CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.651044
Energy at 298.15K	-272.664436
HF Energy	-272.651044
Nuclear repulsion energy	259.087780

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3635	15.20
2	A	3172	3015	21.38
3	A	3152	2995	26.34
4	A	3145	2989	45.60
5	A	3138	2982	49.71
6	A	3113	2958	20.65
7	A	3105	2951	0.86
8	A	3072	2919	29.31
9	A	3068	2916	47.91
10	A	3062	2910	23.31
11	A	3061	2909	3.04
12	A	2976	2828	52.69
13	A	1541	1464	7.73
14	A	1537	1460	6.80
15	A	1527	1451	7.57
16	A	1523	1447	6.20
17	A	1507	1432	2.81
18	A	1497	1423	0.77
19	A	1464	1391	7.91
20	A	1437	1366	1.87
21	A	1428	1357	6.75
22	A	1420	1349	15.50
23	A	1385	1316	0.11
24	A	1348	1281	19.28
25	A	1324	1258	2.76
26	A	1299	1235	9.86
27	A	1273	1209	27.76
28	A	1196	1137	28.18
29	A	1175	1116	3.40
30	A	1114	1059	6.27
31	A	1092	1038	26.54
32	A	1055	1002	4.08
33	A	1040	988	1.19
34	A	1001	951	47.96
35	A	952	905	9.54
36	A	874	831	5.40
37	A	790	751	1.83
38	A	776	737	0.30
39	A	500	475	2.97
40	A	480	456	9.27
41	A	401	381	4.27
42	A	318	303	64.59
43	A	307	292	34.50
44	A	241	229	27.92
45	A	218	207	4.42
46	A	189	179	0.38
47	A	109	104	1.51
48	A	94	89	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36660.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34838.2 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 PBE1PBE/6-31G*

A	B	C
0.25010	0.06347	0.05518

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.024	0.219
C2	-1.275	-0.682	-0.245
C3	1.255	-0.723	-0.204
C4	-2.551	-0.012	0.247
C5	2.543	-0.029	0.222
O6	-0.048	1.334	-0.329
H7	-0.027	0.082	1.323
H8	-1.236	-1.725	0.097
H9	-1.264	-0.707	-1.343
H10	1.239	-0.838	-1.296
H11	1.222	-1.734	0.224
H12	-3.441	-0.529	-0.129
H13	-2.602	-0.014	1.342
H14	-2.590	1.028	-0.089
H15	3.423	-0.616	-0.057
H16	2.647	0.951	-0.260
H17	2.577	0.120	1.309
H18	0.662	1.843	0.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	1.5282	2.5422	2.5526	1.4202	1.1064	2.1392	2.1324	2.1441	2.1463	3.4928	2.8256	2.7867	3.5026	2.8539	2.8083	1.9445
C2	1.5216		2.5309	1.5228	3.9015	2.3614	2.1451	1.0979	1.0983	2.7300	2.7505	2.1739	2.1738	2.1631	4.7028	4.2485	4.2303	3.1996
C3	1.5282	2.5309		3.8983	1.5241	2.4378	2.1509	2.7016	2.7646	1.0980	1.0982	4.7002	4.2153	4.2271	2.1760	2.1781	2.1792	2.6495
C4	2.5422	1.5228	3.8983		5.0939	2.8998	2.7457	2.1646	2.1603	4.1752	4.1481	1.0952	1.0969	1.0936	6.0126	5.3107	5.2384	3.7142
C5	2.5526	3.9015	1.5241	5.0939		2.9780	2.7979	4.1439	4.1716	2.1586	2.1567	6.0144	5.2648	5.2500	1.0948	1.0966	1.0976	2.6569
O6	1.4202	2.3614	2.4378	2.8998	2.9780		2.0724	3.3084	2.5833	2.7035	3.3658	3.8758	3.3363	2.5723	3.9901	2.7224	3.3230	0.9653
H7	1.1064	2.1451	2.1509	2.7457	2.7979	2.0724		2.4963	3.0434	3.0517	2.4632	3.7595	2.5764	3.0757	3.7813	3.2264	2.6040	2.2626
H8	2.1392	1.0979	2.7016	2.1646	4.1439	3.3084	2.4963		1.7630	2.9755	2.4619	2.5178	2.5186	3.0735	4.7920	4.7290	4.4057	4.0415
H9	2.1324	1.0983	2.7646	2.1603	4.1716	2.5833	3.0434	1.7630		2.5075	3.1135	2.4987	3.0791	2.5186	4.8615	4.3841	4.7403	3.4992
H10	2.1441	2.7300	1.0980	4.1752	2.1586	2.7035	3.0517	2.9755	2.5075		1.7648	4.8335	4.7324	4.4282	2.5207	2.5015	3.0813	3.0692
H11	2.1463	2.7505	1.0982	4.1481	2.1567	3.3658	2.4632	2.4619	3.1135	1.7648		4.8291	4.3396	4.7187	2.4846	3.0777	2.5392	3.6236
H12	3.4928	2.1739	4.7002	1.0952	6.0144	3.8758	3.7595	2.5178	2.4987	4.8335	4.8291		1.7700	1.7748	6.8648	6.2663	6.2206	4.7441
H13	2.8256	2.1738	4.2153	1.0969	5.2648	3.3363	2.5764	2.5186	3.0791	4.7324	4.3396	1.7700		1.7706	6.2146	5.5717	5.1801	3.9615
H14	2.7867	2.1631	4.2271	1.0936	5.2500	2.5723	3.0757	3.0735	2.5186	4.4282	4.7187	1.7748	1.7706		6.2345	5.2407	5.4294	3.3577
H15	3.5026	4.7028	2.1760	6.0126	1.0948	3.9901	3.7813	4.7920	4.8615	2.5207	2.4846	6.8648	6.2146	6.2345		1.7603	1.7678	3.6998
H16	2.8539	4.2485	2.1781	5.3107	1.0966	2.7224	3.2264	4.7290	4.3841	2.5015	3.0777	6.2663	5.5717	5.2407	1.7603		1.7766	2.2023
H17	2.8083	4.2303	2.1792	5.2384	1.0976	3.3230	2.6040	4.4057	4.7403	3.0813	2.5392	6.2206	5.1801	5.4294	1.7678	1.7766		2.8535
H18	1.9445	3.1996	2.6495	3.7142	2.6569	0.9653	2.2626	4.0415	3.4992	3.0692	3.6236	4.7441	3.9615	3.3577	3.6998	2.2023	2.8535

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	113.241	C1	C2	H8	108.419
C1	C2	H9	107.871	C1	C3	C5	113.500
C1	C3	H10	108.339	C1	C3	H11	108.496
C1	O6	H18	107.678	C2	C1	C3	112.169
C2	C1	O6	106.732	C2	C1	H7	108.392
C2	C4	H12	111.221	C2	C4	H13	111.117
C2	C4	H14	110.457	C3	C1	O6	111.497
C3	C1	H7	108.388	C3	C5	H15	111.325
C3	C5	H16	111.380	C3	C5	H17	111.411
C4	C2	H8	110.324	C4	C2	H9	109.960
C5	C3	H10	109.756	C5	C3	H11	109.586
O6	C1	H7	109.600	H8	C2	H9	106.789
H10	C3	H11	106.943	H12	C4	H13	107.691
H12	C4	H14	108.358	H13	C4	H14	107.867
H15	C5	H16	106.894	H15	C5	H17	107.486
H16	C5	H17	108.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	-0.322
3	C	-0.319
4	C	-0.524
5	C	-0.547
6	O	-0.637
7	H	0.133
8	H	0.160
9	H	0.173
10	H	0.173
11	H	0.161
12	H	0.167
13	H	0.162
14	H	0.196
15	H	0.183
16	H	0.166
17	H	0.169
18	H	0.410

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

	x	y	z	Total
	1.147	-0.429	0.924	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.889	2.130	0.248
y	2.130	-38.635	1.497
z	0.248	1.497	-39.718

Traceless
	x	y	z
x	0.287	2.130	0.248
y	2.130	0.669	1.497
z	0.248	1.497	-0.956

Polar
3z²-r²	-1.912
x²-y²	-0.254
xy	2.130
xz	0.248
yz	1.497

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

	x	y	z
x	9.859	0.149	0.072
y	0.149	8.067	0.050
z	0.072	0.050	7.660

<r²> (average value of r²) Å²

<r²>	223.478
(<r²>)^1/2	14.949

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

using model chemistry: PBE1PBE/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 (3-Pentanol)

using model chemistry: PBE1PBE/6-31G*

States and conformations

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