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	-272.639854
Energy at 298.15K
HF Energy	-272.364665
Nuclear repulsion energy	254.360947

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	3761	3570	8.28
2	A	3166	3005	28.10
3	A	3152	2992	41.20
4	A	3150	2990	59.10
5	A	3143	2983	31.36
6	A	3121	2963	34.03
7	A	3097	2940	3.02
8	A	3077	2921	37.49
9	A	3073	2917	19.08
10	A	3072	2916	38.09
11	A	3062	2907	7.55
12	A	3005	2852	54.10
13	A	1562	1482	4.13
14	A	1551	1473	3.55
15	A	1550	1471	4.27
16	A	1548	1470	4.54
17	A	1545	1466	1.61
18	A	1534	1456	0.35
19	A	1467	1393	19.94
20	A	1461	1387	2.22
21	A	1456	1382	13.36
22	A	1430	1358	10.88
23	A	1410	1339	4.28
24	A	1358	1289	0.85
25	A	1343	1274	17.19
26	A	1314	1247	6.85
27	A	1276	1211	19.59
28	A	1216	1154	15.64
29	A	1170	1111	27.85
30	A	1125	1068	44.64
31	A	1109	1053	3.48
32	A	1063	1009	2.99
33	A	1029	977	4.53
34	A	985	935	13.67
35	A	932	885	21.37
36	A	897	852	0.58
37	A	855	811	0.19
38	A	763	724	2.46
39	A	498	473	9.20
40	A	455	432	1.24
41	A	417	395	9.20
42	A	326	309	0.40
43	A	317	301	122.21
44	A	271	257	0.70
45	A	251	238	0.37
46	A	187	178	1.69
47	A	115	109	0.01
48	A	80	76	0.54

Unscaled Zero Point Vibrational Energy (zpe) 36871.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34998.6 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 B2PLYP/6-31G*
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	-1.532	1.291	0.207
H2	-0.872	2.099	-0.121
H3	-2.542	1.528	-0.146
H4	-1.549	1.272	1.301
O5	-1.979	-1.096	0.086
H6	-2.866	-0.848	-0.216
C7	-1.078	-0.064	-0.330
H8	-1.049	-0.020	-1.431
C9	0.296	-0.493	0.174
H10	0.269	-0.518	1.271
C11	2.815	-0.151	0.145
H12	3.631	0.489	-0.203
H13	2.874	-0.205	1.237
H14	2.988	-1.159	-0.246
C15	1.455	0.385	-0.304
H16	1.433	0.452	-1.399
H17	1.330	1.407	0.069
H18	0.457	-1.526	-0.157

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0933	1.0958	1.0938	2.4317	2.5564	1.5261	2.1529	2.5544	2.7649	4.5799	5.2403	4.7650	5.1610	3.1624	3.4749	2.8675	3.4669
H2	1.0933		1.7643	1.7784	3.3876	3.5593	2.1823	2.4972	2.8584	3.1759	4.3276	4.7827	4.6026	5.0528	2.8958	3.1084	2.3161	3.8606
H3	1.0958	1.7643		1.7730	2.6939	2.3992	2.1700	2.5052	3.4986	3.7539	5.6210	6.2593	5.8516	6.1489	4.1595	4.3043	3.8795	4.2798
H4	1.0938	1.7784	1.7730		2.6965	2.9210	2.1600	3.0630	2.7912	2.5516	4.7334	5.4501	4.6634	5.3749	3.5193	4.1057	3.1345	3.7385
O5	2.4317	3.3876	2.6939	2.6965		0.9694	1.4320	2.0794	2.3555	2.6062	4.8867	5.8366	5.0666	4.9791	3.7598	4.0304	4.1497	2.4858
H6	2.5564	3.5593	2.3992	2.9210	0.9694		1.9557	2.3375	3.2061	3.4856	5.7351	6.6331	5.9559	5.8631	4.4941	4.6446	4.7726	3.3924
C7	1.5261	2.1823	2.1700	2.1600	1.4320	1.9557		1.1022	1.5256	2.1408	3.9230	4.7429	4.2536	4.2124	2.5724	2.7777	2.8502	2.1271
H8	2.1529	2.4972	2.5052	3.0630	2.0794	2.3375	1.1022		2.1468	3.0467	4.1747	4.8646	4.7472	4.3588	2.7748	2.5263	3.1537	2.4815
C9	2.5544	2.8584	3.4986	2.7912	2.3555	3.2061	1.5256	2.1468		1.0971	2.5420	3.4965	2.8029	2.8050	1.5303	2.1590	2.1663	1.0959
H10	2.7649	3.1759	3.7539	2.5516	2.6062	3.4856	2.1408	3.0467	1.0971		2.8077	3.8061	2.6238	3.1790	2.1683	3.0700	2.5056	1.7572
C11	4.5799	4.3276	5.6210	4.7334	4.8867	5.7351	3.9230	4.1747	2.5420	2.8077		1.0938	1.0945	1.0944	1.5296	2.1585	2.1540	2.7456
H12	5.2403	4.7827	6.2593	5.4501	5.8366	6.6331	4.7429	4.8646	3.4965	3.8061	1.0938		1.7682	1.7687	2.1809	2.5027	2.4920	3.7591
H13	4.7650	4.6026	5.8516	4.6634	5.0666	5.9559	4.2536	4.7472	2.8029	2.6238	1.0945	1.7682		1.7664	2.1764	3.0752	2.5194	3.0862
H14	5.1610	5.0528	6.1489	5.3749	4.9791	5.8631	4.2124	4.3588	2.8050	3.1790	1.0944	1.7687	1.7664		2.1766	2.5185	3.0714	2.5593
C15	3.1624	2.8958	4.1595	3.5193	3.7598	4.4941	2.5724	2.7748	1.5303	2.1683	1.5296	2.1809	2.1764	2.1766		1.0974	1.0958	2.1600
H16	3.4749	3.1084	4.3043	4.1057	4.0304	4.6446	2.7777	2.5263	2.1590	3.0700	2.1585	2.5027	3.0752	2.5185	1.0974		1.7551	2.5309
H17	2.8675	2.3161	3.8795	3.1345	4.1497	4.7726	2.8502	3.1537	2.1663	2.5056	2.1540	2.4920	2.5194	3.0714	1.0958	1.7551		3.0684
H18	3.4669	3.8606	4.2798	3.7385	2.4858	3.3924	2.1271	2.4815	1.0959	1.7572	2.7456	3.7591	3.0862	2.5593	2.1600	2.5309	3.0684

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.542	C1	C7	H8	108.927
C1	C7	C9	113.654	H2	C1	H3	107.401
H2	C1	H4	108.798	H2	C1	C7	111.781
H3	C1	H4	108.138	H3	C1	C7	110.641
H4	C1	C7	109.970	O5	C7	H8	109.597
O5	C7	C9	105.538	H6	O5	C7	107.496
C7	C9	H10	108.317	C7	C9	C15	114.654
C7	C9	H18	107.327	H8	C7	C9	108.487
C9	C15	C11	112.354	C9	C15	H16	109.397
C9	C15	H17	110.057	H10	C9	C15	110.138
H10	C9	H18	106.504	C11	C15	H16	109.401
C11	C15	H17	109.145	H12	C11	H13	107.814
H12	C11	H14	107.858	H12	C11	C15	111.392
H13	C11	H14	107.611	H13	C11	C15	110.991
H14	C11	C15	111.011	C15	C9	H18	109.555
H16	C15	H17	106.304

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.483
2	H	0.156
3	H	0.140
4	H	0.163
5	O	-0.685
6	H	0.405
7	C	0.158
8	H	0.121
9	C	-0.277
10	H	0.149
11	C	-0.459
12	H	0.151
13	H	0.151
14	H	0.152
15	C	-0.287
16	H	0.141
17	H	0.145
18	H	0.158

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	9.846	-0.060	0.049
y	-0.060	7.973	-0.074
z	0.049	-0.074	7.530

<r²> (average value of r²) Å²

<r²>	239.602
(<r²>)^1/2	15.479

All results from a given calculation for C₅H₁₂O (2-Pentanol)

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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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-Pentanol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)