CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-273.089143
Energy at 298.15K	-273.102570
HF Energy	-273.089143
Nuclear repulsion energy	254.149421

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3807	3676	14.60
2	A	3105	2997	29.59
3	A	3092	2985	45.51
4	A	3089	2982	73.50
5	A	3084	2977	27.19
6	A	3068	2962	21.68
7	A	3039	2934	4.31
8	A	3028	2923	50.08
9	A	3025	2920	28.91
10	A	3024	2919	20.35
11	A	3012	2908	10.18
12	A	2961	2859	44.92
13	A	1516	1464	7.68
14	A	1504	1452	6.04
15	A	1503	1451	2.78
16	A	1501	1450	5.50
17	A	1499	1447	3.10
18	A	1488	1436	0.69
19	A	1423	1373	2.51
20	A	1420	1371	19.16
21	A	1416	1367	14.96
22	A	1396	1348	7.08
23	A	1380	1332	3.75
24	A	1334	1288	0.97
25	A	1320	1274	10.05
26	A	1288	1244	7.98
27	A	1249	1206	19.76
28	A	1189	1148	12.24
29	A	1141	1102	24.03
30	A	1099	1061	49.70
31	A	1076	1039	4.04
32	A	1031	995	4.36
33	A	1013	978	4.02
34	A	957	924	16.94
35	A	910	879	28.65
36	A	884	853	0.44
37	A	836	807	0.26
38	A	754	728	2.39
39	A	493	476	8.02
40	A	451	436	1.89
41	A	412	398	9.75
42	A	322	311	2.17
43	A	287	277	115.15
44	A	262	253	1.39
45	A	244	236	0.56
46	A	184	178	1.71
47	A	114	110	0.03
48	A	81	78	0.60

Unscaled Zero Point Vibrational Energy (zpe) 36154.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34903.4 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 B3LYP/TZVP

A	B	C
0.23269	0.05733	0.04943

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	1.293	0.206
H2	-0.875	2.097	-0.127
H3	-2.541	1.531	-0.151
H4	-1.555	1.287	1.298
O5	-1.986	-1.099	0.080
H6	-2.875	-0.853	-0.199
C7	-1.078	-0.062	-0.325
H8	-1.048	-0.021	-1.424
C9	0.297	-0.491	0.179
H10	0.274	-0.511	1.274
C11	2.820	-0.150	0.145
H12	3.632	0.486	-0.211
H13	2.884	-0.192	1.236
H14	2.997	-1.160	-0.234
C15	1.458	0.379	-0.307
H16	1.437	0.436	-1.401
H17	1.336	1.404	0.055
H18	0.455	-1.523	-0.147

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0918	1.0940	1.0925	2.4380	2.5625	1.5256	2.1497	2.5576	2.7695	4.5882	5.2467	4.7746	5.1719	3.1713	3.4857	2.8766	3.4669
H2	1.0918		1.7598	1.7748	3.3901	3.5646	2.1776	2.4893	2.8578	3.1761	4.3334	4.7876	4.6078	5.0608	2.9031	3.1191	2.3239	3.8571
H3	1.0940	1.7598		1.7704	2.6979	2.4074	2.1697	2.5016	3.5004	3.7587	5.6263	6.2617	5.8592	6.1576	4.1647	4.3112	3.8843	4.2785
H4	1.0925	1.7748	1.7704		2.7135	2.9261	2.1636	3.0621	2.8006	2.5649	4.7467	5.4613	4.6793	5.3898	3.5324	4.1183	3.1487	3.7452
O5	2.4380	3.3901	2.6979	2.7135		0.9636	1.4367	2.0749	2.3645	2.6227	4.8991	5.8453	5.0872	4.9931	3.7679	4.0332	4.1595	2.4882
H6	2.5625	3.5646	2.4074	2.9261	0.9636		1.9672	2.3521	3.2146	3.4930	5.7483	6.6438	5.9720	5.8799	4.5060	4.6582	4.7841	3.3972
C7	1.5256	2.1776	2.1697	2.1636	1.4367	1.9672		1.1000	1.5260	2.1416	3.9273	4.7439	4.2609	4.2213	2.5744	2.7806	2.8497	2.1256
H8	2.1497	2.4893	2.5016	3.0621	2.0749	2.3521	1.1000		2.1438	3.0435	4.1755	4.8610	4.7499	4.3668	2.7721	2.5260	3.1457	2.4785
C9	2.5576	2.8578	3.5004	2.8006	2.3645	3.2146	1.5260	2.1438		1.0953	2.5462	3.4978	2.8112	2.8120	1.5304	2.1576	2.1652	1.0939
H10	2.7695	3.1761	3.7587	2.5649	2.6227	3.4930	2.1416	3.0435	1.0953		2.8078	3.8051	2.6300	3.1789	2.1664	3.0665	2.5066	1.7540
C11	4.5882	4.3334	5.6263	4.7467	4.8991	5.7483	3.9273	4.1755	2.5462	2.8078		1.0922	1.0931	1.0930	1.5295	2.1559	2.1514	2.7501
H12	5.2467	4.7876	6.2617	5.4613	5.8453	6.6438	4.7439	4.8610	3.4978	3.8051	1.0922		1.7645	1.7649	2.1792	2.4979	2.4878	3.7601
H13	4.7746	4.6078	5.8592	4.6793	5.0872	5.9720	4.2609	4.7499	2.8112	2.6300	1.0931	1.7645		1.7634	2.1774	3.0729	2.5184	3.0964
H14	5.1719	5.0608	6.1576	5.3898	4.9931	5.8799	4.2213	4.3668	2.8120	3.1789	1.0930	1.7649	1.7634		2.1776	2.5184	3.0690	2.5690
C15	3.1713	2.9031	4.1647	3.5324	3.7679	4.5060	2.5744	2.7721	1.5304	2.1664	1.5295	2.1792	2.1774	2.1776		1.0958	1.0941	2.1565
H16	3.4857	3.1191	4.3112	4.1183	4.0332	4.6582	2.7806	2.5260	2.1576	3.0665	2.1559	2.4979	3.0729	2.5184	1.0958		1.7515	2.5246
H17	2.8766	2.3239	3.8843	3.1487	4.1595	4.7841	2.8497	3.1457	2.1652	2.5066	2.1514	2.4878	2.5184	3.0690	1.0941	1.7515		3.0639
H18	3.4669	3.8571	4.2785	3.7452	2.4882	3.3972	2.1256	2.4785	1.0939	1.7540	2.7501	3.7601	3.0964	2.5690	2.1565	2.5246	3.0639

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	110.741	C1	C7	H8	108.836
C1	C7	C9	113.880	H2	C1	H3	107.241
H2	C1	H4	108.692	H2	C1	C7	111.524
H3	C1	H4	108.139	H3	C1	C7	110.760
H4	C1	C7	110.363	O5	C7	H8	109.041
O5	C7	C9	105.856	H6	O5	C7	108.469
C7	C9	H10	108.448	C7	C9	C15	114.767
C7	C9	H18	107.299	H8	C7	C9	108.358
C9	C15	C11	112.632	C9	C15	H16	109.373
C9	C15	H17	110.067	H10	C9	C15	110.088
H10	C9	H18	106.490	C11	C15	H16	109.298
C11	C15	H17	109.041	H12	C11	H13	107.696
H12	C11	H14	107.743	H12	C11	C15	111.355
H13	C11	H14	107.539	H13	C11	C15	111.153
H14	C11	C15	111.174	C15	C9	H18	109.397
H16	C15	H17	106.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	H	0.119
3	H	0.111
4	H	0.124
5	O	-0.372
6	H	0.257
7	C	0.030
8	H	0.100
9	C	-0.182
10	H	0.104
11	C	-0.352
12	H	0.121
13	H	0.109
14	H	0.111
15	C	-0.208
16	H	0.102
17	H	0.107
18	H	0.119

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

	x	y	z	Total
	-0.293	1.458	-0.788	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.763	-2.008	1.849
y	-2.008	-43.241	0.865
z	1.849	0.865	-40.447

Traceless
	x	y	z
x	5.081	-2.008	1.849
y	-2.008	-4.637	0.865
z	1.849	0.865	-0.445

Polar
3z²-r²	-0.889
x²-y²	6.478
xy	-2.008
xz	1.849
yz	0.865

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

	x	y	z
x	11.326	-0.148	0.043
y	-0.148	9.326	-0.072
z	0.043	-0.072	8.761

<r²> (average value of r²) Å²

<r²>	240.879
(<r²>)^1/2	15.520

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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