CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.752193
Energy at 298.15K	-272.765352
Nuclear repulsion energy	240.485619

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3439	3.82
2	A'	3032	3009	51.71
3	A'	2966	2944	52.79
4	A'	2959	2936	40.99
5	A'	2943	2921	38.89
6	A'	2928	2905	21.12
7	A'	2898	2876	49.41
8	A'	1530	1518	1.87
9	A'	1519	1508	4.39
10	A'	1509	1498	2.00
11	A'	1501	1489	0.81
12	A'	1497	1485	0.16
13	A'	1419	1408	4.05
14	A'	1418	1407	6.87
15	A'	1372	1361	0.44
16	A'	1351	1341	4.74
17	A'	1293	1283	6.69
18	A'	1216	1207	35.22
19	A'	1107	1098	4.25
20	A'	1041	1033	0.06
21	A'	1016	1008	13.50
22	A'	972	965	4.39
23	A'	946	939	70.73
24	A'	876	869	10.31
25	A'	481	477	14.51
26	A'	356	354	0.13
27	A'	303	301	5.95
28	A'	132	131	1.96
29	A"	3028	3005	104.68
30	A"	3014	2991	54.96
31	A"	2979	2956	17.07
32	A"	2952	2930	4.54
33	A"	2928	2906	59.07
34	A"	1507	1496	6.51
35	A"	1319	1309	0.58
36	A"	1308	1298	0.96
37	A"	1284	1274	0.45
38	A"	1223	1214	0.02
39	A"	1158	1149	0.45
40	A"	990	983	1.06
41	A"	867	860	0.06
42	A"	784	778	0.20
43	A"	745	739	4.27
44	A"	273	271	140.81
45	A"	238	236	1.00
46	A"	143	142	2.59
47	A"	97	96	5.91
48	A"	70	70	1.58

Unscaled Zero Point Vibrational Energy (zpe) 35476.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35207.3 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/6-31G

A	B	C
0.51123	0.03687	0.03555

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.326	-2.852	0.000
H2	2.232	-3.253	0.000
C3	1.453	-1.380	0.000
H4	2.008	-1.032	0.896
H5	2.008	-1.032	-0.896
C6	0.029	-0.807	0.000
H7	-0.504	-1.196	-0.887
H8	-0.504	-1.196	0.887
C9	0.000	0.744	0.000
H10	0.546	1.125	0.887
H11	0.546	1.125	-0.887
C12	-1.438	1.327	0.000
H13	-1.984	0.946	0.885
H14	-1.984	0.946	-0.885
C15	-1.468	2.875	0.000
H16	-0.958	3.283	0.892
H17	-0.958	3.283	-0.892
H18	-2.503	3.258	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		0.9911	1.4774	2.1401	2.1401	2.4217	2.6224	2.6224	3.8326	4.1489	4.1489	5.0107	5.1152	5.1152	6.3724	6.6066	6.6066	7.2109
H2	0.9911		2.0287	2.4056	2.4056	3.2923	3.5362	3.5362	4.5781	4.7751	4.7751	5.8697	6.0162	6.0162	7.1589	7.3275	7.3275	8.0512
C3	1.4774	2.0287		1.1101	1.1101	1.5351	2.1565	2.1565	2.5734	2.8082	2.8082	3.9609	4.2436	4.2436	5.1614	5.3246	5.3246	6.0963
H4	2.1401	2.4056	1.1101		1.7928	2.1840	3.0848	2.5170	2.8264	2.6062	3.1579	4.2715	4.4551	4.7982	5.3059	5.2360	5.5329	6.2896
H5	2.1401	2.4056	1.1101	1.7928		2.1840	2.5170	3.0848	2.8264	3.1579	2.6062	4.2715	4.7982	4.4551	5.3059	5.5329	5.2360	6.2896
C6	2.4217	3.2923	1.5351	2.1840	2.1840		1.1058	1.1058	1.5510	2.1878	2.1878	2.5898	2.8123	2.8123	3.9748	4.3005	4.3005	4.7892
H7	2.6224	3.5362	2.1565	3.0848	2.5170	1.1058		1.7743	2.1921	3.1045	2.5477	2.8334	3.1500	2.6039	4.2772	4.8407	4.5020	4.9625
H8	2.6224	3.5362	2.1565	2.5170	3.0848	1.1058	1.7743		2.1921	2.5477	3.1045	2.8334	2.6039	3.1500	4.2772	4.5020	4.8407	4.9625
C9	3.8326	4.5781	2.5734	2.8264	2.8264	1.5510	2.1921	2.1921		1.1089	1.1089	1.5522	2.1821	2.1821	2.5880	2.8564	2.8564	3.5480
H10	4.1489	4.7751	2.8082	2.6062	3.1579	2.1878	3.1045	2.5477	1.1089		1.7737	2.1826	2.5361	3.0940	2.8114	2.6299	3.1749	3.8252
H11	4.1489	4.7751	2.8082	3.1579	2.6062	2.1878	2.5477	3.1045	1.1089	1.7737		2.1826	3.0940	2.5361	2.8114	3.1749	2.6299	3.8252
C12	5.0107	5.8697	3.9609	4.2715	4.2715	2.5898	2.8334	2.8334	1.5522	2.1826	2.1826		1.1077	1.1077	1.5484	2.2023	2.2023	2.2052
H13	5.1152	6.0162	4.2436	4.4551	4.7982	2.8123	3.1500	2.6039	2.1821	2.5361	3.0940	1.1077		1.7709	2.1846	2.5520	3.1098	2.5297
H14	5.1152	6.0162	4.2436	4.7982	4.4551	2.8123	2.6039	3.1500	2.1821	3.0940	2.5361	1.1077	1.7709		2.1846	3.1098	2.5520	2.5297
C15	6.3724	7.1589	5.1614	5.3059	5.3059	3.9748	4.2772	4.2772	2.5880	2.8114	2.8114	1.5484	2.1846	2.1846		1.1050	1.1050	1.1038
H16	6.6066	7.3275	5.3246	5.2360	5.5329	4.3005	4.8407	4.5020	2.8564	2.6299	3.1749	2.2023	2.5520	3.1098	1.1050		1.7836	1.7841
H17	6.6066	7.3275	5.3246	5.5329	5.2360	4.3005	4.5020	4.8407	2.8564	3.1749	2.6299	2.2023	3.1098	2.5520	1.1050	1.7836		1.7841
H18	7.2109	8.0512	6.0963	6.2896	6.2896	4.7892	4.9625	4.9625	3.5480	3.8252	3.8252	2.2052	2.5297	2.5297	1.1038	1.7841	1.7841

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	110.804	O1	C3	H5	110.804
O1	C3	C6	106.994	H2	O1	C3	108.945
C3	C6	H7	108.394	C3	C6	H8	108.394
C3	C6	C9	112.995	H4	C3	H5	107.710
H4	C3	C6	110.275	H5	C3	C6	110.275
C6	C9	H10	109.551	C6	C9	H11	109.551
C6	C9	C12	113.139	H7	C6	H8	106.705
H7	C6	C9	110.068	H8	C6	C9	110.068
C9	C12	H13	109.101	C9	C12	H14	109.101
C9	C12	C15	113.164	H10	C9	H11	106.218
H10	C9	C12	109.073	H11	C9	C12	109.073
C12	C15	H16	111.089	C12	C15	H17	111.089
C12	C15	H18	111.390	H13	C12	H14	106.135
H13	C12	C15	109.548	H14	C12	C15	109.548
H16	C15	H17	107.612	H16	C15	H18	107.743
H17	C15	H18	107.743

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.568
2	H	0.334
3	C	-0.027
4	H	0.103
5	H	0.103
6	C	-0.195
7	H	0.123
8	H	0.123
9	C	-0.207
10	H	0.103
11	H	0.103
12	C	-0.197
13	H	0.109
14	H	0.109
15	C	-0.367
16	H	0.117
17	H	0.117
18	H	0.116

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

	x	y	z	Total
	1.408	0.946	0.000	1.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.272	-4.366	0.000
y	-4.366	-43.655	0.000
z	0.000	0.000	-39.898

Traceless
	x	y	z
x	7.505	-4.366	0.000
y	-4.366	-6.570	0.000
z	0.000	0.000	-0.934

Polar
3z²-r²	-1.869
x²-y²	9.383
xy	-4.366
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	310.610
(<r²>)^1/2	17.624

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

using model chemistry: BLYP/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 (1-Pentanol)

using model chemistry: BLYP/6-31G

States and conformations

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