CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.802163
Energy at 298.15K	-272.815389
HF Energy	-272.802163
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3599	5.47
2	A'	3059	2999	69.88
3	A'	3059	2999	87.79
4	A'	2990	2931	3.80
5	A'	2985	2927	66.04
6	A'	2959	2901	19.03
7	A'	2925	2868	57.49
8	A'	1528	1498	2.33
9	A'	1513	1483	6.29
10	A'	1511	1481	7.93
11	A'	1490	1461	1.92
12	A'	1452	1423	4.38
13	A'	1421	1394	2.41
14	A'	1364	1337	2.55
15	A'	1326	1300	28.77
16	A'	1242	1218	26.48
17	A'	1193	1170	3.73
18	A'	1116	1094	1.92
19	A'	1037	1017	94.84
20	A'	984	965	5.53
21	A'	943	925	13.57
22	A'	789	773	4.84
23	A'	550	539	1.26
24	A'	401	393	6.14
25	A'	323	317	5.41
26	A'	246	241	0.15
27	A'	214	209	1.98
28	A"	3057	2997	29.97
29	A"	3053	2993	1.01
30	A"	3031	2971	51.25
31	A"	2983	2924	53.67
32	A"	2951	2893	52.87
33	A"	1500	1470	0.65
34	A"	1488	1459	0.56
35	A"	1401	1373	4.66
36	A"	1358	1331	2.64
37	A"	1312	1286	0.42
38	A"	1237	1213	0.00
39	A"	1165	1142	4.50
40	A"	993	974	0.21
41	A"	958	939	0.00
42	A"	923	905	0.90
43	A"	789	774	0.00
44	A"	366	359	0.05
45	A"	282	276	111.79
46	A"	228	224	1.97
47	A"	102	100	0.01
48	A"	52	51	9.05

Unscaled Zero Point Vibrational Energy (zpe) 35760.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35059.5 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 B97D3/6-31G*

A	B	C
0.19879	0.06158	0.05521

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.201	-0.452	2.179
H2	1.201	-0.452	-2.179
H3	0.337	-1.735	-1.302
H4	0.337	-1.735	1.302
H5	2.109	-1.709	-1.303
H6	2.109	-1.709	1.303
H7	0.182	1.501	0.883
H8	0.182	1.501	-0.883
H9	-1.505	-0.346	-0.891
H10	-1.505	-0.346	0.891
C11	1.213	-1.071	-1.268
C12	1.213	-1.071	1.268
C13	0.079	0.851	0.000
C14	-1.343	0.290	0.000
H15	-3.143	1.047	0.000
O16	-2.240	1.407	0.000
H17	2.156	0.377	0.000
C18	1.213	-0.199	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		4.3571	3.8086	1.7787	3.8112	1.7802	2.5556	3.7723	4.0937	2.9985	3.5020	1.1006	2.7758	3.4305	5.0862	4.4773	2.5187	2.1933
H2	4.3571		1.7787	3.8086	1.7802	3.8112	3.7723	2.5556	2.9985	4.0937	1.1006	3.5020	2.7758	3.4305	5.0862	4.4773	2.5187	2.1933
H3	3.8086	1.7787		2.6031	1.7729	3.1508	3.9081	3.2671	2.3428	3.1827	1.1006	2.7954	2.9067	2.9350	4.6416	4.2672	3.0764	2.1963
H4	1.7787	3.8086	2.6031		3.1508	1.7729	3.2671	3.9081	3.1827	2.3428	2.7954	1.1006	2.9067	2.9350	4.6416	4.2672	3.0764	2.1963
H5	3.8112	1.7802	1.7729	3.1508		2.6063	4.3356	3.7672	3.8842	4.4422	1.1004	2.7968	3.5175	4.1960	6.0729	5.5066	2.4596	2.1865
H6	1.7802	3.8112	3.1508	1.7729	2.6063		3.7672	4.3356	4.4422	3.8842	2.7968	1.1004	3.5175	4.1960	6.0729	5.5066	2.4596	2.1865
H7	2.5556	3.7723	3.9081	3.2671	4.3356	3.7672		1.7669	3.0672	2.5015	3.5082	2.7974	1.1019	2.1387	3.4708	2.5800	2.4368	2.1755
H8	3.7723	2.5556	3.2671	3.9081	3.7672	4.3356	1.7669		2.5015	3.0672	2.7974	3.5082	1.1019	2.1387	3.4708	2.5800	2.4368	2.1755
H9	4.0937	2.9985	2.3428	3.1827	3.8842	4.4422	3.0672	2.5015		1.7827	2.8380	3.5463	2.1755	1.1066	2.3280	2.0998	3.8358	2.8641
H10	2.9985	4.0937	3.1827	2.3428	4.4422	3.8842	2.5015	3.0672	1.7827		3.5463	2.8380	2.1755	1.1066	2.3280	2.0998	3.8358	2.8641
C11	3.5020	1.1006	1.1006	2.7954	1.1004	2.7968	3.5082	2.7974	2.8380	3.5463		2.5367	2.5669	3.1610	5.0072	4.4355	2.1429	1.5392
C12	1.1006	3.5020	2.7954	1.1006	2.7968	1.1004	2.7974	3.5082	3.5463	2.8380	2.5367		2.5669	3.1610	5.0072	4.4355	2.1429	1.5392
C13	2.7758	2.7758	2.9067	2.9067	3.5175	3.5175	1.1019	1.1019	2.1755	2.1755	2.5669	2.5669		1.5279	3.2277	2.3842	2.1304	1.5457
C14	3.4305	3.4305	2.9350	2.9350	4.1960	4.1960	2.1387	2.1387	1.1066	1.1066	3.1610	3.1610	1.5279		1.9534	1.4333	3.4992	2.6021
H15	5.0862	5.0862	4.6416	4.6416	6.0729	6.0729	3.4708	3.4708	2.3280	2.3280	5.0072	5.0072	3.2277	1.9534		0.9727	5.3410	4.5311
O16	4.4773	4.4773	4.2672	4.2672	5.5066	5.5066	2.5800	2.5800	2.0998	2.0998	4.4355	4.4355	2.3842	1.4333	0.9727		4.5146	3.8084
H17	2.5187	2.5187	3.0764	3.0764	2.4596	2.4596	2.4368	2.4368	3.8358	3.8358	2.1429	2.1429	2.1304	3.4992	5.3410	4.5146		1.1041
C18	2.1933	2.1933	2.1963	2.1963	2.1865	2.1865	2.1755	2.1755	2.8641	2.8641	1.5392	1.5392	1.5457	2.6021	4.5311	3.8084	1.1041

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	107.771	H1	C12	H6	107.860
H1	C12	C18	111.401	H2	C11	H3	107.771
H2	C11	H5	107.860	H2	C11	C18	111.401
H3	C11	H5	107.215	H3	C11	C18	111.544
H4	C12	H6	107.215	H4	C12	C18	111.544
H5	C11	C18	110.859	H6	C12	C18	110.859
H7	C13	H8	106.415	H7	C13	C14	107.500
H7	C13	C18	109.378	H8	C13	C14	107.500
H8	C13	C18	109.378	H9	C14	H10	107.258
H9	C14	C13	110.401	H9	C14	O16	110.707
H10	C14	C13	110.401	H10	C14	O16	110.707
C11	C18	C12	111.090	C11	C18	C13	112.847
C11	C18	H17	106.923	C12	C18	C13	112.847
C12	C18	H17	106.923	C13	C14	O16	107.395
C13	C18	H17	105.698	C14	C13	C18	116.221
C14	O16	H15	107.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.147
2	H	0.147
3	H	0.144
4	H	0.144
5	H	0.145
6	H	0.145
7	H	0.146
8	H	0.146
9	H	0.123
10	H	0.123
11	C	-0.456
12	C	-0.456
13	C	-0.269
14	C	-0.053
15	H	0.384
16	O	-0.606
17	H	0.132
18	C	-0.085

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

	x	y	z	Total
	-0.352	-1.386	0.000	1.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.314	2.708	0.000
y	2.708	-43.220	0.000
z	0.000	0.000	-39.925

Traceless
	x	y	z
x	7.259	2.708	0.000
y	2.708	-6.100	0.000
z	0.000	0.000	-1.158

Polar
3z²-r²	-2.317
x²-y²	8.906
xy	2.708
xz	0.000
yz	0.000

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

	x	y	z
x	9.400	-0.749	0.000
y	-0.749	8.451	0.000
z	0.000	0.000	8.325

<r²> (average value of r²) Å²

<r²>	224.744
(<r²>)^1/2	14.991

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

using model chemistry: B97D3/6-31G*

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, 3-methyl-)

using model chemistry: B97D3/6-31G*

States and conformations

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