CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-50.112764
Energy at 298.15K	-50.126423
Nuclear repulsion energy	148.681944

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4161	3737	43.79
2	A	3309	2972	47.27
3	A	3288	2952	138.01
4	A	3274	2940	137.20
5	A	3269	2936	88.26
6	A	3250	2918	70.64
7	A	3240	2910	42.50
8	A	3226	2897	21.76
9	A	3216	2888	30.66
10	A	3209	2882	104.25
11	A	3201	2875	9.00
12	A	3195	2869	58.54
13	A	1659	1490	2.71
14	A	1639	1471	6.46
15	A	1635	1468	7.37
16	A	1629	1462	4.46
17	A	1624	1459	4.35
18	A	1616	1451	1.29
19	A	1599	1436	4.64
20	A	1559	1400	1.00
21	A	1548	1390	2.40
22	A	1520	1365	2.02
23	A	1487	1336	6.44
24	A	1442	1295	3.46
25	A	1411	1267	16.32
26	A	1378	1238	10.25
27	A	1352	1214	63.65
28	A	1279	1148	2.07
29	A	1273	1143	6.74
30	A	1206	1083	16.42
31	A	1179	1059	91.21
32	A	1113	999	0.19
33	A	1100	988	9.08
34	A	1047	941	2.93
35	A	999	897	1.71
36	A	975	876	0.46
37	A	880	790	3.95
38	A	806	724	3.59
39	A	521	468	9.54
40	A	469	421	2.16
41	A	409	367	2.39
42	A	300	269	90.57
43	A	291	262	30.78
44	A	265	238	29.91
45	A	238	214	2.05
46	A	233	209	0.23
47	A	121	109	5.02
48	A	72	65	4.59

Unscaled Zero Point Vibrational Energy (zpe) 38856.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34892.9 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/CEP-31G*

A	B	C
0.16292	0.07483	0.05588

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	1.709	-0.022
H2	-1.796	1.675	-0.388
H3	-0.801	1.936	1.048
H4	-0.255	2.531	-0.522
O5	-2.102	-0.868	-0.249
H6	-2.578	-1.598	0.128
C7	-0.820	-0.791	0.354
H8	-0.917	-0.628	1.433
H9	-0.287	-1.732	0.202
C10	-0.044	0.374	-0.277
H11	-0.013	0.197	-1.354
C12	2.317	-0.729	-0.174
H13	3.343	-0.554	0.158
H14	1.995	-1.682	0.249
H15	2.331	-0.833	-1.261
C16	1.406	0.440	0.256
H17	1.854	1.370	-0.100
H18	1.390	0.510	1.348

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0881	1.0939	1.0922	2.9084	3.7709	2.5279	2.7562	3.4818	1.5417	2.1535	3.9377	4.6995	4.3854	4.1979	2.5357	2.6488	2.8263
H2	1.0881		1.7666	1.7675	2.5652	3.4049	2.7540	3.0646	3.7729	2.1855	2.5100	4.7688	5.6283	5.1044	4.9075	3.4919	3.6741	3.8108
H3	1.0939	1.7666		1.7653	3.3521	4.0615	2.8137	2.5953	3.7990	2.1833	3.0684	4.2790	4.9154	4.6420	4.7752	2.7806	2.9466	2.6309
H4	1.0922	1.7675	1.7653		3.8774	4.7817	3.4808	3.7731	4.3236	2.1806	2.4893	4.1664	4.7880	4.8381	4.3063	2.7811	2.4439	3.2076
O5	2.9084	2.5652	3.3521	3.8774		0.9498	1.4189	2.0707	2.0603	2.4039	2.5924	4.4216	5.4687	4.2070	4.5470	3.7775	4.5476	4.0789
H6	3.7709	3.4049	4.0615	4.7817	0.9498		1.9481	2.3241	2.2964	3.2366	3.4642	4.9806	6.0119	4.5757	5.1587	4.4768	5.3391	4.6553
C7	2.5279	2.7540	2.8137	3.4808	1.4189	1.9481		1.0956	1.0920	1.5348	2.1313	3.1809	4.1734	2.9546	3.5403	2.5448	3.4673	2.7495
H8	2.7562	3.0646	2.5953	3.7731	2.0707	2.3241	1.0956		1.7693	2.1654	3.0438	3.6123	4.4471	3.3162	4.2247	2.8143	3.7443	2.5733
H9	3.4818	3.7729	3.7990	4.3236	2.0603	2.2964	1.0920	1.7693		2.1733	2.4934	2.8153	3.8157	2.2831	3.1307	2.7540	3.7811	3.0244
C10	1.5417	2.1855	2.1833	2.1806	2.4039	3.2366	1.5348	2.1654	2.1733		1.0923	2.6076	3.5383	2.9434	2.8397	1.5459	2.1507	2.1711
H11	2.1535	2.5100	3.0684	2.4893	2.5924	3.4642	2.1313	3.0438	2.4934	1.0923		2.7708	3.7562	3.1832	2.5613	2.1599	2.5367	3.0605
C12	3.9377	4.7688	4.2790	4.1664	4.4216	4.9806	3.1809	3.6123	2.8153	2.6076	2.7708		1.0920	1.0914	1.0928	1.5430	2.1507	2.1699
H13	4.6995	5.6283	4.9154	4.7880	5.4687	6.0119	4.1734	4.4471	3.8157	3.5383	3.7562	1.0920		1.7593	1.7650	2.1796	2.4471	2.5226
H14	4.3854	5.1044	4.6420	4.8381	4.2070	4.5757	2.9546	3.3162	2.2831	2.9434	3.1832	1.0914	1.7593		1.7647	2.2029	3.0758	2.5259
H15	4.1979	4.9075	4.7752	4.3063	4.5470	5.1587	3.5403	4.2247	3.1307	2.8397	2.5613	1.0928	1.7650	1.7647		2.1861	2.5358	3.0817
C16	2.5357	3.4919	2.7806	2.7811	3.7775	4.4768	2.5448	2.8143	2.7540	1.5459	2.1599	1.5430	2.1796	2.2029	2.1861		1.0922	1.0942
H17	2.6488	3.6741	2.9466	2.4439	4.5476	5.3391	3.4673	3.7443	3.7811	2.1507	2.5367	2.1507	2.4471	3.0758	2.5358	1.0922		1.7473
H18	2.8263	3.8108	2.6309	3.2076	4.0789	4.6553	2.7495	2.5733	3.0244	2.1711	3.0605	2.1699	2.5226	2.5259	3.0817	1.0942	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	110.509	C1	C10	H11	108.485
C1	C10	C16	110.418	H2	C1	H3	108.119
H2	C1	H4	108.317	H2	C1	C10	111.240
H3	C1	H4	107.709	H3	C1	C10	110.725
H4	C1	C10	110.609	O5	C7	H8	110.212
O5	C7	H9	109.585	O5	C7	C10	108.888
H6	O5	C7	109.052	C7	C10	H11	107.243
C7	C10	C16	111.388	H8	C7	H9	107.946
H8	C7	C10	109.685	H9	C7	C10	110.519
C10	C16	C12	115.162	C10	C16	H17	107.982
C10	C16	H18	109.449	H11	C10	C16	108.684
C12	C16	H17	108.182	C12	C16	H18	109.558
H13	C12	H14	107.372	H13	C12	H15	107.774
H13	C12	C16	110.449	H14	C12	H15	107.796
H14	C12	C16	112.348	H15	C12	C16	110.913
H17	C16	H18	106.105

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.379
2	H	0.170
3	H	0.079
4	H	0.111
5	O	-0.594
6	H	0.420
7	C	-0.151
8	H	0.080
9	H	0.108
10	C	0.073
11	H	0.091
12	C	-0.329
13	H	0.136
14	H	0.089
15	H	0.101
16	C	-0.192
17	H	0.104
18	H	0.082

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

	x	y	z	Total
	0.616	-1.086	1.163	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.911	3.527	-2.842
y	3.527	-37.375	-1.760
z	-2.842	-1.760	-39.836

Traceless
	x	y	z
x	-2.306	3.527	-2.842
y	3.527	2.998	-1.760
z	-2.842	-1.760	-0.692

Polar
3z²-r²	-1.385
x²-y²	-3.536
xy	3.527
xz	-2.842
yz	-1.760

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

	x	y	z
x	8.820	-0.146	-0.028
y	-0.146	8.172	-0.085
z	-0.028	-0.085	7.090

<r²> (average value of r²) Å²

<r²>	180.614
(<r²>)^1/2	13.439

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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