'	1220	1210	21.64
17	A'	1189	1180	4.51
18	A'	1120	1112	11.64
19	A'	984	976	13.90
20	A'	939	932	14.38
21	A'	922	915	64.18
22	A'	770	764	6.52
23	A'	547	543	1.42
24	A'	395	392	6.53
25	A'	316	314	8.05
26	A'	244	243	0.30
27	A'	204	203	2.29
28	A"	3030	3007	34.79
29	A"	3024	3001	0.29
30	A"	3008	2985	53.32
31	A"	2958	2936	65.91
32	A"	2946	2924	24.61
33	A"	1504	1493	1.22
34	A"	1497	1485	0.62
35	A"	1408	1397	4.23
36	A"	1356	1346	4.71
37	A"	1307	1297	0.41
38	A"	1216	1207	0.61
39	A"	1148	1139	4.14
40	A"	991	983	0.01
41	A"	960	953	0.15
42	A"	926	919	0.82
43	A"	801	795	0.16
44	A"	364	361	0.02
45	A"	281	278	135.51
46	A"	230	228	1.53
47	A"	102	101	0.28
48	A"	70	70	12.16

Unscaled Zero Point Vibrational Energy (zpe) 35433.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35164.1 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/6-31G

A	B	C
0.19559	0.05987	0.05365

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.271	-0.359	2.195
H2	1.271	-0.359	-2.195
H3	0.495	-1.713	-1.328
H4	0.495	-1.713	1.328
H5	2.267	-1.547	-1.309
H6	2.267	-1.547	1.309
H7	0.047	1.509	0.887
H8	0.047	1.509	-0.887
H9	-1.501	-0.475	-0.896
H10	-1.501	-0.475	0.896
C11	1.320	-0.980	-1.283
C12	1.320	-0.980	1.283
C13	0.000	0.850	0.000
C14	-1.376	0.165	0.000
H15	-3.285	0.856	0.000
O16	-2.377	1.256	0.000
H17	2.128	0.558	0.000
C18	1.238	-0.104	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		4.3893	3.8530	1.7851	3.8318	1.7856	2.5879	3.8053	4.1531	3.0628	3.5328	1.1044	2.8094	3.4778	5.2004	4.5530	2.5282	2.2096
H2	4.3893		1.7851	3.8530	1.7856	3.8318	3.8053	2.5879	3.0628	4.1531	1.1044	3.5328	2.8094	3.4778	5.2004	4.5530	2.5282	2.2096
H3	3.8530	1.7851		2.6562	1.7801	3.1819	3.9357	3.2832	2.3883	3.2349	1.1047	2.8346	2.9291	2.9650	4.7596	4.3392	3.0964	2.2148
H4	1.7851	3.8530	2.6562		3.1819	1.7801	3.2832	3.9357	3.2349	2.3883	2.8346	1.1047	2.9291	2.9650	4.7596	4.3392	3.0964	2.2148
H5	3.8318	1.7856	1.7801	3.1819		2.6187	4.3692	3.8009	3.9395	4.4959	1.1042	2.8174	3.5497	4.2329	6.1898	5.5803	2.4825	2.2033
H6	1.7856	3.8318	3.1819	1.7801	2.6187		3.8009	4.3692	4.4959	3.9395	2.8174	1.1042	3.5497	4.2329	6.1898	5.5803	2.4825	2.2033
H7	2.5879	3.8053	3.9357	3.2832	4.3692	3.8009		1.7732	3.0840	2.5166	3.5387	2.8236	1.1057	2.1492	3.5090	2.5939	2.4539	2.1926
H8	3.8053	2.5879	3.2832	3.9357	3.8009	4.3692	1.7732		2.5166	3.0840	2.8236	3.5387	1.1057	2.1492	3.5090	2.5939	2.4539	2.1926
H9	4.1531	3.0628	2.3883	3.2349	3.9395	4.4959	3.0840	2.5166		1.7923	2.8918	3.6001	2.1935	1.1080	2.3994	2.1368	3.8780	2.9058
H10	3.0628	4.1531	3.2349	2.3883	4.4959	3.9395	2.5166	3.0840	1.7923		3.6001	2.8918	2.1935	1.1080	2.3994	2.1368	3.8780	2.9058
C11	3.5328	1.1044	1.1047	2.8346	1.1042	2.8174	3.5387	2.8236	2.8918	3.6001		2.5656	2.5956	3.1975	5.1206	4.5070	2.1594	1.5554
C12	1.1044	3.5328	2.8346	1.1047	2.8174	1.1042	2.8236	3.5387	3.6001	2.8918	2.5656		2.5956	3.1975	5.1206	4.5070	2.1594	1.5554
C13	2.8094	2.8094	2.9291	2.9291	3.5497	3.5497	1.1057	1.1057	2.1935	2.1935	2.5956	2.5956		1.5373	3.2847	2.4116	2.1480	1.5633
C14	3.4778	3.4778	2.9650	2.9650	4.2329	4.2329	2.1492	2.1492	1.1080	1.1080	3.1975	3.1975	1.5373		2.0302	1.4808	3.5260	2.6280
H15	5.2004	5.2004	4.7596	4.7596	6.1898	6.1898	3.5090	3.5090	2.3994	2.3994	5.1206	5.1206	3.2847	2.0302		0.9913	5.4210	4.6238
O16	4.5530	4.5530	4.3392	4.3392	5.5803	5.5803	2.5939	2.5939	2.1368	2.1368	4.5070	4.5070	2.4116	1.4808	0.9913		4.5591	3.8628
H17	2.5282	2.5282	3.0964	3.0964	2.4825	2.4825	2.4539	2.4539	3.8780	3.8780	2.1594	2.1594	2.1480	3.5260	5.4210	4.5591		1.1090
C18	2.2096	2.2096	2.2148	2.2148	2.2033	2.2033	2.1926	2.1926	2.9058	2.9058	1.5554	1.5554	1.5633	2.6280	4.6238	3.8628	1.1090

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	107.818	H1	C12	H6	107.891
H1	C12	C18	111.219	H2	C11	H3	107.818
H2	C11	H5	107.891	H2	C11	C18	111.219
H3	C11	H5	107.394	H3	C11	C18	111.614
H4	C12	H6	107.394	H4	C12	C18	111.614
H5	C11	C18	110.730	H6	C12	C18	110.730
H7	C13	H8	106.612	H7	C13	C14	107.693
H7	C13	C18	109.272	H8	C13	C14	107.693
H8	C13	C18	109.272	H9	C14	H10	107.948
H9	C14	C13	110.998	H9	C14	O16	110.426
H10	C14	C13	110.998	H10	C14	O16	110.426
C11	C18	C12	111.120	C11	C18	C13	112.666
C11	C18	H17	107.091	C12	C18	C13	112.666
C12	C18	H17	107.091	C13	C14	O16	106.068
C13	C18	H17	105.737	C14	C13	C18	115.901
C14	O16	H15	108.800

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	H	0.117
2	H	0.117
3	H	0.115
4	H	0.115
5	H	0.115
6	H	0.115
7	H	0.119
8	H	0.119
9	H	0.108
10	H	0.108
11	C	-0.367
12	C	-0.367
13	C	-0.191
14	C	-0.035
15	H	0.333
16	O	-0.570
17	H	0.104
18	C	-0.056

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

	x	y	z	Total
	-0.198	-1.703	0.000	1.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.071	3.838	0.000
y	3.838	-43.846	0.000
z	0.000	0.000	-40.307

Traceless
	x	y	z
x	7.006	3.838	0.000
y	3.838	-6.157	0.000
z	0.000	0.000	-0.849

Polar
3z²-r²	-1.697
x²-y²	8.775
xy	3.838
xz	0.000
yz	0.000

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>	230.509
(<r²>)^1/2	15.183

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

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

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