CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-272.895225
Energy at 298.15K	-272.908374
Nuclear repulsion energy	255.777213

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3630	3.93
2	A	3038	3030	35.76
3	A	3013	3005	42.11
4	A	3006	2999	94.90
5	A	3003	2996	50.55
6	A	2979	2971	26.18
7	A	2969	2962	5.88
8	A	2954	2946	39.99
9	A	2949	2941	58.48
10	A	2946	2939	27.48
11	A	2938	2931	6.81
12	A	2864	2856	52.92
13	A	1495	1492	7.49
14	A	1492	1488	6.33
15	A	1482	1478	7.58
16	A	1479	1475	6.59
17	A	1459	1455	4.13
18	A	1448	1444	0.51
19	A	1397	1394	7.34
20	A	1383	1380	6.40
21	A	1379	1376	1.99
22	A	1358	1354	10.05
23	A	1343	1339	1.12
24	A	1307	1304	11.30
25	A	1286	1282	3.27
26	A	1263	1259	6.29
27	A	1232	1228	29.21
28	A	1131	1128	13.56
29	A	1113	1110	3.49
30	A	1062	1059	11.93
31	A	1018	1016	5.41
32	A	1012	1010	13.38
33	A	992	990	0.01
34	A	924	921	61.83
35	A	897	895	11.20
36	A	842	839	3.80
37	A	756	754	1.71
38	A	750	748	1.42
39	A	481	480	2.69
40	A	460	459	8.19
41	A	383	382	4.21
42	A	300	299	10.64
43	A	293	293	87.96
44	A	232	231	27.17
45	A	209	209	2.55
46	A	184	184	0.09
47	A	102	102	1.06
48	A	87	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35163.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 35075.8 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 BLYP/6-311G*

A	B	C
0.24227	0.06168	0.05362

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.021	0.217
C2	-1.293	-0.678	-0.262
C3	1.273	-0.732	-0.207
C4	-2.588	-0.027	0.262
C5	2.579	-0.039	0.231
O6	-0.042	1.364	-0.338
H7	-0.030	0.087	1.325
H8	-1.250	-1.736	0.045
H9	-1.291	-0.670	-1.365
H10	1.264	-0.845	-1.304
H11	1.238	-1.749	0.219
H12	-3.478	-0.537	-0.135
H13	-2.643	-0.072	1.362
H14	-2.638	1.029	-0.034
H15	3.460	-0.634	-0.051
H16	2.693	0.946	-0.247
H17	2.616	0.106	1.323
H18	0.630	1.894	0.126

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5379	1.5465	2.5790	2.5895	1.4533	1.1103	2.1580	2.1499	2.1644	2.1655	3.5304	2.8729	2.8260	3.5411	2.8942	2.8501	1.9815
C2	1.5379		2.5675	1.5409	3.9556	2.3958	2.1679	1.1029	1.1031	2.7664	2.7902	2.1927	2.1966	2.1846	4.7583	4.3045	4.2901	3.2350
C3	1.5465	2.5675		3.9526	1.5420	2.4774	2.1713	2.7276	2.8144	1.1026	1.1037	4.7554	4.2698	4.2925	2.1948	2.1986	2.2011	2.7240
C4	2.5790	1.5409	3.9526		5.1670	2.9625	2.7724	2.1814	2.1776	4.2377	4.1955	1.1002	1.1018	1.0976	6.0863	5.3939	5.3121	3.7502
C5	2.5895	3.9556	1.5420	5.1670		3.0266	2.8318	4.1930	4.2338	2.1759	2.1737	6.0884	5.3432	5.3317	1.0996	1.1007	1.1024	2.7469
O6	1.4533	2.3958	2.4774	2.9625	3.0266		2.0970	3.3493	2.5981	2.7417	3.4115	3.9321	3.4230	2.6352	4.0418	2.7682	3.3771	0.9739
H7	1.1103	2.1679	2.1713	2.7724	2.8318	2.0970		2.5403	3.0660	3.0745	2.4898	3.7961	2.6182	3.0882	3.8197	3.2595	2.6454	2.2672
H8	2.1580	1.1029	2.7276	2.1814	4.1930	3.3493	2.5403		1.7682	2.9890	2.4942	2.5360	2.5385	3.0947	4.8387	4.7783	4.4691	4.0895
H9	2.1499	1.1031	2.8144	2.1776	4.2338	2.5981	3.0660	1.7682		2.5621	3.1736	2.5122	3.1015	2.5436	4.9300	4.4426	4.8053	3.5340
H10	2.1644	2.7664	1.1026	4.2377	2.1759	2.7417	3.0745	2.9890	2.5621		1.7715	4.8934	4.7923	4.5110	2.5374	2.5234	3.1034	3.1544
H11	2.1655	2.7902	1.1037	4.1955	2.1737	3.4115	2.4898	2.4942	3.1736	1.7715		4.8815	4.3790	4.7751	2.5013	3.0985	2.5606	3.6948
H12	3.5304	2.1927	4.7554	1.1002	6.0884	3.9321	3.7961	2.5360	2.5122	4.8934	4.8815		1.7759	1.7800	6.9391	6.3478	6.2983	4.7808
H13	2.8729	2.1966	4.2698	1.1018	5.3432	3.4230	2.6182	2.5385	3.1015	4.7923	4.3790	1.7759		1.7777	6.2894	5.6656	5.2616	4.0133
H14	2.8260	2.1846	4.2925	1.0976	5.3317	2.6352	3.0882	3.0947	2.5436	4.5110	4.7751	1.7800	1.7777		6.3206	5.3360	5.5039	3.3845
H15	3.5411	4.7583	2.1948	6.0863	1.0996	4.0418	3.8197	4.8387	4.9300	2.5374	2.5013	6.9391	6.2894	6.3206		1.7671	1.7738	3.7986
H16	2.8942	4.3045	2.1986	5.3939	1.1007	2.7682	3.2595	4.7783	4.4426	2.5234	3.0985	6.3478	5.6656	5.3360	1.7671		1.7828	2.3008
H17	2.8501	4.2901	2.2011	5.3121	1.1024	3.3771	2.6454	4.4691	4.8053	3.1034	2.5606	6.2983	5.2616	5.5039	1.7738	1.7828		2.9282
H18	1.9815	3.2350	2.7240	3.7502	2.7469	0.9739	2.2672	4.0895	3.5340	3.1544	3.6948	4.7808	4.0133	3.3845	3.7986	2.3008	2.9282

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.785	C1	C2	H8	108.487
C1	C2	H9	107.851	C1	C3	C5	113.951
C1	C3	H10	108.411	C1	C3	H11	108.431
C1	O6	H18	107.811	C2	C1	C3	112.692
C2	C1	O6	106.404	C2	C1	H7	108.818
C2	C4	H12	111.145	C2	C4	H13	111.358
C2	C4	H14	110.661	C3	C1	O6	111.311
C3	C1	H7	108.502	C3	C5	H15	111.275
C3	C5	H16	111.507	C3	C5	H17	111.603
C4	C2	H8	110.093	C4	C2	H9	109.792
C5	C3	H10	109.609	C5	C3	H11	109.373
O6	C1	H7	109.032	H8	C2	H9	106.556
H10	C3	H11	106.816	H12	C4	H13	107.502
H12	C4	H14	108.175	H13	C4	H14	107.851
H15	C5	H16	106.854	H15	C5	H17	107.327
H16	C5	H17	108.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	-0.369
3	C	-0.347
4	C	-0.588
5	C	-0.618
6	O	-0.537
7	H	0.161
8	H	0.184
9	H	0.193
10	H	0.192
11	H	0.182
12	H	0.192
13	H	0.184
14	H	0.212
15	H	0.206
16	H	0.186
17	H	0.192
18	H	0.369

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

	x	y	z	Total
	1.070	-0.441	1.028	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.817	2.083	0.302
y	2.083	-40.009	1.647
z	0.302	1.647	-41.112

Traceless
	x	y	z
x	-0.256	2.083	0.302
y	2.083	0.955	1.647
z	0.302	1.647	-0.699

Polar
3z²-r²	-1.398
x²-y²	-0.808
xy	2.083
xz	0.302
yz	1.647

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

	x	y	z
x	11.301	0.127	0.065
y	0.127	9.079	0.158
z	0.065	0.158	8.571

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: BLYP/6-311G*

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 (3-Pentanol)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)