CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.218133
Energy at 298.15K	-271.231817
Nuclear repulsion energy	245.355329

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4191	3795	49.67
2	A'	3229	2924	57.18
3	A'	3173	2873	56.43
4	A'	3161	2863	32.29
5	A'	3155	2857	41.62
6	A'	3143	2846	33.50
7	A'	3123	2828	40.76
8	A'	1654	1498	3.04
9	A'	1631	1477	3.81
10	A'	1621	1468	0.27
11	A'	1611	1459	1.73
12	A'	1607	1455	0.42
13	A'	1598	1447	8.12
14	A'	1543	1397	0.61
15	A'	1535	1390	1.96
16	A'	1479	1339	12.26
17	A'	1404	1271	30.66
18	A'	1332	1206	51.68
19	A'	1211	1097	4.78
20	A'	1182	1070	92.96
21	A'	1130	1023	0.21
22	A'	1096	992	0.26
23	A'	1069	968	10.94
24	A'	956	866	1.98
25	A'	530	480	11.89
26	A'	386	350	0.10
27	A'	336	304	4.31
28	A'	145	131	1.51
29	A"	3228	2923	147.11
30	A"	3217	2913	35.09
31	A"	3188	2886	7.04
32	A"	3164	2865	5.97
33	A"	3148	2851	49.76
34	A"	1616	1464	4.77
35	A"	1442	1306	0.46
36	A"	1428	1293	0.42
37	A"	1408	1275	0.20
38	A"	1343	1216	1.01
39	A"	1295	1173	2.40
40	A"	1058	958	1.01
41	A"	923	836	0.12
42	A"	823	746	0.49
43	A"	781	708	1.81
44	A"	286	259	120.24
45	A"	264	239	2.04
46	A"	166	150	1.73
47	A"	106	96	4.19
48	A"	85	77	1.89

Unscaled Zero Point Vibrational Energy (zpe) 38597.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34950.1 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 HF/6-31G(2df,p)

A	B	C
0.53506	0.03818	0.03683

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.310	-2.786	0.000
H2	2.169	-3.166	0.000
C3	1.411	-1.388	0.000
H4	1.957	-1.042	0.878
H5	1.957	-1.042	-0.878
C6	0.009	-0.805	0.000
H7	-0.519	-1.183	-0.872
H8	-0.519	-1.183	0.872
C9	0.000	0.723	0.000
H10	0.541	1.090	0.871
H11	0.541	1.090	-0.871
C12	-1.410	1.315	0.000
H13	-1.952	0.950	0.871
H14	-1.952	0.950	-0.871
C15	-1.418	2.842	0.000
H16	-0.912	3.237	0.877
H17	-0.912	3.237	-0.877
H18	-2.432	3.230	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		0.9393	1.4010	2.0573	2.0573	2.3690	2.5836	2.5836	3.7448	4.0463	4.0463	4.9202	5.0351	5.0351	6.2540	6.4789	6.4789	7.0843
H2	0.9393		1.9320	2.3084	2.3084	3.1991	3.4522	3.4522	4.4522	4.6390	4.6390	5.7340	5.8887	5.8887	6.9970	7.1591	7.1591	7.8784
C3	1.4010	1.9320		1.0907	1.0907	1.5183	2.1283	2.1283	2.5392	2.7675	2.7675	3.9069	4.1877	4.1877	5.0893	5.2497	5.2497	6.0082
H4	2.0573	2.3084	1.0907		1.7569	2.1495	3.0357	2.4801	2.7772	2.5589	3.0999	4.2020	4.3868	4.7226	5.2195	5.1511	5.4422	6.1869
H5	2.0573	2.3084	1.0907	1.7569		2.1495	2.4801	3.0357	2.7772	3.0999	2.5589	4.2020	4.7226	4.3868	5.2195	5.4422	5.1511	6.1869
C6	2.3690	3.1991	1.5183	2.1495	2.1495		1.0874	1.0874	1.5281	2.1532	2.1532	2.5512	2.7724	2.7724	3.9169	4.2378	4.2378	4.7163
H7	2.5836	3.4522	2.1283	3.0357	2.4801	1.0874		1.7444	2.1590	3.0548	2.5083	2.7913	3.1048	2.5695	4.2154	4.7696	4.4371	4.8878
H8	2.5836	3.4522	2.1283	2.4801	3.0357	1.0874	1.7444		2.1590	2.5083	3.0548	2.7913	2.5695	3.1048	4.2154	4.4371	4.7696	4.8878
C9	3.7448	4.4522	2.5392	2.7772	2.7772	1.5281	2.1590	2.1590		1.0897	1.0897	1.5290	2.1492	2.1492	2.5501	2.8148	2.8148	3.4930
H10	4.0463	4.6390	2.7675	2.5589	3.0999	2.1532	3.0548	2.5083	1.0897		1.7428	2.1486	2.4970	3.0446	2.7689	2.5923	3.1271	3.7655
H11	4.0463	4.6390	2.7675	3.0999	2.5589	2.1532	2.5083	3.0548	1.0897	1.7428		2.1486	3.0446	2.4970	2.7689	3.1271	2.5923	3.7655
C12	4.9202	5.7340	3.9069	4.2020	4.2020	2.5512	2.7913	2.7913	1.5290	2.1486	2.1486		1.0884	1.0884	1.5276	2.1708	2.1708	2.1709
H13	5.0351	5.8887	4.1877	4.3868	4.7226	2.7724	3.1048	2.5695	2.1492	2.4970	3.0446	1.0884		1.7413	2.1500	2.5119	3.0603	2.4869
H14	5.0351	5.8887	4.1877	4.7226	4.3868	2.7724	2.5695	3.1048	2.1492	3.0446	2.4970	1.0884	1.7413		2.1500	3.0603	2.5119	2.4869
C15	6.2540	6.9970	5.0893	5.2195	5.2195	3.9169	4.2154	4.2154	2.5501	2.7689	2.7689	1.5276	2.1500	2.1500		1.0870	1.0870	1.0859
H16	6.4789	7.1591	5.2497	5.1511	5.4422	4.2378	4.7696	4.4371	2.8148	2.5923	3.1271	2.1708	2.5119	3.0603	1.0870		1.7550	1.7553
H17	6.4789	7.1591	5.2497	5.4422	5.1511	4.2378	4.4371	4.7696	2.8148	3.1271	2.5923	2.1708	3.0603	2.5119	1.0870	1.7550		1.7553
H18	7.0843	7.8784	6.0082	6.1869	6.1869	4.7163	4.8878	4.8878	3.4930	3.7655	3.7655	2.1709	2.4869	2.4869	1.0859	1.7553	1.7553

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	110.697	O1	C3	H5	110.697
O1	C3	C6	108.417	H2	O1	C3	109.708
C3	C6	H7	108.393	C3	C6	H8	108.393
C3	C6	C9	112.919	H4	C3	H5	107.300
H4	C3	C6	109.864	H5	C3	C6	109.864
C6	C9	H10	109.533	C6	C9	H11	109.533
C6	C9	C12	113.126	H7	C6	H8	106.664
H7	C6	C9	110.127	H8	C6	C9	110.127
C9	C12	H13	109.238	C9	C12	H14	109.238
C9	C12	C15	113.082	H10	C9	H11	106.194
H10	C9	C12	109.109	H11	C9	C12	109.109
C12	C15	H16	111.136	C12	C15	H17	111.136
C12	C15	H18	111.205	H13	C12	H14	106.251
H13	C12	C15	109.402	H14	C12	C15	109.402
H16	C15	H17	107.661	H16	C15	H18	107.767
H17	C15	H18	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.573
2	H	0.326
3	C	0.020
4	H	0.102
5	H	0.102
6	C	-0.229
7	H	0.130
8	H	0.130
9	C	-0.242
10	H	0.116
11	H	0.116
12	C	-0.220
13	H	0.120
14	H	0.120
15	C	-0.409
16	H	0.129
17	H	0.129
18	H	0.133

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

	x	y	z	Total
	1.258	0.751	0.000	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.730	-3.738	0.000
y	-3.738	-43.314	0.000
z	0.000	0.000	-39.373

Traceless
	x	y	z
x	6.613	-3.738	0.000
y	-3.738	-6.262	0.000
z	0.000	0.000	-0.351

Polar
3z²-r²	-0.702
x²-y²	8.583
xy	-3.738
xz	0.000
yz	0.000

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

	x	y	z
x	8.500	-1.019	0.000
y	-1.019	9.438	0.000
z	0.000	0.000	7.538

<r²> (average value of r²) Å²

<r²>	300.494
(<r²>)^1/2	17.335

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

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