CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-272.811634
Energy at 298.15K	-272.825096
Nuclear repulsion energy	263.026126

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3520	2.61
2	A	3174	3040	13.42
3	A	3157	3024	25.51
4	A	3142	3009	36.47
5	A	3129	2997	89.57
6	A	3127	2995	15.20
7	A	3119	2988	10.88
8	A	3051	2922	14.19
9	A	3049	2920	68.86
10	A	3043	2915	22.01
11	A	3041	2912	7.77
12	A	2983	2856	44.76
13	A	1560	1494	9.88
14	A	1550	1485	6.14
15	A	1540	1475	15.80
16	A	1536	1471	6.36
17	A	1532	1467	2.33
18	A	1529	1465	5.37
19	A	1463	1401	7.62
20	A	1450	1389	20.35
21	A	1441	1380	12.71
22	A	1431	1371	0.88
23	A	1391	1332	3.74
24	A	1372	1314	6.19
25	A	1362	1304	4.11
26	A	1289	1234	20.19
27	A	1223	1171	4.63
28	A	1200	1149	12.19
29	A	1165	1115	3.85
30	A	1110	1063	56.64
31	A	1090	1044	39.49
32	A	1021	978	8.74
33	A	993	951	1.90
34	A	963	923	1.60
35	A	959	918	21.53
36	A	899	861	18.62
37	A	800	766	2.15
38	A	529	507	4.33
39	A	464	444	9.44
40	A	414	397	1.35
41	A	371	355	5.77
42	A	363	348	3.69
43	A	283	271	15.87
44	A	279	267	137.56
45	A	239	229	1.34
46	A	224	214	0.22
47	A	212	203	0.56
48	A	81	78	2.31

Unscaled Zero Point Vibrational Energy (zpe) 36508.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34964.3 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 B3PW91/6-31G

A	B	C
0.14439	0.09903	0.06393

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.557	-1.168	0.067
H2	-2.525	-1.132	-0.447
H3	-1.053	-2.101	-0.195
H4	-1.751	-1.174	1.148
C5	1.648	1.077	-0.056
H6	1.297	2.042	0.324
H7	2.645	0.904	0.368
H8	1.747	1.142	-1.145
O9	1.254	-1.332	-0.138
H10	2.134	-1.471	0.259
C11	0.700	-0.060	0.318
H12	0.575	-0.089	1.415
C13	-0.693	0.040	-0.322
H14	-0.536	0.017	-1.411
C15	-1.397	1.354	0.050
H16	-1.489	1.455	1.140
H17	-0.868	2.234	-0.330
H18	-2.410	1.370	-0.368

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0964	1.0923	1.0986	3.9153	4.3035	4.6952	4.2104	2.8236	3.7091	2.5270	2.7443	1.5355	2.1523	2.5271	2.8350	3.4941	2.7132
H2	1.0964		1.7808	1.7730	4.7380	5.0280	5.6163	4.8904	3.7973	4.7251	3.4836	3.7642	2.1788	2.4917	2.7747	3.2069	3.7538	2.5065
H3	1.0923	1.7808		1.7755	4.1729	4.7912	4.7978	4.3888	2.4324	3.2803	2.7386	3.0481	2.1747	2.4965	3.4804	3.8231	4.3411	3.7314
H4	1.0986	1.7730	1.7755		4.2510	4.5070	4.9250	4.7815	3.2731	3.9973	2.8173	2.5809	2.1802	3.0732	2.7781	2.6415	3.8181	3.0338
C5	3.9153	4.7380	4.1729	4.2510		1.0944	1.0977	1.0955	2.4423	2.6136	1.5272	2.1624	2.5740	2.7800	3.0588	3.3777	2.7825	4.0798
H6	4.3035	5.0280	4.7912	4.5070	1.0944		1.7651	1.7807	3.4053	3.6120	2.1852	2.5008	2.8958	3.2360	2.7940	2.9615	2.2703	3.8302
H7	4.6952	5.6163	4.7978	4.9250	1.0977	1.7651		1.7753	2.6808	2.4313	2.1716	2.5236	3.5163	3.7510	4.0795	4.2414	3.8213	5.1295
H8	4.2104	4.8904	4.3888	4.7815	1.0955	1.7807	1.7753		2.7161	2.9919	2.1643	3.0735	2.8014	2.5593	3.3702	3.9736	2.9489	4.2350
O9	2.8236	3.7973	2.4324	3.2731	2.4423	3.4053	2.6808	2.7161		0.9759	1.4603	2.1018	2.3887	2.5776	3.7779	4.1134	4.1539	4.5582
H10	3.7091	4.7251	3.2803	3.9973	2.6136	3.6120	2.4313	2.9919	0.9759		2.0132	2.3826	3.2580	3.4837	4.5268	4.7394	4.8053	5.3960
C11	2.5270	3.4836	2.7386	2.8173	1.5272	2.1852	2.1716	2.1643	1.4603	2.0132		1.1046	1.5359	2.1268	2.5427	2.7854	2.8533	3.4908
H12	2.7443	3.7642	3.0481	2.5809	2.1624	2.5008	2.5236	3.0735	2.1018	2.3826	1.1046		2.1547	3.0389	2.7992	2.5923	3.2449	3.7712
C13	1.5355	2.1788	2.1747	2.1802	2.5740	2.8958	3.5163	2.8014	2.3887	3.2580	1.5359	2.1547		1.1008	1.5360	2.1843	2.2011	2.1725
H14	2.1523	2.4917	2.4965	3.0732	2.7800	3.2360	3.7510	2.5593	2.5776	3.4837	2.1268	3.0389	1.1008		2.1591	3.0792	2.4885	2.5357
C15	2.5271	2.7747	3.4804	2.7781	3.0588	2.7940	4.0795	3.3702	3.7779	4.5268	2.5427	2.7992	1.5360	2.1591		1.0984	1.0951	1.0959
H16	2.8350	3.2069	3.8231	2.6415	3.3777	2.9615	4.2414	3.9736	4.1134	4.7394	2.7854	2.5923	2.1843	3.0792	1.0984		1.7759	1.7690
H17	3.4941	3.7538	4.3411	3.8181	2.7825	2.2703	3.8213	2.9489	4.1539	4.8053	2.8533	3.2449	2.2011	2.4885	1.0951	1.7759		1.7672
H18	2.7132	2.5065	3.7314	3.0338	4.0798	3.8302	5.1295	4.2350	4.5582	5.3960	3.4908	3.7712	2.1725	2.5357	1.0959	1.7690	1.7672

picture of 2-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	110.721	C1	C13	H14	108.318
C1	C13	C15	110.720	H2	C1	H3	108.903
H2	C1	H4	107.753	H2	C1	C13	110.645
H3	C1	H4	108.263	H3	C1	C13	110.565
H4	C1	C13	110.624	C5	C11	O9	109.650
C5	C11	H12	109.455	C5	C11	C13	114.348
H6	C5	H7	107.252	H6	C5	H8	108.804
H6	C5	C11	111.867	H7	C5	H8	108.082
H7	C5	C11	110.582	H8	C5	C11	110.130
O9	C11	H12	109.273	O9	C11	C13	105.705
H10	O9	C11	109.855	C11	C13	H14	106.361
C11	C13	C15	111.735	H12	C11	C13	108.267
C13	C15	H16	110.931	C13	C15	H17	112.478
C13	C15	H18	110.146	H14	C13	C15	108.815
H16	C15	H17	108.114	H16	C15	H18	107.451
H17	C15	H18	107.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	H	0.147
3	H	0.194
4	H	0.142
5	C	-0.488
6	H	0.164
7	H	0.147
8	H	0.175
9	O	-0.626
10	H	0.365
11	C	0.085
12	H	0.139
13	C	-0.131
14	H	0.163
15	C	-0.480
16	H	0.152
17	H	0.158
18	H	0.161

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

	x	y	z	Total
	0.934	1.170	1.006	1.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.405	-0.797	2.183
y	-0.797	-41.540	-1.544
z	2.183	-1.544	-39.514

Traceless
	x	y	z
x	5.122	-0.797	2.183
y	-0.797	-4.080	-1.544
z	2.183	-1.544	-1.042

Polar
3z²-r²	-2.083
x²-y²	6.135
xy	-0.797
xz	2.183
yz	-1.544

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	196.469
(<r²>)^1/2	14.017

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/6-31G

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 (2-Butanol, 3-methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Butanol, 3-methyl-)