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	-272.724919
Energy at 298.15K	-272.715653
Nuclear repulsion energy

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	3757	3608	12.42
2	A	3144	3019	19.09
3	A	3118	2994	54.07
4	A	3110	2986	45.66
5	A	3101	2977	40.06
6	A	3059	2938	22.86
7	A	3048	2927	42.83
8	A	3042	2921	58.31
9	A	3030	2910	44.12
10	A	3021	2901	16.21
11	A	3014	2894	25.10
12	A	2971	2853	50.26
13	A	1551	1489	2.37
14	A	1541	1480	5.48
15	A	1537	1476	7.55
16	A	1532	1471	3.91
17	A	1525	1465	5.52
18	A	1516	1456	1.18
19	A	1477	1419	4.62
20	A	1444	1386	2.35
21	A	1432	1376	3.53
22	A	1411	1355	1.70
23	A	1382	1327	4.16
24	A	1348	1294	2.86
25	A	1318	1266	11.20
26	A	1282	1231	4.61
27	A	1264	1213	34.24
28	A	1195	1148	0.55
29	A	1185	1138	5.40
30	A	1134	1089	2.82
31	A	1077	1035	83.99
32	A	1047	1005	1.12
33	A	1034	993	17.99
34	A	988	949	5.64
35	A	939	902	1.57
36	A	918	882	1.41
37	A	830	797	3.71
38	A	770	739	5.45
39	A	495	475	6.65
40	A	445	427	1.55
41	A	391	375	2.05
42	A	280	269	4.74
43	A	271	260	59.77
44	A	250	240	47.99
45	A	235	226	4.07
46	A	222	213	4.22
47	A	118	113	3.94
48	A	77	74	4.25

Unscaled Zero Point Vibrational Energy (zpe) 36437.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34990.7 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 B3LYP/6-31G*

A	B	C
0.16409	0.07489	0.05602

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)
C1	-0.777	1.694	-0.013
H2	-1.813	1.637	-0.359
H3	-0.790	1.935	1.058
H4	-0.282	2.521	-0.535
O5	-2.103	-0.864	-0.239
H6	-2.585	-1.595	0.173
C7	-0.810	-0.800	0.360
H8	-0.886	-0.644	1.450
H9	-0.266	-1.743	0.199
C10	-0.043	0.369	-0.264
H11	-0.020	0.188	-1.350
C12	2.312	-0.731	-0.174
H13	3.345	-0.563	0.154
H14	1.987	-1.685	0.256
H15	2.326	-0.847	-1.265
C16	1.411	0.437	0.245
H17	1.853	1.372	-0.126
H18	1.404	0.525	1.342

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0931	1.0985	1.0964	2.8892	3.7578	2.5216	2.7600	3.4812	1.5354	2.1508	3.9310	4.7022	4.3736	4.2015	2.5362	2.6524	2.8219
H2	1.0931		1.7729	1.7767	2.5198	3.3654	2.7312	3.0548	3.7586	2.1791	2.5088	4.7602	5.6304	5.0842	4.9113	3.4920	3.6829	3.8052
H3	1.0985	1.7729		1.7717	3.3526	4.0586	2.8230	2.6103	3.8136	2.1818	3.0728	4.2723	4.9144	4.6323	4.7797	2.7835	2.9503	2.6239
H4	1.0964	1.7767	1.7717		3.8547	4.7699	3.4798	3.7845	4.3271	2.1827	2.4853	4.1762	4.8104	4.8441	4.3223	2.7958	2.4593	3.2175
O5	2.8892	2.5198	3.3526	3.8547		0.9686	1.4264	2.0936	2.0830	2.4001	2.5837	4.4178	5.4699	4.2007	4.5459	3.7776	4.5451	4.0900
H6	3.7578	3.3654	4.0586	4.7699	0.9686		1.9543	2.3290	2.3239	3.2419	3.4752	4.9854	6.0191	4.5737	5.1715	4.4836	5.3470	4.6668
C7	2.5216	2.7312	2.8230	3.4798	1.4264	1.9543		1.1044	1.1006	1.5305	2.1262	3.1683	4.1663	2.9352	3.5317	2.5444	3.4702	2.7609
H8	2.7600	3.0548	2.6103	3.7845	2.0936	2.3290	1.1044		1.7775	2.1622	3.0463	3.5883	4.4255	3.2808	4.2105	2.8100	3.7481	2.5737
H9	3.4812	3.7586	3.8136	4.3271	2.0830	2.3239	1.1006	1.7775		2.1735	2.4873	2.7950	3.7991	2.2545	3.1084	2.7510	3.7813	3.0400
C10	1.5354	2.1791	2.1818	2.1827	2.4001	3.2419	1.5305	2.1622	2.1735		1.1004	2.6014	3.5385	2.9342	2.8447	1.5420	2.1498	2.1679
H11	2.1508	2.5088	3.0728	2.4853	2.5837	3.4752	2.1262	3.0463	2.4873	1.1004		2.7692	3.7613	3.1802	2.5658	2.1567	2.5315	3.0637
C12	3.9310	4.7602	4.2723	4.1762	4.4178	4.9854	3.1683	3.5883	2.7950	2.6014	2.7692		1.0961	1.0956	1.0971	1.5342	2.1530	2.1677
H13	4.7022	5.6304	4.9144	4.8104	5.4699	6.0191	4.1663	4.4255	3.7991	3.5385	3.7613	1.0961		1.7644	1.7698	2.1791	2.4587	2.5214
H14	4.3736	5.0842	4.6323	4.8441	4.2007	4.5737	2.9352	3.2808	2.2545	2.9342	3.1802	1.0956	1.7644		1.7689	2.1990	3.0832	2.5299
H15	4.2015	4.9113	4.7797	4.3223	4.5459	5.1715	3.5317	4.2105	3.1084	2.8447	2.5658	1.0971	1.7698	1.7689		2.1832	2.5387	3.0863
C16	2.5362	3.4920	2.7835	2.7958	3.7776	4.4836	2.5444	2.8100	2.7510	1.5420	2.1567	1.5342	2.1791	2.1990	2.1832		1.0983	1.1004
H17	2.6524	3.6829	2.9503	2.4593	4.5451	5.3470	3.4702	3.7481	3.7813	2.1498	2.5315	2.1530	2.4587	3.0832	2.5387	1.0983		1.7526
H18	2.8219	3.8052	2.6239	3.2175	4.0900	4.6668	2.7609	2.5737	3.0400	2.1679	3.0637	2.1677	2.5214	2.5299	3.0863	1.1004	1.7526

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.662	C1	C10	H11	108.236
C1	C10	C16	111.002	H2	C1	H3	107.985
H2	C1	H4	108.478	H2	C1	C10	110.872
H3	C1	H4	107.651	H3	C1	C10	110.771
H4	C1	C10	110.962	O5	C7	H8	110.998
O5	C7	H9	110.379	O5	C7	C10	108.473
H6	O5	C7	107.843	C7	C10	H11	106.686
C7	C10	C16	111.812	H8	C7	H9	107.445
H8	C7	C10	109.219	H9	C7	C10	110.323
C10	C16	C12	115.485	C10	C16	H17	107.837
C10	C16	H18	109.113	H11	C10	C16	108.253
C12	C16	H17	108.608	C12	C16	H18	109.628
H13	C12	H14	107.226	H13	C12	H15	107.602
H13	C12	C16	110.786	H14	C12	H15	107.557
H14	C12	C16	112.400	H15	C12	C16	111.049
H17	C16	H18	105.709

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.449	-0.281	-0.415
2	H	0.169	0.087	0.127
3	H	0.131	0.048	0.087
4	H	0.136	0.045	0.080
5	O	-0.623	-0.650	-0.630
6	H	0.391	0.406	0.411
7	C	-0.028	0.197	0.093
8	H	0.111	-0.021	0.015
9	H	0.119	-0.018	0.013
10	C	-0.077	0.289	0.285
11	H	0.131	-0.024	0.008
12	C	-0.449	-0.161	-0.230
13	H	0.143	0.053	0.073
14	H	0.143	0.032	0.052
15	H	0.145	0.033	0.053
16	C	-0.254	-0.068	-0.092
17	H	0.134	0.025	0.043
18	H	0.127	0.007	0.027

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

	x	y	z	Total
	0.396	-1.003	0.998	1.469
CHELPG	0.405	-1.006	1.005	1.478
AIM
ESP	0.402	-1.002	0.999	1.471

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>	217.014
(<r²>)^1/2	14.731

All results from a given calculation for C₅H₁₂O (1-Butanol, 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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)