CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.385136
Energy at 298.15K	-269.397857
Nuclear repulsion energy	251.078457

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3221	59.38
2	A	3377	3124	6.39
3	A	3374	3122	1.63
4	A	3371	3119	5.05
5	A	3369	3117	4.01
6	A	3328	3079	3.96
7	A	3255	3012	8.19
8	A	3227	2986	5.74
9	A	3211	2971	4.18
10	A	3207	2967	3.94
11	A	3191	2953	25.47
12	A	3099	2867	21.18
13	A	1656	1532	2.00
14	A	1649	1526	1.33
15	A	1648	1525	3.21
16	A	1639	1516	3.18
17	A	1631	1509	3.73
18	A	1627	1506	0.33
19	A	1553	1437	4.57
20	A	1532	1417	0.22
21	A	1514	1400	0.36
22	A	1468	1358	4.11
23	A	1439	1331	3.49
24	A	1397	1293	5.48
25	A	1370	1268	4.61
26	A	1321	1222	15.21
27	A	1285	1189	1.55
28	A	1230	1138	1.35
29	A	1185	1096	3.43
30	A	1166	1078	3.47
31	A	1084	1003	0.59
32	A	1079	999	2.40
33	A	1061	982	16.46
34	A	1030	953	7.88
35	A	961	890	1.32
36	A	942	872	0.64
37	A	852	789	1.80
38	A	793	734	6.31
39	A	479	443	1.62
40	A	435	402	0.78
41	A	381	353	2.15
42	A	305	283	51.32
43	A	252	233	2.01
44	A	241	223	2.22
45	A	215	199	0.19
46	A	201	186	2.26
47	A	98	90	0.61
48	A	79	73	2.65

Unscaled Zero Point Vibrational Energy (zpe) 38143.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35290.6 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 BLYP/STO-3G

A	B	C
0.15891	0.07072	0.05336

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.792	1.722	-0.006
H2	-1.846	1.626	-0.339
H3	-0.786	1.965	1.075
H4	-0.316	2.557	-0.558
O5	-2.187	-0.842	-0.252
H6	-2.617	-1.656	0.244
C7	-0.828	-0.835	0.365
H8	-0.873	-0.697	1.481
H9	-0.279	-1.797	0.170
C10	-0.028	0.372	-0.276
H11	0.005	0.205	-1.378
C12	2.368	-0.747	-0.188
H13	3.406	-0.592	0.169
H14	2.004	-1.710	0.221
H15	2.390	-0.824	-1.294
C16	1.457	0.448	0.265
H17	1.908	1.397	-0.100
H18	1.439	0.501	1.376

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1086	1.1088	1.1085	2.9288	3.8466	2.5837	2.8406	3.5599	1.5742	2.1952	4.0144	4.7972	4.4329	4.2740	2.5989	2.7216	2.8941
H2	1.1086		1.7994	1.8038	2.4931	3.4210	2.7546	3.1072	3.7983	2.2088	2.5545	4.8383	5.7237	5.1249	4.9856	3.5579	3.7684	3.8717
H3	1.1088	1.7994		1.7994	3.4068	4.1415	2.8891	2.6944	3.9022	2.2224	3.1216	4.3475	4.9935	4.6930	4.8458	2.8264	2.9938	2.6797
H4	1.1085	1.8038	1.7994		3.8920	4.8665	3.5526	3.8804	4.4146	2.2222	2.5122	4.2733	4.9301	4.9197	4.3935	2.8756	2.5503	3.3234
O5	2.9288	2.4931	3.4068	3.8920		1.0455	1.4926	2.1799	2.1745	2.4764	2.6773	4.5564	5.6146	4.3061	4.6938	3.9002	4.6700	4.1952
H6	3.8466	3.4210	4.1415	4.8665	1.0455		1.9715	2.3427	2.3426	3.3286	3.6009	5.0852	6.1165	4.6212	5.3029	4.5850	5.4693	4.7305
C7	2.5837	2.7546	2.8891	3.5526	1.4926	1.9715		1.1253	1.1242	1.5834	2.1941	3.2449	4.2458	2.9679	3.6204	2.6228	3.5619	2.8187
H8	2.8406	3.1072	2.6944	3.8804	2.1799	2.3427	1.1253		1.8110	2.2235	3.1240	3.6461	4.4771	3.3005	4.2853	2.8673	3.8240	2.6060
H9	3.5599	3.7983	3.9022	4.4146	2.1745	2.3426	1.1242	1.8110		2.2281	2.5463	2.8705	3.8775	2.2858	3.1959	2.8399	3.8809	3.1123
C10	1.5742	2.2088	2.2224	2.2222	2.4764	3.3286	1.5834	2.2235	2.2281		1.1150	2.6464	3.5952	2.9520	2.8837	1.5829	2.1986	2.2132
H11	2.1952	2.5545	3.1216	2.5122	2.6773	3.6009	2.1941	3.1240	2.5463	1.1150		2.8115	3.8206	3.1968	2.5986	2.2060	2.5840	3.1187
C12	4.0144	4.8383	4.3475	4.2733	4.5564	5.0852	3.2449	3.6461	2.8705	2.6464	2.8115		1.1089	1.1080	1.1087	1.5698	2.1949	2.2066
H13	4.7972	5.7237	4.9935	4.9301	5.6146	6.1165	4.2458	4.4771	3.8775	3.5952	3.8206	1.1089		1.7940	1.7969	2.2117	2.5050	2.5542
H14	4.4329	5.1249	4.6930	4.9197	4.3061	4.6212	2.9679	3.3005	2.2858	2.9520	3.1968	1.1080	1.7940		1.7967	2.2275	3.1257	2.5585
H15	4.2740	4.9856	4.8458	4.3935	4.6938	5.3029	3.6204	4.2853	3.1959	2.8837	2.5986	1.1087	1.7969	1.7967		2.2182	2.5679	3.1291
C16	2.5989	3.5579	2.8264	2.8756	3.9002	4.5850	2.6228	2.8673	2.8399	1.5829	2.2060	1.5698	2.2117	2.2275	2.2182		1.1123	1.1125
H17	2.7216	3.7684	2.9938	2.5503	4.6700	5.4693	3.5619	3.8240	3.8809	2.1986	2.5840	2.1949	2.5050	3.1257	2.5679	1.1123		1.7894
H18	2.8941	3.8717	2.6797	3.3234	4.1952	4.7305	2.8187	2.6060	3.1123	2.2132	3.1187	2.2066	2.5542	2.5585	3.1291	1.1125	1.7894

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	109.820	C1	C10	H11	108.216
C1	C10	C16	110.810	H2	C1	H3	108.487
H2	C1	H4	108.888	H2	C1	C10	109.609
H3	C1	H4	108.491	H3	C1	C10	110.656
H4	C1	C10	110.657	O5	C7	H8	111.989
O5	C7	H9	111.622	O5	C7	C10	107.201
H6	O5	C7	100.447	C7	C10	H11	107.536
C7	C10	C16	111.862	H8	C7	H9	107.237
H8	C7	C10	109.177	H9	C7	C10	109.594
C10	C16	C12	114.150	C10	C16	H17	108.052
C10	C16	H18	109.147	H11	C10	C16	108.462
C12	C16	H17	108.637	C12	C16	H18	109.523
H13	C12	H14	108.043	H13	C12	H15	108.245
H13	C12	C16	110.116	H14	C12	H15	108.295
H14	C12	C16	111.402	H15	C12	C16	110.638
H17	C16	H18	107.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	H	0.080
3	H	0.066
4	H	0.067
5	O	-0.224
6	H	0.151
7	C	-0.057
8	H	0.054
9	H	0.056
10	C	-0.047
11	H	0.068
12	C	-0.213
13	H	0.071
14	H	0.068
15	H	0.070
16	C	-0.127
17	H	0.068
18	H	0.065

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

	x	y	z	Total
	0.414	-0.730	0.802	1.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.520	2.119	-1.897
y	2.119	-34.940	-1.140
z	-1.897	-1.140	-36.749

Traceless
	x	y	z
x	-1.676	2.119	-1.897
y	2.119	2.195	-1.140
z	-1.897	-1.140	-0.518

Polar
3z²-r²	-1.037
x²-y²	-2.580
xy	2.119
xz	-1.897
yz	-1.140

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

	x	y	z
x	5.532	0.278	0.001
y	0.278	4.790	-0.177
z	0.001	-0.177	4.060

<r²> (average value of r²) Å²

<r²>	224.666
(<r²>)^1/2	14.989

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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