CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-272.116633
Energy at 298.15K	-272.130135
HF Energy	-271.200230
Nuclear repulsion energy	259.206910

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3648	24.02
2	A	3246	3040	13.49
3	A	3226	3021	36.80
4	A	3217	3013	30.21
5	A	3207	3003	32.85
6	A	3163	2962	21.21
7	A	3133	2934	97.43
8	A	3125	2927	5.99
9	A	3120	2922	19.86
10	A	3114	2916	12.70
11	A	3107	2910	11.39
12	A	3060	2866	46.07
13	A	1581	1481	2.25
14	A	1568	1469	3.97
15	A	1566	1467	8.46
16	A	1560	1461	3.99
17	A	1553	1454	5.61
18	A	1542	1444	0.85
19	A	1496	1401	3.80
20	A	1467	1373	1.97
21	A	1455	1363	4.37
22	A	1436	1345	1.00
23	A	1404	1314	2.61
24	A	1369	1282	2.05
25	A	1339	1254	7.86
26	A	1302	1219	0.38
27	A	1279	1197	34.10
28	A	1227	1149	0.74
29	A	1212	1135	6.16
30	A	1160	1086	7.65
31	A	1108	1038	74.70
32	A	1086	1017	2.88
33	A	1056	989	20.32
34	A	1007	943	4.30
35	A	956	895	1.82
36	A	950	890	1.38
37	A	851	797	3.83
38	A	786	736	4.24
39	A	508	476	6.88
40	A	452	423	1.65
41	A	404	378	2.41
42	A	294	275	6.23
43	A	274	256	77.98
44	A	253	237	32.90
45	A	240	225	5.75
46	A	225	211	1.67
47	A	123	115	3.61
48	A	75	70	4.90

Unscaled Zero Point Vibrational Energy (zpe) 37386.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35012.0 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 MP2/6-31G**

A	B	C
0.16763	0.07628	0.05693

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.798	1.666	0.005
H2	-1.820	1.606	-0.361
H3	-0.831	1.856	1.079
H4	-0.304	2.513	-0.471
O5	-2.091	-0.850	-0.214
H6	-2.546	-1.604	0.178
C7	-0.772	-0.815	0.331
H8	-0.798	-0.695	1.423
H9	-0.242	-1.746	0.110
C10	-0.042	0.371	-0.280
H11	-0.023	0.209	-1.363
C12	2.291	-0.722	-0.152
H13	3.326	-0.532	0.131
H14	1.981	-1.640	0.345
H15	2.266	-0.899	-1.228
C16	1.402	0.462	0.221
H17	1.841	1.375	-0.187
H18	1.393	0.590	1.308

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0869	1.0920	1.0902	2.8365	3.7111	2.5019	2.7544	3.4586	1.5258	2.1430	3.9076	4.6749	4.3323	4.1815	2.5174	2.6621	2.7668
H2	1.0869		1.7655	1.7700	2.4748	3.3342	2.7270	3.0862	3.7349	2.1658	2.4865	4.7290	5.5940	5.0480	4.8702	3.4683	3.6723	3.7601
H3	1.0920	1.7655		1.7646	3.2528	3.9651	2.7739	2.5743	3.7763	2.1616	3.0542	4.2316	4.8865	4.5461	4.7434	2.7687	2.9955	2.5684
H4	1.0902	1.7700	1.7646		3.8165	4.7321	3.4548	3.7584	4.2991	2.1662	2.4861	4.1594	4.7760	4.8098	4.3378	2.7561	2.4444	3.1210
O5	2.8365	2.4748	3.2528	3.8165		0.9639	1.4275	2.0920	2.0804	2.3854	2.5917	4.3841	5.4369	4.1854	4.4735	3.7562	4.5179	4.0649
H6	3.7111	3.3342	3.9651	4.7321	0.9639		1.9479	2.3309	2.3102	3.2213	3.4680	4.9282	5.9695	4.5308	5.0628	4.4562	5.3157	4.6481
C7	2.5019	2.7270	2.7739	3.4548	1.4275	1.9479		1.0988	1.0945	1.5202	2.1164	3.1023	4.1125	2.8743	3.4157	2.5235	3.4487	2.7592
H8	2.7544	3.0862	2.5743	3.7584	2.0920	2.3309	1.0988		1.7713	2.1464	3.0299	3.4675	4.3246	3.1272	4.0567	2.7613	3.7210	2.5424
H9	3.4586	3.7349	3.7763	4.2991	2.0804	2.3102	1.0945	1.7713		2.1621	2.4580	2.7446	3.7686	2.2377	2.9661	2.7549	3.7646	3.0925
C10	1.5258	2.1658	2.1616	2.1662	2.3854	3.2213	1.5202	2.1464	2.1621		1.0954	2.5800	3.5114	2.9205	2.8002	1.5314	2.1366	2.1512
H11	2.1430	2.4865	3.0542	2.4861	2.5917	3.4680	2.1164	3.0299	2.4580	1.0954		2.7726	3.7410	3.2173	2.5466	2.1452	2.4933	3.0465
C12	3.9076	4.7290	4.2316	4.1594	4.3841	4.9282	3.1023	3.4675	2.7446	2.5800	2.7726		1.0896	1.0888	1.0904	1.5267	2.1456	2.1587
H13	4.6749	5.5940	4.8865	4.7760	5.4369	5.9695	4.1125	4.3246	3.7686	3.5114	3.7410	1.0896		1.7555	1.7618	2.1672	2.4383	2.5263
H14	4.3323	5.0480	4.5461	4.8098	4.1854	4.5308	2.8743	3.1272	2.2377	2.9205	3.2173	1.0888	1.7555		1.7614	2.1837	3.0654	2.4997
H15	4.1815	4.8702	4.7434	4.3378	4.4735	5.0628	3.4157	4.0567	2.9661	2.8002	2.5466	1.0904	1.7618	1.7614		2.1669	2.5369	3.0674
C16	2.5174	3.4683	2.7687	2.7561	3.7562	4.4562	2.5235	2.7613	2.7549	1.5314	2.1452	1.5267	2.1672	2.1837	2.1669		1.0927	1.0947
H17	2.6621	3.6723	2.9955	2.4444	4.5179	5.3157	3.4487	3.7210	3.7646	2.1366	2.4933	2.1456	2.4383	3.0654	2.5369	1.0927		1.7473
H18	2.7668	3.7601	2.5684	3.1210	4.0649	4.6481	2.7592	2.5424	3.0925	2.1512	3.0465	2.1587	2.5263	2.4997	3.0674	1.0947	1.7473

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	110.443	C1	C10	H11	108.567
C1	C10	C16	110.861	H2	C1	H3	108.247
H2	C1	H4	108.786	H2	C1	C10	110.865
H3	C1	H4	107.928	H3	C1	C10	110.224
H4	C1	C10	110.702	O5	C7	H8	111.136
O5	C7	H9	110.466	O5	C7	C10	107.999
H6	O5	C7	107.495	C7	C10	H11	106.896
C7	C10	C16	111.569	H8	C7	H9	107.719
H8	C7	C10	109.017	H9	C7	C10	110.507
C10	C16	C12	115.060	C10	C16	H17	107.849
C10	C16	H18	108.858	H11	C10	C16	108.355
C12	C16	H17	108.869	C12	C16	H18	109.779
H13	C12	H14	107.395	H13	C12	H15	107.831
H13	C12	C16	110.760	H14	C12	H15	107.860
H14	C12	C16	112.136	H15	C12	C16	110.682
H17	C16	H18	106.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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, 2-methyl-)

using model chemistry: MP2/6-31G**

States and conformations

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