CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-272.772983
Energy at 298.15K	-272.786315
HF Energy	-272.772983
Nuclear repulsion energy	245.417592

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3734	30.51
2	A'	3116	2995	35.84
3	A'	3043	2925	64.84
4	A'	3039	2921	29.36
5	A'	3031	2913	17.89
6	A'	3014	2897	15.02
7	A'	2979	2863	52.63
8	A'	1523	1464	3.64
9	A'	1506	1447	7.73
10	A'	1496	1437	0.60
11	A'	1485	1427	0.78
12	A'	1481	1423	0.06
13	A'	1458	1401	4.75
14	A'	1407	1352	4.32
15	A'	1405	1351	0.23
16	A'	1357	1304	9.80
17	A'	1293	1243	28.08
18	A'	1238	1190	20.90
19	A'	1135	1091	6.27
20	A'	1092	1049	0.13
21	A'	1090	1048	95.15
22	A'	1056	1015	1.94
23	A'	1018	978	12.31
24	A'	908	873	4.09
25	A'	497	478	11.54
26	A'	365	350	0.04
27	A'	313	301	4.22
28	A'	133	128	1.35
29	A"	3109	2988	62.44
30	A"	3089	2969	54.51
31	A"	3066	2947	7.45
32	A"	3040	2922	2.37
33	A"	3007	2890	43.14
34	A"	1494	1436	7.90
35	A"	1332	1280	0.54
36	A"	1321	1270	0.73
37	A"	1298	1247	0.00
38	A"	1237	1189	0.38
39	A"	1189	1143	0.95
40	A"	988	950	0.99
41	A"	860	827	0.01
42	A"	773	743	0.15
43	A"	736	707	4.09
44	A"	266	256	107.28
45	A"	248	238	1.74
46	A"	152	146	1.50
47	A"	101	97	4.02
48	A"	76	73	1.09

Unscaled Zero Point Vibrational Energy (zpe) 36371.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34957.0 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/cc-pVTZ

A	B	C
0.53274	0.03841	0.03705

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.304	-2.811	0.000
H2	2.194	-3.168	0.000
C3	1.386	-1.393	0.000
H4	1.922	-1.034	0.889
H5	1.922	-1.034	-0.889
C6	-0.012	-0.809	0.000
H7	-0.545	-1.179	-0.878
H8	-0.545	-1.179	0.878
C9	0.000	0.717	0.000
H10	0.541	1.077	0.880
H11	0.541	1.077	-0.880
C12	-1.402	1.330	0.000
H13	-1.942	0.976	0.881
H14	-1.942	0.976	-0.881
C15	-1.383	2.860	0.000
H16	-0.860	3.239	0.880
H17	-0.860	3.239	-0.880
H18	-2.392	3.275	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9597	1.4202	2.0817	2.0817	2.3954	2.6178	2.6178	3.7617	4.0585	4.0585	4.9465	5.0644	5.0644	6.2751	6.4849	6.4849	7.1201
H2	0.9597		1.9501	2.3285	2.3285	3.2299	3.4975	3.4975	4.4625	4.6398	4.6398	5.7591	5.9208	5.9208	7.0096	7.1519	7.1519	7.9087
C3	1.4202	1.9501		1.0988	1.0988	1.5154	2.1324	2.1324	2.5254	2.7551	2.7551	3.8977	4.1792	4.1792	5.0753	5.2226	5.2226	6.0058
H4	2.0817	2.3285	1.0988		1.7784	2.1406	3.0384	2.4712	2.7481	2.5222	3.0808	4.1748	4.3552	4.7013	5.1840	5.0982	5.3964	6.1617
H5	2.0817	2.3285	1.0988	1.7784		2.1406	2.4712	3.0384	2.7481	3.0808	2.5222	4.1748	4.7013	4.3552	5.1840	5.3964	5.0982	6.1617
C6	2.3954	3.2299	1.5154	2.1406	2.1406		1.0918	1.0918	1.5268	2.1534	2.1534	2.5511	2.7725	2.7725	3.9169	4.2283	4.2283	4.7270
H7	2.6178	3.4975	2.1324	3.0384	2.4712	1.0918		1.7570	2.1595	3.0589	2.5030	2.7925	3.1128	2.5676	4.2170	4.7646	4.4284	4.9007
H8	2.6178	3.4975	2.1324	2.4712	3.0384	1.0918	1.7570		2.1595	2.5030	3.0589	2.7925	2.5676	3.1128	4.2170	4.4284	4.7646	4.9007
C9	3.7617	4.4625	2.5254	2.7481	2.7481	1.5268	2.1595	2.1595		1.0936	1.0936	1.5302	2.1479	2.1479	2.5499	2.8052	2.8052	3.5017
H10	4.0585	4.6398	2.7551	2.5222	3.0808	2.1534	3.0589	2.5030	1.0936		1.7599	2.1483	2.4847	3.0456	2.7668	2.5761	3.1197	3.7695
H11	4.0585	4.6398	2.7551	3.0808	2.5222	2.1534	2.5030	3.0589	1.0936	1.7599		2.1483	3.0456	2.4847	2.7668	3.1197	2.5761	3.7695
C12	4.9465	5.7591	3.8977	4.1748	4.1748	2.5511	2.7925	2.7925	1.5302	2.1483	2.1483		1.0921	1.0921	1.5305	2.1708	2.1708	2.1825
H13	5.0644	5.9208	4.1792	4.3552	4.7013	2.7725	3.1128	2.5676	2.1479	2.4847	3.0456	1.0921		1.7626	2.1539	2.5081	3.0646	2.5031
H14	5.0644	5.9208	4.1792	4.7013	4.3552	2.7725	2.5676	3.1128	2.1479	3.0456	2.4847	1.0921	1.7626		2.1539	3.0646	2.5081	2.5031
C15	6.2751	7.0096	5.0753	5.1840	5.1840	3.9169	4.2170	4.2170	2.5499	2.7668	2.7668	1.5305	2.1539	2.1539		1.0911	1.0911	1.0913
H16	6.4849	7.1519	5.2226	5.0982	5.3964	4.2283	4.7646	4.4284	2.8052	2.5761	3.1197	2.1708	2.5081	3.0646	1.0911		1.7593	1.7671
H17	6.4849	7.1519	5.2226	5.3964	5.0982	4.2283	4.4284	4.7646	2.8052	3.1197	2.5761	2.1708	3.0646	2.5081	1.0911	1.7593		1.7671
H18	7.1201	7.9087	6.0058	6.1617	6.1617	4.7270	4.9007	4.9007	3.5017	3.7695	3.7695	2.1825	2.5031	2.5031	1.0913	1.7671	1.7671

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.818	O1	C3	H5	110.818
O1	C3	C6	109.323	H2	O1	C3	108.499
C3	C6	H7	108.657	C3	C6	H8	108.657
C3	C6	C9	112.223	H4	C3	H5	108.048
H4	C3	C6	108.893	H5	C3	C6	108.893
C6	C9	H10	109.410	C6	C9	H11	109.410
C6	C9	C12	113.132	H7	C6	H8	107.156
H7	C6	C9	110.000	H8	C6	C9	110.000
C9	C12	H13	108.839	C9	C12	H14	108.839
C9	C12	C15	112.843	H10	C9	H11	107.147
H10	C9	C12	108.782	H11	C9	C12	108.782
C12	C15	H16	110.682	C12	C15	H17	110.682
C12	C15	H18	111.608	H13	C12	H14	107.605
H13	C12	C15	109.289	H14	C12	C15	109.289
H16	C15	H17	107.448	H16	C15	H18	108.136
H17	C15	H18	108.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.323
2	H	0.190
3	C	0.025
4	H	0.047
5	H	0.047
6	C	-0.156
7	H	0.091
8	H	0.091
9	C	-0.166
10	H	0.079
11	H	0.079
12	C	-0.158
13	H	0.087
14	H	0.087
15	C	-0.299
16	H	0.091
17	H	0.091
18	H	0.100

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

	x	y	z	Total
	1.202	0.694	0.000	1.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.129	-3.881	0.000
y	-3.881	-43.223	0.000
z	0.000	0.000	-39.621

Traceless
	x	y	z
x	6.293	-3.881	0.000
y	-3.881	-5.848	0.000
z	0.000	0.000	-0.445

Polar
3z²-r²	-0.890
x²-y²	8.094
xy	-3.881
xz	0.000
yz	0.000

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

	x	y	z
x	9.945	-1.257	0.000
y	-1.257	11.209	0.000
z	0.000	0.000	8.482

<r²> (average value of r²) Å²

<r²>	299.170
(<r²>)^1/2	17.297

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: HSEh1PBE/cc-pVTZ

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 (1-Pentanol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)