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	-272.605945
Energy at 298.15K	-272.619152
Nuclear repulsion energy	257.081827

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	3643	3583	5.44
2	A	3081	3030	22.08
3	A	3060	3010	26.86
4	A	3054	3004	44.04
5	A	3044	2994	52.69
6	A	3017	2968	24.32
7	A	3010	2960	0.83
8	A	2985	2936	32.46
9	A	2976	2927	58.79
10	A	2973	2924	16.61
11	A	2968	2919	1.73
12	A	2869	2822	56.80
13	A	1495	1471	7.30
14	A	1492	1467	5.94
15	A	1482	1458	6.64
16	A	1478	1454	5.57
17	A	1460	1436	2.48
18	A	1450	1426	0.58
19	A	1408	1384	7.57
20	A	1386	1363	3.24
21	A	1381	1358	4.51
22	A	1363	1341	13.86
23	A	1337	1315	0.31
24	A	1303	1282	15.06
25	A	1277	1256	4.81
26	A	1258	1237	9.80
27	A	1231	1211	23.71
28	A	1144	1125	18.80
29	A	1131	1112	4.20
30	A	1073	1056	6.72
31	A	1050	1032	21.29
32	A	1018	1001	3.87
33	A	1005	988	0.97
34	A	954	939	54.87
35	A	919	904	10.86
36	A	844	830	5.29
37	A	764	751	1.82
38	A	754	742	0.29
39	A	482	474	2.64
40	A	466	458	8.55
41	A	388	382	4.51
42	A	310	305	60.62
43	A	299	294	28.97
44	A	237	233	25.89
45	A	214	211	4.37
46	A	183	180	0.36
47	A	110	108	1.74
48	A	94	93	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35461.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34876.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.24578	0.06254	0.05435

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	-0.009	0.022	0.221
C2	-1.285	-0.684	-0.250
C3	1.265	-0.728	-0.207
C4	-2.570	-0.016	0.250
C5	2.561	-0.032	0.225
O6	-0.050	1.349	-0.330
H7	-0.027	0.077	1.335
H8	-1.243	-1.737	0.086
H9	-1.273	-0.702	-1.356
H10	1.249	-0.839	-1.308
H11	1.232	-1.748	0.220
H12	-3.465	-0.531	-0.136
H13	-2.623	-0.031	1.354
H14	-2.607	1.036	-0.075
H15	3.449	-0.614	-0.072
H16	2.658	0.964	-0.245
H17	2.602	0.102	1.322
H18	0.682	1.849	0.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5316	1.5390	2.5609	2.5706	1.4376	1.1160	2.1528	2.1468	2.1592	2.1617	3.5182	2.8497	2.8046	3.5283	2.8668	2.8351	1.9577
C2	1.5316		2.5502	1.5322	3.9291	2.3798	2.1617	1.1063	1.1068	2.7505	2.7721	2.1890	2.1885	2.1769	4.7373	4.2730	4.2653	3.2234
C3	1.5390	2.5502		3.9269	1.5332	2.4615	2.1667	2.7194	2.7863	1.1064	1.1069	4.7348	4.2476	4.2571	2.1910	2.1915	2.1941	2.6573
C4	2.5609	1.5322	3.9269		5.1306	2.9235	2.7664	2.1794	2.1752	4.2061	4.1776	1.1033	1.1051	1.1017	6.0568	5.3417	5.2829	3.7517
C5	2.5706	3.9291	1.5332	5.1306		3.0056	2.8177	4.1710	4.2013	2.1730	2.1710	6.0576	5.3058	5.2858	1.1028	1.1051	1.1057	2.6619
O6	1.4376	2.3798	2.4615	2.9235	3.0056		2.0955	3.3349	2.5995	2.7267	3.3971	3.9034	3.3705	2.5886	4.0208	2.7371	3.3646	0.9778
H7	1.1160	2.1617	2.1667	2.7664	2.8177	2.0955		2.5160	3.0667	3.0747	2.4817	3.7894	2.5991	3.0931	3.8127	3.2390	2.6288	2.2817
H8	2.1528	1.1063	2.7194	2.1794	4.1710	3.3349	2.5160		1.7757	2.9939	2.4783	2.5380	2.5344	3.0949	4.8269	4.7563	4.4376	4.0696
H9	2.1468	1.1068	2.7863	2.1752	4.2013	2.5995	3.0667	1.7757		2.5270	3.1390	2.5143	3.1011	2.5383	4.8946	4.4119	4.7788	3.5215
H10	2.1592	2.7505	1.1064	4.2061	2.1730	2.7267	3.0747	2.9939	2.5270		1.7781	4.8679	4.7684	4.4622	2.5330	2.5226	3.1034	3.0792
H11	2.1617	2.7721	1.1069	4.1776	2.1710	3.3971	2.4817	2.4783	3.1390	1.7781		4.8650	4.3700	4.7516	2.5073	3.0992	2.5523	3.6410
H12	3.5182	2.1890	4.7348	1.1033	6.0576	3.9034	3.7894	2.5380	2.5143	4.8679	4.8650		1.7830	1.7882	6.9149	6.3042	6.2721	4.7865
H13	2.8497	2.1885	4.2476	1.1051	5.3058	3.3705	2.5991	2.5344	3.1011	4.7684	4.3700	1.7830		1.7832	6.2646	5.6072	5.2273	4.0087
H14	2.8046	2.1769	4.2571	1.1017	5.2858	2.5886	3.0931	3.0949	2.5383	4.4622	4.7516	1.7882	1.7832		6.2770	5.2686	5.4737	3.3915
H15	3.5283	4.7373	2.1910	6.0568	1.1028	4.0208	3.8127	4.8269	4.8946	2.5330	2.5073	6.9149	6.2646	6.2770		1.7736	1.7810	3.7076
H16	2.8668	4.2730	2.1915	5.3417	1.1051	2.7371	3.2390	4.7563	4.4119	2.5226	3.0992	6.3042	5.6072	5.2686	1.7736		1.7896	2.1901
H17	2.8351	4.2653	2.1941	5.2829	1.1057	3.3646	2.6288	4.4376	4.7788	3.1034	2.5523	6.2721	5.2273	5.4737	1.7810	1.7896		2.8762
H18	1.9577	3.2234	2.6573	3.7517	2.6619	0.9778	2.2817	4.0696	3.5215	3.0792	3.6410	4.7865	4.0087	3.3915	3.7076	2.1901	2.8762

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	113.411	C1	C2	H8	108.316
C1	C2	H9	107.823	C1	C3	C5	113.596
C1	C3	H10	108.304	C1	C3	H11	108.472
C1	O6	H18	106.740	C2	C1	C3	112.308
C2	C1	O6	106.506	C2	C1	H7	108.445
C2	C4	H12	111.273	C2	C4	H13	111.132
C2	C4	H14	110.418	C3	C1	O6	111.525
C3	C1	H7	108.342	C3	C5	H15	111.398
C3	C5	H16	111.295	C3	C5	H17	111.464
C4	C2	H8	110.343	C4	C2	H9	109.980
C5	C3	H10	109.760	C5	C3	H11	109.580
O6	C1	H7	109.654	H8	C2	H9	106.714
H10	C3	H11	106.901	H12	C4	H13	107.686
H12	C4	H14	108.387	H13	C4	H14	107.814
H15	C5	H16	106.889	H15	C5	H17	107.497
H16	C5	H17	108.082

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.099
2	C	-0.284
3	C	-0.281
4	C	-0.487
5	C	-0.507
6	O	-0.590
7	H	0.114
8	H	0.143
9	H	0.155
10	H	0.154
11	H	0.143
12	H	0.152
13	H	0.148
14	H	0.180
15	H	0.167
16	H	0.151
17	H	0.156
18	H	0.386

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

	x	y	z	Total
	1.115	-0.407	0.861	1.466
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.954	2.087	0.249
y	2.087	-38.820	1.426
z	0.249	1.426	-39.882

Traceless
	x	y	z
x	0.397	2.087	0.249
y	2.087	0.598	1.426
z	0.249	1.426	-0.995

Polar
3z²-r²	-1.990
x²-y²	-0.134
xy	2.087
xz	0.249
yz	1.426

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

	x	y	z
x	10.412	0.147	0.082
y	0.147	8.361	0.058
z	0.082	0.058	7.871

<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: 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 (3-Pentanol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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