CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-272.673083
Energy at 298.15K	-272.686475
Nuclear repulsion energy	259.096295

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3631	14.56
2	A	3170	3015	22.47
3	A	3149	2995	27.47
4	A	3143	2989	46.95
5	A	3135	2982	52.34
6	A	3110	2958	21.41
7	A	3102	2950	0.89
8	A	3071	2920	30.56
9	A	3066	2916	49.62
10	A	3060	2910	23.64
11	A	3059	2909	2.78
12	A	2973	2827	53.66
13	A	1540	1465	7.55
14	A	1537	1462	6.61
15	A	1527	1452	7.41
16	A	1523	1449	6.06
17	A	1507	1434	2.61
18	A	1497	1424	0.75
19	A	1464	1392	8.12
20	A	1437	1367	1.78
21	A	1428	1358	6.41
22	A	1420	1350	15.09
23	A	1386	1318	0.12
24	A	1348	1282	19.27
25	A	1324	1259	3.01
26	A	1300	1236	9.70
27	A	1273	1210	28.26
28	A	1195	1136	27.55
29	A	1174	1117	3.39
30	A	1113	1059	6.76
31	A	1091	1038	26.36
32	A	1055	1003	3.98
33	A	1039	988	1.14
34	A	999	950	48.47
35	A	952	905	9.46
36	A	874	831	5.28
37	A	790	751	1.75
38	A	776	738	0.29
39	A	501	476	2.99
40	A	480	457	9.16
41	A	401	381	4.12
42	A	317	302	62.13
43	A	308	293	37.28
44	A	241	229	27.42
45	A	218	207	4.65
46	A	189	180	0.41
47	A	109	104	1.54
48	A	94	89	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36641.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34846.1 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 HSEh1PBE/6-31G*

A	B	C
0.25009	0.06348	0.05519

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.023	0.219
C2	-1.275	-0.682	-0.246
C3	1.255	-0.724	-0.204
C4	-2.551	-0.011	0.247
C5	2.542	-0.028	0.222
O6	-0.047	1.333	-0.329
H7	-0.027	0.082	1.323
H8	-1.237	-1.725	0.095
H9	-1.264	-0.706	-1.343
H10	1.239	-0.840	-1.295
H11	1.223	-1.734	0.226
H12	-3.441	-0.527	-0.129
H13	-2.602	-0.014	1.342
H14	-2.589	1.029	-0.088
H15	3.423	-0.615	-0.056
H16	2.646	0.951	-0.261
H17	2.576	0.122	1.308
H18	0.664	1.843	0.080

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5213	1.5280	2.5418	2.5521	1.4210	1.1063	2.1389	2.1320	2.1439	2.1460	3.4924	2.8254	2.7858	3.5022	2.8533	2.8074	1.9457
C2	1.5213		2.5310	1.5227	3.9012	2.3615	2.1451	1.0978	1.0982	2.7295	2.7516	2.1740	2.1737	2.1628	4.7029	4.2474	4.2300	3.2001
C3	1.5280	2.5310		3.8981	1.5240	2.4380	2.1507	2.7016	2.7649	1.0979	1.0982	4.7004	4.2149	4.2264	2.1761	2.1778	2.1789	2.6495
C4	2.5418	1.5227	3.8981		5.0931	2.8997	2.7451	2.1648	2.1603	4.1749	4.1485	1.0951	1.0968	1.0935	6.0122	5.3091	5.2372	3.7148
C5	2.5521	3.9012	1.5240	5.0931		2.9766	2.7978	4.1442	4.1711	2.1587	2.1567	6.0139	5.2643	5.2480	1.0946	1.0965	1.0975	2.6550
O6	1.4210	2.3615	2.4380	2.8997	2.9766		2.0728	3.3086	2.5828	2.7045	3.3661	3.8754	3.3369	2.5714	3.9891	2.7204	3.3207	0.9654
H7	1.1063	2.1451	2.1507	2.7451	2.7978	2.0728		2.4968	3.0433	3.0515	2.4626	3.7592	2.5760	3.0741	3.7810	3.2266	2.6036	2.2639
H8	2.1389	1.0978	2.7016	2.1648	4.1442	3.3086	2.4968		1.7628	2.9740	2.4631	2.5185	2.5186	3.0734	4.7927	4.7284	4.4067	4.0423
H9	2.1320	1.0982	2.7649	2.1603	4.1711	2.5828	3.0433	1.7628		2.5073	3.1154	2.4988	3.0789	2.5186	4.8617	4.3821	4.7396	3.4988
H10	2.1439	2.7295	1.0979	4.1749	2.1587	2.7045	3.0515	2.9740	2.5073		1.7646	4.8332	4.7318	4.4281	2.5211	2.5013	3.0811	3.0698
H11	2.1460	2.7516	1.0982	4.1485	2.1567	3.3661	2.4626	2.4631	3.1154	1.7646		4.8304	4.3393	4.7185	2.4848	3.0776	2.5393	3.6235
H12	3.4924	2.1740	4.7004	1.0951	6.0139	3.8754	3.7592	2.5185	2.4988	4.8332	4.8304		1.7698	1.7746	6.8650	6.2646	6.2199	4.7442
H13	2.8254	2.1737	4.2149	1.0968	5.2643	3.3369	2.5760	2.5186	3.0789	4.7318	4.3393	1.7698		1.7703	6.2141	5.5709	5.1793	3.9630
H14	2.7858	2.1628	4.2264	1.0935	5.2480	2.5714	3.0741	3.0734	2.5186	4.4281	4.7185	1.7746	1.7703		6.2330	5.2380	5.4265	3.3572
H15	3.5022	4.7029	2.1761	6.0122	1.0946	3.9891	3.7810	4.7927	4.8617	2.5211	2.4848	6.8650	6.2141	6.2330		1.7602	1.7676	3.6979
H16	2.8533	4.2474	2.1778	5.3091	1.0965	2.7204	3.2266	4.7284	4.3821	2.5013	3.0776	6.2646	5.5709	5.2380	1.7602		1.7763	2.2000
H17	2.8074	4.2300	2.1789	5.2372	1.0975	3.3207	2.6036	4.4067	4.7396	3.0811	2.5393	6.2199	5.1793	5.4265	1.7676	1.7763		2.8506
H18	1.9457	3.2001	2.6495	3.7148	2.6550	0.9654	2.2639	4.0423	3.4988	3.0698	3.6235	4.7442	3.9630	3.3572	3.6979	2.2000	2.8506

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	113.233	C1	C2	H8	108.417
C1	C2	H9	107.865	C1	C3	C5	113.484
C1	C3	H10	108.347	C1	C3	H11	108.494
C1	O6	H18	107.711	C2	C1	C3	112.204
C2	C1	O6	106.714	C2	C1	H7	108.412
C2	C4	H12	111.241	C2	C4	H13	111.116
C2	C4	H14	110.447	C3	C1	O6	111.480
C3	C1	H7	108.392	C3	C5	H15	111.349
C3	C5	H16	111.373	C3	C5	H17	111.404
C4	C2	H8	110.344	C4	C2	H9	109.967
C5	C3	H10	109.766	C5	C3	H11	109.599
O6	C1	H7	109.576	H8	C2	H9	106.777
H10	C3	H11	106.931	H12	C4	H13	107.692
H12	C4	H14	108.356	H13	C4	H14	107.858
H15	C5	H16	106.898	H15	C5	H17	107.484
H16	C5	H17	108.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.102
2	C	-0.315
3	C	-0.312
4	C	-0.518
5	C	-0.540
6	O	-0.637
7	H	0.130
8	H	0.157
9	H	0.170
10	H	0.170
11	H	0.158
12	H	0.165
13	H	0.159
14	H	0.193
15	H	0.180
16	H	0.163
17	H	0.167
18	H	0.409

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

	x	y	z	Total
	1.148	-0.430	0.922	1.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.890	2.129	0.247
y	2.129	-38.657	1.494
z	0.247	1.494	-39.739

Traceless
	x	y	z
x	0.308	2.129	0.247
y	2.129	0.658	1.494
z	0.247	1.494	-0.965

Polar
3z²-r²	-1.931
x²-y²	-0.233
xy	2.129
xz	0.247
yz	1.494

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

	x	y	z
x	9.876	0.150	0.073
y	0.150	8.081	0.050
z	0.073	0.050	7.670

<r²> (average value of r²) Å²

<r²>	223.447
(<r²>)^1/2	14.948

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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