CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-50.013342
Energy at 298.15K	-50.026990
Nuclear repulsion energy	140.903354

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4038	3685	17.66
2	A'	3220	2938	85.18
3	A'	3171	2893	51.39
4	A'	3144	2869	37.50
5	A'	3143	2868	106.71
6	A'	3131	2857	70.97
7	A'	3124	2851	9.31
8	A'	1669	1523	4.40
9	A'	1653	1509	7.96
10	A'	1642	1498	0.43
11	A'	1636	1493	0.46
12	A'	1634	1491	1.50
13	A'	1576	1438	12.18
14	A'	1552	1416	3.13
15	A'	1532	1398	1.63
16	A'	1485	1355	2.97
17	A'	1409	1285	11.07
18	A'	1311	1196	59.64
19	A'	1209	1104	7.74
20	A'	1154	1053	24.60
21	A'	1144	1044	78.72
22	A'	1096	1000	25.64
23	A'	1066	973	6.74
24	A'	960	876	4.51
25	A'	521	475	16.32
26	A'	386	352	0.24
27	A'	331	302	7.40
28	A'	144	131	2.75
29	A"	3235	2952	212.99
30	A"	3220	2938	49.53
31	A"	3187	2908	10.67
32	A"	3184	2905	41.53
33	A"	3160	2883	3.10
34	A"	1637	1493	7.56
35	A"	1441	1315	0.81
36	A"	1429	1304	0.69
37	A"	1407	1284	0.03
38	A"	1345	1228	0.51
39	A"	1291	1178	3.50
40	A"	1069	976	1.09
41	A"	940	858	0.07
42	A"	842	769	0.50
43	A"	796	726	2.35
44	A"	285	260	199.13
45	A"	246	225	1.21
46	A"	150	137	2.83
47	A"	100	91	6.20
48	A"	76	69	4.39

Unscaled Zero Point Vibrational Energy (zpe) 38557.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35183.6 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/CEP-121G

A	B	C
0.52570	0.03742	0.03609

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.306	-2.833	0.000
H2	2.146	-3.281	0.000
C3	1.422	-1.390	0.000
H4	1.969	-1.064	0.883
H5	1.969	-1.064	-0.883
C6	0.008	-0.810	0.000
H7	-0.519	-1.187	-0.873
H8	-0.519	-1.187	0.873
C9	0.000	0.732	0.000
H10	0.539	1.101	0.874
H11	0.539	1.101	-0.874
C12	-1.425	1.325	0.000
H13	-1.965	0.959	0.872
H14	-1.965	0.959	-0.872
C15	-1.434	2.866	0.000
H16	-0.929	3.261	0.879
H17	-0.929	3.261	-0.879
H18	-2.451	3.253	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		0.9524	1.4474	2.0860	2.0860	2.4035	2.6078	2.6078	3.7968	4.1022	4.1022	4.9743	5.0834	5.0834	6.3237	6.5497	6.5497	7.1519
H2	0.9524		2.0243	2.3931	2.3931	3.2675	3.4998	3.4998	4.5507	4.7482	4.7482	5.8278	5.9701	5.9701	7.1137	7.2813	7.2813	7.9887
C3	1.4474	2.0243		1.0891	1.0891	1.5287	2.1377	2.1377	2.5548	2.7839	2.7839	3.9341	4.2137	4.2137	5.1261	5.2849	5.2849	6.0463
H4	2.0860	2.3931	1.0891		1.7665	2.1660	3.0478	2.4908	2.8075	2.5945	3.1334	4.2432	4.4240	4.7596	5.2733	5.2054	5.4956	6.2408
H5	2.0860	2.3931	1.0891	1.7665		2.1660	2.4908	3.0478	2.8075	3.1334	2.5945	4.2432	4.7596	4.4240	5.2733	5.4956	5.2054	6.2408
C6	2.4035	3.2675	1.5287	2.1660	2.1660		1.0868	1.0868	1.5424	2.1674	2.1674	2.5711	2.7901	2.7901	3.9491	4.2687	4.2687	4.7490
H7	2.6078	3.4998	2.1377	3.0478	2.4908	1.0868		1.7462	2.1711	3.0663	2.5201	2.8091	3.1216	2.5880	4.2459	4.7977	4.4663	4.9200
H8	2.6078	3.4998	2.1377	2.4908	3.0478	1.0868	1.7462		2.1711	2.5201	3.0663	2.8091	2.5880	3.1216	4.2459	4.4663	4.7977	4.9200
C9	3.7968	4.5507	2.5548	2.8075	2.8075	1.5424	2.1711	2.1711		1.0906	1.0906	1.5434	2.1622	2.1622	2.5713	2.8334	2.8334	3.5157
H10	4.1022	4.7482	2.7839	2.5945	3.1334	2.1674	3.0663	2.5201	1.0906		1.7474	2.1609	2.5079	3.0559	2.7879	2.6110	3.1447	3.7855
H11	4.1022	4.7482	2.7839	3.1334	2.5945	2.1674	2.5201	3.0663	1.0906	1.7474		2.1609	3.0559	2.5079	2.7879	3.1447	2.6110	3.7855
C12	4.9743	5.8278	3.9341	4.2432	4.2432	2.5711	2.8091	2.8091	1.5434	2.1609	2.1609		1.0892	1.0892	1.5417	2.1835	2.1835	2.1841
H13	5.0834	5.9701	4.2137	4.4240	4.7596	2.7901	3.1216	2.5880	2.1622	2.5079	3.0559	1.0892		1.7448	2.1633	2.5243	3.0724	2.5017
H14	5.0834	5.9701	4.2137	4.7596	4.4240	2.7901	2.5880	3.1216	2.1622	3.0559	2.5079	1.0892	1.7448		2.1633	3.0724	2.5243	2.5017
C15	6.3237	7.1137	5.1261	5.2733	5.2733	3.9491	4.2459	4.2459	2.5713	2.7879	2.7879	1.5417	2.1633	2.1633		1.0881	1.0881	1.0874
H16	6.5497	7.2813	5.2849	5.2054	5.4956	4.2687	4.7977	4.4663	2.8334	2.6110	3.1447	2.1835	2.5243	3.0724	1.0881		1.7580	1.7576
H17	6.5497	7.2813	5.2849	5.4956	5.2054	4.2687	4.4663	4.7977	2.8334	3.1447	2.6110	2.1835	3.0724	2.5243	1.0881	1.7580		1.7576
H18	7.1519	7.9887	6.0463	6.2408	6.2408	4.7490	4.9200	4.9200	3.5157	3.7855	3.7855	2.1841	2.5017	2.5017	1.0874	1.7576	1.7576

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	109.843	O1	C3	H5	109.843
O1	C3	C6	107.691	H2	O1	C3	113.416
C3	C6	H7	108.456	C3	C6	H8	108.456
C3	C6	C9	112.589	H4	C3	H5	108.375
H4	C3	C6	110.544	H5	C3	C6	110.544
C6	C9	H10	109.610	C6	C9	H11	109.610
C6	C9	C12	112.858	H7	C6	H8	106.906
H7	C6	C9	110.125	H8	C6	C9	110.125
C9	C12	H13	109.217	C9	C12	H14	109.217
C9	C12	C15	112.914	H10	C9	H11	106.474
H10	C9	C12	109.042	H11	C9	C12	109.042
C12	C15	H16	111.084	C12	C15	H17	111.084
C12	C15	H18	111.177	H13	C12	H14	106.440
H13	C12	C15	109.423	H14	C12	C15	109.423
H16	C15	H17	107.764	H16	C15	H18	107.786
H17	C15	H18	107.786

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.612
2	H	0.369
3	C	-0.052
4	H	0.115
5	H	0.115
6	C	-0.195
7	H	0.137
8	H	0.137
9	C	-0.246
10	H	0.112
11	H	0.112
12	C	-0.196
13	H	0.122
14	H	0.122
15	C	-0.460
16	H	0.136
17	H	0.136
18	H	0.147

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

	x	y	z	Total
	1.652	1.197	0.000	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.172	-4.867	0.000
y	-4.867	-45.628	0.000
z	0.000	0.000	-39.996

Traceless
	x	y	z
x	8.640	-4.867	0.000
y	-4.867	-8.544	0.000
z	0.000	0.000	-0.095

Polar
3z²-r²	-0.191
x²-y²	11.456
xy	-4.867
xz	0.000
yz	0.000

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

	x	y	z
x	8.691	-0.914	0.000
y	-0.914	9.606	0.000
z	0.000	0.000	7.736

<r²> (average value of r²) Å²

<r²>	248.716
(<r²>)^1/2	15.771

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

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