CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.640982
Energy at 298.15K	-272.654496
HF Energy	-272.364645
Nuclear repulsion energy	264.136367

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3575	10.91
2	A	3189	3027	15.50
3	A	3172	3011	24.48
4	A	3159	2999	35.49
5	A	3145	2985	87.25
6	A	3142	2983	9.37
7	A	3137	2977	10.07
8	A	3077	2921	22.21
9	A	3074	2918	44.10
10	A	3071	2915	15.45
11	A	3061	2905	14.37
12	A	2996	2844	48.50
13	A	1569	1490	6.42
14	A	1558	1479	3.25
15	A	1550	1471	10.48
16	A	1545	1467	3.05
17	A	1541	1463	2.26
18	A	1540	1461	2.83
19	A	1471	1396	7.54
20	A	1458	1384	8.50
21	A	1454	1380	7.57
22	A	1446	1373	1.88
23	A	1408	1336	7.29
24	A	1382	1312	3.27
25	A	1369	1299	15.46
26	A	1299	1233	30.82
27	A	1223	1161	3.36
28	A	1206	1145	16.71
29	A	1175	1115	5.01
30	A	1124	1067	76.37
31	A	1099	1043	8.97
32	A	1013	962	3.96
33	A	991	940	2.67
34	A	972	923	15.95
35	A	955	906	1.36
36	A	911	865	7.83
37	A	802	761	2.08
38	A	533	506	3.87
39	A	467	443	8.47
40	A	418	397	0.94
41	A	376	357	6.36
42	A	371	352	3.62
43	A	294	279	75.62
44	A	291	276	39.52
45	A	242	230	0.73
46	A	232	220	0.13
47	A	213	203	0.39
48	A	82	78	1.62

Unscaled Zero Point Vibrational Energy (zpe) 36783.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34914.5 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 B2PLYP/6-31G*

A	B	C
0.14600	0.09956	0.06442

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-1.173	0.041
H2	-2.511	-1.134	-0.439
H3	-1.025	-2.089	-0.268
H4	-1.679	-1.209	1.124
C5	1.689	1.064	-0.080
H6	1.349	2.044	0.251
H7	2.667	0.882	0.378
H8	1.815	1.075	-1.165
O9	1.234	-1.314	-0.107
H10	2.099	-1.417	0.327
C11	0.704	-0.054	0.306
H12	0.575	-0.057	1.398
C13	-0.691	0.061	-0.333
H14	-0.556	0.063	-1.420
C15	-1.448	1.336	0.083
H16	-1.584	1.359	1.167
H17	-0.934	2.247	-0.221
H18	-2.437	1.345	-0.382

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	O9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0935	1.0905	1.0935	3.9218	4.3226	4.6845	4.2069	2.7713	3.6474	2.5125	2.7419	1.5384	2.1472	2.5108	2.7716	3.4813	2.7100
H2	1.0935		1.7746	1.7721	4.7540	5.0476	5.6159	4.9114	3.7642	4.6813	3.4726	3.7498	2.1795	2.4929	2.7388	3.1070	3.7366	2.4805
H3	1.0905	1.7746		1.7726	4.1649	4.7952	4.7829	4.3457	2.3942	3.2502	2.7320	3.0774	2.1768	2.4853	3.4689	3.7764	4.3369	3.7147
H4	1.0935	1.7721	1.7726		4.2381	4.5296	4.8800	4.7610	3.1647	3.8666	2.7718	2.5467	2.1707	3.0576	2.7589	2.5694	3.7821	3.0596
C5	3.9218	4.7540	4.1649	4.2381		1.0889	1.0945	1.0923	2.4213	2.5476	1.5392	2.1636	2.5954	2.7999	3.1536	3.5150	2.8807	4.1470
H6	4.3226	5.0476	4.7952	4.5296	1.0889		1.7611	1.7776	3.3792	3.5426	2.1957	2.5159	2.9049	3.2168	2.8910	3.1487	2.3401	3.9023
H7	4.6845	5.6159	4.7829	4.8800	1.0945	1.7611		1.7726	2.6664	2.3692	2.1754	2.5090	3.5290	3.7801	4.1503	4.3491	3.8964	5.1807
H8	4.2069	4.9114	4.3457	4.7610	1.0923	1.7776	1.7726		2.6768	2.9187	2.1619	3.0639	2.8288	2.5911	3.5037	4.1320	3.1335	4.3325
O9	2.7713	3.7642	2.3942	3.1647	2.4213	3.3792	2.6664	2.6768		0.9726	1.4284	2.0688	2.3767	2.6126	3.7755	4.0875	4.1702	4.5415
H10	3.6474	4.6813	3.2502	3.8666	2.5476	3.5426	2.3692	2.9187	0.9726		1.9505	2.3062	3.2254	3.5058	4.4967	4.6873	4.7874	5.3577
C11	2.5125	3.4726	2.7320	2.7718	1.5392	2.1957	2.1754	2.1619	1.4284	1.9505		1.0992	1.5391	2.1405	2.5718	2.8232	2.8726	3.5068
H12	2.7419	3.7498	3.0774	2.5467	2.1636	2.5159	2.5090	3.0639	2.0688	2.3062	1.0992		2.1483	3.0389	2.7865	2.5918	3.1944	3.7692
C13	1.5384	2.1795	2.1768	2.1707	2.5954	2.9049	3.5290	2.8288	2.3767	3.2254	1.5391	2.1483		1.0949	1.5401	2.1755	2.2019	2.1679
H14	2.1472	2.4929	2.4853	3.0576	2.7999	3.2168	3.7801	2.5911	2.6126	3.5058	2.1405	3.0389	1.0949		2.1620	3.0706	2.5193	2.5019
C15	2.5108	2.7388	3.4689	2.7589	3.1536	2.8910	4.1503	3.5037	3.7755	4.4967	2.5718	2.7865	1.5401	2.1620		1.0934	1.0894	1.0925
H16	2.7716	3.1070	3.7764	2.5694	3.5150	3.1487	4.3491	4.1320	4.0875	4.6873	2.8232	2.5918	2.1755	3.0706	1.0934		1.7720	1.7687
H17	3.4813	3.7366	4.3369	3.7821	2.8807	2.3401	3.8964	3.1335	4.1702	4.7874	2.8726	3.1944	2.2019	2.5193	1.0894	1.7720		1.7605
H18	2.7100	2.4805	3.7147	3.0596	4.1470	3.9023	5.1807	4.3325	4.5415	5.3577	3.5068	3.7692	2.1679	2.5019	1.0925	1.7687	1.7605

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	109.455	C1	C13	H14	108.075
C1	C13	C15	109.293	H2	C1	H3	108.693
H2	C1	H4	108.258	H2	C1	C13	110.680
H3	C1	H4	108.517	H3	C1	C13	110.646
H4	C1	C13	109.980	C5	C11	O9	109.299
C5	C11	H12	109.039	C5	C11	C13	114.948
H6	C5	H7	107.528	H6	C5	H8	109.168
H6	C5	C11	112.195	H7	C5	H8	108.316
H7	C5	C11	110.235	H8	C5	C11	109.308
O9	C11	H12	109.178	O9	C11	C13	106.375
H10	O9	C11	107.127	C11	C13	H14	107.513
C11	C13	C15	113.272	H12	C11	C13	107.864
C13	C15	H16	110.248	C13	C15	H17	112.599
C13	C15	H18	109.698	H14	C13	C15	109.095
H16	C15	H17	108.549	H16	C15	H18	108.027
H17	C15	H18	107.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	H	0.143
3	H	0.183
4	H	0.137
5	C	-0.483
6	H	0.157
7	H	0.139
8	H	0.164
9	O	-0.686
10	H	0.406
11	C	0.168
12	H	0.119
13	C	-0.111
14	H	0.146
15	C	-0.472
16	H	0.146
17	H	0.153
18	H	0.155

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.243	-0.021	0.135
y	-0.021	8.459	0.019
z	0.135	0.019	7.480

<r²> (average value of r²) Å²

<r²>	195.445
(<r²>)^1/2	13.980

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

using model chemistry: B2PLYP/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
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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
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All results from a given calculation for C5H12O (2-Butanol, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

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