CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-273.014205
Energy at 298.15K	-273.027411
HF Energy	-273.014205
Nuclear repulsion energy	255.758928

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3667	13.32
2	A'	3099	2991	53.16
3	A'	3097	2989	87.95
4	A'	3029	2923	2.44
5	A'	3026	2920	61.26
6	A'	3006	2901	12.97
7	A'	2968	2864	49.71
8	A'	1535	1481	1.17
9	A'	1521	1467	4.45
10	A'	1519	1466	7.34
11	A'	1497	1444	1.57
12	A'	1457	1406	4.08
13	A'	1427	1377	1.76
14	A'	1370	1322	2.63
15	A'	1331	1285	25.05
16	A'	1243	1200	24.36
17	A'	1204	1162	2.91
18	A'	1120	1081	0.42
19	A'	1057	1020	94.87
20	A'	994	960	4.82
21	A'	951	918	10.11
22	A'	794	766	4.18
23	A'	545	526	1.27
24	A'	387	374	5.98
25	A'	312	301	4.12
26	A'	239	231	0.13
27	A'	198	191	1.76
28	A"	3097	2989	23.73
29	A"	3092	2983	2.94
30	A"	3068	2961	47.34
31	A"	3024	2918	46.07
32	A"	2995	2890	41.73
33	A"	1508	1456	0.48
34	A"	1497	1445	0.49
35	A"	1405	1356	3.38
36	A"	1367	1320	2.62
37	A"	1317	1270	0.31
38	A"	1240	1196	0.00
39	A"	1176	1135	4.55
40	A"	996	961	0.22
41	A"	960	927	0.01
42	A"	919	887	0.64
43	A"	783	755	0.00
44	A"	349	337	0.00
45	A"	275	266	97.27
46	A"	225	217	1.46
47	A"	99	95	0.03
48	A"	61	59	8.02

Unscaled Zero Point Vibrational Energy (zpe) 36090.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34827.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.19975	0.06188	0.05545

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.210	-0.452	2.172
H2	1.210	-0.452	-2.172
H3	0.332	-1.723	-1.307
H4	0.332	-1.723	1.307
H5	2.097	-1.710	-1.295
H6	2.097	-1.710	1.295
H7	0.178	1.495	0.879
H8	0.178	1.495	-0.879
H9	-1.509	-0.344	-0.888
H10	-1.509	-0.344	0.888
C11	1.210	-1.068	-1.266
C12	1.210	-1.068	1.266
C13	0.075	0.847	0.000
C14	-1.343	0.286	0.000
H15	-3.126	1.062	0.000
O16	-2.225	1.405	0.000
H17	2.146	0.377	0.000
C18	1.210	-0.198	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		4.3449	3.8068	1.7712	3.7934	1.7716	2.5557	3.7648	4.0958	3.0098	3.4933	1.0958	2.7741	3.4327	5.0814	4.4693	2.5065	2.1873
H2	4.3449		1.7712	3.8068	1.7716	3.7934	3.7648	2.5557	3.0098	4.0958	1.0958	3.4933	2.7741	3.4327	5.0814	4.4693	2.5065	2.1873
H3	3.8068	1.7712		2.6133	1.7655	3.1439	3.8939	3.2505	2.3385	3.1796	1.0962	2.7963	2.8948	2.9238	4.6286	4.2468	3.0676	2.1922
H4	1.7712	3.8068	2.6133		3.1439	1.7655	3.2505	3.8939	3.1796	2.3385	2.7963	1.0962	2.8948	2.9238	4.6286	4.2468	3.0676	2.1922
H5	3.7934	1.7716	1.7655	3.1439		2.5896	4.3227	3.7591	3.8781	4.4316	1.0956	2.7853	3.5074	4.1825	6.0536	5.4833	2.4564	2.1797
H6	1.7716	3.7934	3.1439	1.7655	2.5896		3.7591	4.3227	4.4316	3.8781	2.7853	1.0956	3.5074	4.1825	6.0536	5.4833	2.4564	2.1797
H7	2.5557	3.7648	3.8939	3.2505	4.3227	3.7591		1.7589	3.0581	2.4957	3.4985	2.7903	1.0973	2.1326	3.4465	2.5605	2.4289	2.1690
H8	3.7648	2.5557	3.2505	3.8939	3.7591	4.3227	1.7589		2.4957	3.0581	2.7903	3.4985	1.0973	2.1326	3.4465	2.5605	2.4289	2.1690
H9	4.0958	3.0098	2.3385	3.1796	3.8781	4.4316	3.0581	2.4957		1.7761	2.8393	3.5439	2.1722	1.1013	2.3193	2.0882	3.8303	2.8642
H10	3.0098	4.0958	3.1796	2.3385	4.4316	3.8781	2.4957	3.0581	1.7761		3.5439	2.8393	2.1722	1.1013	2.3193	2.0882	3.8303	2.8642
C11	3.4933	1.0958	1.0962	2.7963	1.0956	2.7853	3.4985	2.7903	2.8393	3.5439		2.5322	2.5608	3.1546	4.9942	4.4183	2.1373	1.5365
C12	1.0958	3.4933	2.7963	1.0962	2.7853	1.0956	2.7903	3.4985	3.5439	2.8393	2.5322		2.5608	3.1546	4.9942	4.4183	2.1373	1.5365
C13	2.7741	2.7741	2.8948	2.8948	3.5074	3.5074	1.0973	1.0973	2.1722	2.1722	2.5608	2.5608		1.5253	3.2091	2.3677	2.1234	1.5420
C14	3.4327	3.4327	2.9238	2.9238	4.1825	4.1825	2.1326	2.1326	1.1013	1.1013	3.1546	3.1546	1.5253		1.9451	1.4256	3.4902	2.5979
H15	5.0814	5.0814	4.6286	4.6286	6.0536	6.0536	3.4465	3.4465	2.3193	2.3193	4.9942	4.9942	3.2091	1.9451		0.9643	5.3169	4.5154
O16	4.4693	4.4693	4.2468	4.2468	5.4833	5.4833	2.5605	2.5605	2.0882	2.0882	4.4183	4.4183	2.3677	1.4256	0.9643		4.4909	3.7907
H17	2.5065	2.5065	3.0676	3.0676	2.4564	2.4564	2.4289	2.4289	3.8303	3.8303	2.1373	2.1373	2.1234	3.4902	5.3169	4.4909		1.0987
C18	2.1873	2.1873	2.1922	2.1922	2.1797	2.1797	2.1690	2.1690	2.8642	2.8642	1.5365	1.5365	1.5420	2.5979	4.5154	3.7907	1.0987

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	107.805	H1	C12	H6	107.887
H1	C12	C18	111.294	H2	C11	H3	107.805
H2	C11	H5	107.887	H2	C11	C18	111.294
H3	C11	H5	107.312	H3	C11	C18	111.658
H4	C12	H6	107.312	H4	C12	C18	111.658
H5	C11	C18	110.702	H6	C12	C18	110.702
H7	C13	H8	106.539	H7	C13	C14	107.694
H7	C13	C18	109.375	H8	C13	C14	107.694
H8	C13	C18	109.375	H9	C14	H10	107.489
H9	C14	C13	110.550	H9	C14	O16	110.811
H10	C14	C13	110.550	H10	C14	O16	110.811
C11	C18	C12	110.981	C11	C18	C13	112.572
C11	C18	H17	107.233	C12	C18	C13	112.572
C12	C18	H17	107.233	C13	C14	O16	106.664
C13	C18	H17	105.822	C14	C13	C18	115.765
C14	O16	H15	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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