CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-272.986555
Energy at 298.15K	-272.999920
Nuclear repulsion energy	257.230755

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3676	24.26
2	A	3128	3035	17.07
3	A	3103	3010	47.52
4	A	3095	3002	41.98
5	A	3088	2995	34.91
6	A	3045	2953	21.81
7	A	3028	2937	38.56
8	A	3022	2931	58.64
9	A	3012	2921	47.00
10	A	3003	2912	7.76
11	A	2993	2904	33.38
12	A	2945	2857	52.85
13	A	1494	1449	2.22
14	A	1484	1439	6.22
15	A	1479	1435	4.36
16	A	1473	1428	5.66
17	A	1466	1422	4.24
18	A	1457	1413	1.94
19	A	1444	1401	3.63
20	A	1401	1359	1.52
21	A	1389	1348	4.94
22	A	1380	1339	1.20
23	A	1354	1314	3.68
24	A	1320	1281	2.99
25	A	1293	1254	12.61
26	A	1259	1221	7.72
27	A	1242	1204	23.71
28	A	1180	1144	1.50
29	A	1163	1128	4.29
30	A	1124	1090	3.30
31	A	1075	1043	80.51
32	A	1046	1015	4.95
33	A	1020	989	16.64
34	A	973	944	4.29
35	A	924	896	1.27
36	A	915	888	1.47
37	A	827	802	3.68
38	A	765	742	4.65
39	A	493	478	6.40
40	A	446	433	1.37
41	A	387	376	1.65
42	A	280	272	4.10
43	A	271	262	33.25
44	A	253	245	58.93
45	A	232	225	0.74
46	A	224	218	6.97
47	A	118	115	3.31
48	A	78	76	3.36

Unscaled Zero Point Vibrational Energy (zpe) 35989.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34909.5 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/cc-pVDZ

A	B	C
0.16423	0.07484	0.05610

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	1.691	-0.017
H2	-1.825	1.617	-0.341
H3	-0.771	1.952	1.056
H4	-0.298	2.518	-0.565
O5	-2.098	-0.865	-0.247
H6	-2.595	-1.576	0.180
C7	-0.814	-0.798	0.367
H8	-0.900	-0.631	1.462
H9	-0.262	-1.747	0.220
C10	-0.043	0.366	-0.259
H11	-0.021	0.177	-1.350
C12	2.313	-0.727	-0.178
H13	3.350	-0.564	0.159
H14	1.984	-1.692	0.240
H15	2.334	-0.833	-1.276
C16	1.410	0.435	0.248
H17	1.851	1.379	-0.118
H18	1.404	0.518	1.351

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0992	1.1048	1.1022	2.8853	3.7428	2.5182	2.7554	3.4837	1.5339	2.1536	3.9276	4.7064	4.3742	4.2000	2.5360	2.6490	2.8296
H2	1.0992		1.7823	1.7874	2.4987	3.3254	2.7126	3.0273	3.7516	2.1793	2.5191	4.7595	5.6384	5.0794	4.9176	3.4943	3.6909	3.8081
H3	1.1048	1.7823		1.7814	3.3750	4.0663	2.8351	2.6173	3.8258	2.1853	3.0823	4.2680	4.9110	4.6404	4.7794	2.7770	2.9299	2.6218
H4	1.1022	1.7874	1.7814		3.8449	4.7527	3.4827	3.7929	4.3362	2.1884	2.4841	4.1831	4.8298	4.8556	4.3202	2.8132	2.4727	3.2507
O5	2.8853	2.4987	3.3750	3.8449		0.9670	1.4248	2.1007	2.0893	2.3952	2.5717	4.4139	5.4710	4.1932	4.5502	3.7729	4.5434	4.0899
H6	3.7428	3.3254	4.0663	4.7527	0.9670		1.9524	2.3262	2.3394	3.2365	3.4694	4.9940	6.0303	4.5808	5.1933	4.4813	5.3463	4.6630
C7	2.5182	2.7126	2.8351	3.4827	1.4248	1.9524		1.1115	1.1072	1.5300	2.1274	3.1752	4.1754	2.9399	3.5514	2.5451	3.4748	2.7601
H8	2.7554	3.0273	2.6173	3.7929	2.1007	2.3262	1.1115		1.7877	2.1659	3.0549	3.6090	4.4453	3.3068	4.2427	2.8185	3.7553	2.5762
H9	3.4837	3.7516	3.8258	4.3362	2.0893	2.3394	1.1072	1.7877		2.1773	2.4945	2.7985	3.8012	2.2469	3.1328	2.7485	3.7878	3.0304
C10	1.5339	2.1793	2.1853	2.1884	2.3952	3.2365	1.5300	2.1659	2.1773		1.1070	2.5989	3.5428	2.9313	2.8504	1.5399	2.1524	2.1702
H11	2.1536	2.5191	3.0823	2.4841	2.5717	3.4694	2.1274	3.0549	2.4945	1.1070		2.7642	3.7669	3.1689	2.5642	2.1597	2.5427	3.0728
C12	3.9276	4.7595	4.2680	4.1831	4.4139	4.9940	3.1752	3.6090	2.7985	2.5989	2.7642		1.1021	1.1020	1.1035	1.5324	2.1569	2.1719
H13	4.7064	5.6384	4.9110	4.8298	5.4710	6.0303	4.1754	4.4453	3.8012	3.5428	3.7669	1.1021		1.7732	1.7789	2.1840	2.4693	2.5257
H14	4.3742	5.0794	4.6404	4.8556	4.1932	4.5808	2.9399	3.3068	2.2469	2.9313	3.1689	1.1020	1.7732		1.7777	2.2029	3.0943	2.5404
H15	4.2000	4.9176	4.7794	4.3202	4.5502	5.1933	3.5514	4.2427	3.1328	2.8504	2.5642	1.1035	1.7789	1.7777		2.1876	2.5432	3.0978
C16	2.5360	3.4943	2.7770	2.8132	3.7729	4.4813	2.5451	2.8185	2.7485	1.5399	2.1597	1.5324	2.1840	2.2029	2.1876		1.1043	1.1070
H17	2.6490	3.6909	2.9299	2.4727	4.5434	5.3463	3.4748	3.7553	3.7878	2.1524	2.5427	2.1569	2.4693	3.0943	2.5432	1.1043		1.7608
H18	2.8296	3.8081	2.6218	3.2507	4.0899	4.6630	2.7601	2.5762	3.0304	2.1702	3.0728	2.1719	2.5257	2.5404	3.0978	1.1070	1.7608

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	110.552	C1	C10	H11	108.187
C1	C10	C16	111.182	H2	C1	H3	107.934
H2	C1	H4	108.570	H2	C1	C10	110.638
H3	C1	H4	107.634	H3	C1	C10	110.771
H4	C1	C10	111.174	O5	C7	H8	111.240
O5	C7	H9	110.581	O5	C7	C10	108.260
H6	O5	C7	107.898	C7	C10	H11	106.457
C7	C10	C16	112.000	H8	C7	H9	107.357
H8	C7	C10	109.131	H9	C7	C10	110.269
C10	C16	C12	115.535	C10	C16	H17	107.835
C10	C16	H18	109.052	H11	C10	C16	108.249
C12	C16	H17	108.685	C12	C16	H18	109.696
H13	C12	H14	107.125	H13	C12	H15	107.522
H13	C12	C16	110.938	H14	C12	H15	107.426
H14	C12	C16	112.455	H15	C12	C16	111.135
H17	C16	H18	105.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.031
2	H	0.023
3	H	0.005
4	H	0.008
5	O	-0.264
6	H	0.136
7	C	0.172
8	H	-0.009
9	H	-0.004
10	C	-0.119
11	H	-0.010
12	C	-0.008
13	H	0.013
14	H	0.018
15	H	0.018
16	C	-0.009
17	H	0.001
18	H	-0.002

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

	x	y	z	Total
	0.282	-0.967	0.951	1.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.732	3.105	-2.414
y	3.105	-37.880	-1.517
z	-2.414	-1.517	-40.175

Traceless
	x	y	z
x	-0.704	3.105	-2.414
y	3.105	2.073	-1.517
z	-2.414	-1.517	-1.369

Polar
3z²-r²	-2.738
x²-y²	-1.851
xy	3.105
xz	-2.414
yz	-1.517

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

	x	y	z
x	10.049	-0.085	-0.054
y	-0.085	9.243	-0.120
z	-0.054	-0.120	8.127

<r²> (average value of r²) Å²

<r²>	217.242
(<r²>)^1/2	14.739

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

using model chemistry: B3LYP/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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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