CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.604656
Energy at 298.15K	-272.617907
Nuclear repulsion energy	253.023884

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3565	1.97
2	A	3066	3015	28.30
3	A	3058	3007	33.11
4	A	3052	3002	54.62
5	A	3044	2994	31.97
6	A	3019	2969	35.65
7	A	2993	2943	2.68
8	A	2980	2931	38.96
9	A	2974	2925	20.05
10	A	2970	2921	44.07
11	A	2960	2911	5.05
12	A	2877	2829	62.44
13	A	1493	1468	4.91
14	A	1482	1458	4.95
15	A	1481	1457	2.57
16	A	1479	1455	7.37
17	A	1474	1450	1.27
18	A	1462	1438	0.49
19	A	1401	1378	21.19
20	A	1390	1367	4.43
21	A	1384	1361	14.30
22	A	1362	1340	10.37
23	A	1343	1321	4.17
24	A	1299	1278	0.83
25	A	1284	1263	20.36
26	A	1256	1235	4.30
27	A	1221	1201	14.54
28	A	1161	1141	11.64
29	A	1123	1104	27.47
30	A	1078	1060	32.43
31	A	1072	1054	16.65
32	A	1029	1012	4.61
33	A	984	968	5.04
34	A	944	929	8.65
35	A	898	883	23.07
36	A	859	845	0.69
37	A	823	809	0.24
38	A	735	722	3.64
39	A	479	471	7.77
40	A	437	429	0.93
41	A	401	394	9.24
42	A	314	309	9.46
43	A	307	302	102.35
44	A	261	257	0.22
45	A	242	238	0.19
46	A	180	177	1.46
47	A	110	108	0.01
48	A	76	75	0.45

Unscaled Zero Point Vibrational Energy (zpe) 35468.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34883.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.23048	0.05701	0.04919

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	1.295	0.209
H2	-0.868	2.110	-0.107
H3	-2.553	1.545	-0.162
H4	-1.577	1.274	1.313
O5	-1.986	-1.106	0.080
H6	-2.880	-0.827	-0.205
C7	-1.084	-0.065	-0.328
H8	-1.043	-0.013	-1.442
C9	0.297	-0.491	0.181
H10	0.274	-0.502	1.289
C11	2.827	-0.147	0.148
H12	3.650	0.490	-0.217
H13	2.889	-0.176	1.251
H14	3.005	-1.172	-0.221
C15	1.462	0.378	-0.314
H16	1.440	0.424	-1.421
H17	1.334	1.419	0.038
H18	0.456	-1.539	-0.136

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1037	1.1060	1.1040	2.4448	2.5423	1.5322	2.1645	2.5636	2.7729	4.6006	5.2712	4.7837	5.1910	3.1838	3.5082	2.8835	3.4840
H2	1.1037		1.7781	1.7932	3.4095	3.5611	2.1964	2.5135	2.8642	3.1735	4.3367	4.8009	4.6030	5.0780	2.9104	3.1457	2.3123	3.8812
H3	1.1060	1.7781		1.7889	2.7217	2.3947	2.1859	2.5191	3.5196	3.7795	5.6480	6.2925	5.8803	6.1871	4.1839	4.3343	3.8942	4.3084
H4	1.1040	1.7932	1.7889		2.7117	2.9010	2.1750	3.0869	2.8126	2.5656	4.7717	5.5028	4.6966	5.4162	3.5617	4.1592	3.1811	3.7612
O5	2.4448	3.4095	2.7217	2.7117		0.9789	1.4369	2.0974	2.3669	2.6329	4.9076	5.8652	5.0991	5.0004	3.7739	4.0409	4.1710	2.4891
H6	2.5423	3.5611	2.3947	2.9010	0.9789		1.9551	2.3597	3.2184	3.5045	5.7577	6.6616	5.9853	5.8951	4.5070	4.6589	4.7811	3.4114
C7	1.5322	2.1964	2.1859	2.1750	1.4369	1.9551		1.1150	1.5327	2.1562	3.9401	4.7676	4.2768	4.2375	2.5837	2.7931	2.8602	2.1399
H8	2.1645	2.5135	2.5191	3.0869	2.0974	2.3597	1.1150		2.1582	3.0701	4.1852	4.8758	4.7680	4.3838	2.7740	2.5208	3.1444	2.5052
C9	2.5636	2.8642	3.5196	2.8126	2.3669	3.2184	1.5327	2.1582		1.1076	2.5526	3.5160	2.8212	2.8208	1.5347	2.1700	2.1775	1.1064
H10	2.7729	3.1735	3.7795	2.5656	2.6329	3.5045	2.1562	3.0701	1.1076		2.8184	3.8278	2.6358	3.1918	2.1803	3.0916	2.5252	1.7717
C11	4.6006	4.3367	5.6480	4.7717	4.9076	5.7577	3.9401	4.1852	2.5526	2.8184		1.1035	1.1046	1.1046	1.5335	2.1703	2.1660	2.7640
H12	5.2712	4.8009	6.2925	5.5028	5.8652	6.6616	4.7676	4.8758	3.5160	3.8278	1.1035		1.7830	1.7836	2.1934	2.5174	2.5084	3.7852
H13	4.7837	4.6030	5.8803	4.6966	5.0991	5.9853	4.2768	4.7680	2.8212	2.6358	1.1046	1.7830		1.7806	2.1895	3.0981	2.5367	3.1146
H14	5.1910	5.0780	6.1871	5.4162	5.0004	5.8951	4.2375	4.3838	2.8208	3.1918	1.1046	1.7836	1.7806		2.1893	2.5372	3.0943	2.5768
C15	3.1838	2.9104	4.1839	3.5617	3.7739	4.5070	2.5837	2.7740	1.5347	2.1803	1.5335	2.1934	2.1895	2.1893		1.1078	1.1066	2.1716
H16	3.5082	3.1457	4.3343	4.1592	4.0409	4.6589	2.7931	2.5208	2.1700	3.0916	2.1703	2.5174	3.0981	2.5372	1.1078		1.7692	2.5436
H17	2.8835	2.3123	3.8942	3.1811	4.1710	4.7811	2.8602	3.1444	2.1775	2.5252	2.1660	2.5084	2.5367	3.0943	1.1066	1.7692		3.0901
H18	3.4840	3.8812	4.3084	3.7612	2.4891	3.4114	2.1399	2.5052	1.1064	1.7717	2.7640	3.7852	3.1146	2.5768	2.1716	2.5436	3.0901

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	110.820	C1	C7	H8	108.675
C1	C7	C9	113.533	H2	C1	H3	107.159
H2	C1	H4	108.625	H2	C1	C7	111.841
H3	C1	H4	108.085	H3	C1	C7	110.870
H4	C1	C7	110.129	O5	C7	H8	109.913
O5	C7	C9	105.656	H6	O5	C7	106.518
C7	C9	H10	108.427	C7	C9	C15	114.769
C7	C9	H18	107.251	H8	C7	C9	108.166
C9	C15	C11	112.600	C9	C15	H16	109.346
C9	C15	H17	109.998	H10	C9	C15	110.162
H10	C9	H18	106.306	C11	C15	H16	109.449
C11	C15	H17	109.180	H12	C11	H13	107.699
H12	C11	H14	107.748	H12	C11	C15	111.520
H13	C11	H14	107.409	H13	C11	C15	111.142
H14	C11	C15	111.132	C15	C9	H18	109.553
H16	C15	H17	106.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.505
2	H	0.160
3	H	0.145
4	H	0.167
5	O	-0.592
6	H	0.379
7	C	0.103
8	H	0.119
9	C	-0.277
10	H	0.149
11	C	-0.482
12	H	0.156
13	H	0.158
14	H	0.158
15	C	-0.290
16	H	0.146
17	H	0.149
18	H	0.158

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

	x	y	z	Total
	-0.409	1.246	-0.652	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.399	-1.695	1.639
y	-1.695	-41.936	0.695
z	1.639	0.695	-39.541

Traceless
	x	y	z
x	5.339	-1.695	1.639
y	-1.695	-4.466	0.695
z	1.639	0.695	-0.873

Polar
3z²-r²	-1.747
x²-y²	6.536
xy	-1.695
xz	1.639
yz	0.695

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

	x	y	z
x	10.499	-0.098	0.051
y	-0.098	8.368	-0.083
z	0.051	-0.083	7.819

<r²> (average value of r²) Å²

<r²>	241.486
(<r²>)^1/2	15.540

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

using model chemistry: PBEPBEultrafine/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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All results from a given calculation for C5H12O (2-Pentanol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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