CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-50.002970
Energy at 298.15K	-50.016654
Nuclear repulsion energy	146.072690

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4068	3667	16.70
2	A	3304	2979	92.26
3	A	3293	2969	245.84
4	A	3277	2954	45.65
5	A	3277	2954	112.19
6	A	3274	2951	19.56
7	A	3239	2920	11.82
8	A	3226	2908	48.28
9	A	3217	2900	81.42
10	A	3205	2889	19.27
11	A	3200	2885	54.19
12	A	3193	2878	79.22
13	A	1649	1486	9.35
14	A	1639	1478	1.46
15	A	1635	1474	8.47
16	A	1633	1472	2.48
17	A	1632	1471	5.67
18	A	1625	1465	1.65
19	A	1562	1408	20.70
20	A	1558	1404	1.06
21	A	1556	1402	9.39
22	A	1523	1373	12.08
23	A	1498	1350	12.76
24	A	1441	1299	3.82
25	A	1434	1293	1.25
26	A	1393	1255	7.08
27	A	1338	1206	26.47
28	A	1290	1163	28.80
29	A	1240	1118	43.04
30	A	1191	1073	66.28
31	A	1169	1054	0.29
32	A	1114	1004	1.29
33	A	1099	991	3.55
34	A	1045	942	21.94
35	A	980	883	33.83
36	A	954	860	0.79
37	A	897	808	0.91
38	A	806	727	3.08
39	A	516	465	12.88
40	A	475	428	1.81
41	A	429	387	11.95
42	A	338	305	1.30
43	A	298	269	206.47
44	A	261	236	0.67
45	A	244	220	0.53
46	A	195	176	3.40
47	A	111	100	0.06
48	A	76	68	1.24

Unscaled Zero Point Vibrational Energy (zpe) 38808.0 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34981.5 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-31G

A	B	C
0.22867	0.05653	0.04873

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.563	1.294	0.208
H2	-0.920	2.106	-0.130
H3	-2.576	1.511	-0.136
H4	-1.568	1.283	1.297
O5	-1.991	-1.120	0.089
H6	-2.889	-0.990	-0.213
C7	-1.080	-0.065	-0.334
H8	-1.065	-0.038	-1.426
C9	0.302	-0.492	0.184
H10	0.278	-0.493	1.275
C11	2.839	-0.152	0.144
H12	3.655	0.476	-0.217
H13	2.896	-0.182	1.233
H14	3.006	-1.165	-0.226
C15	1.468	0.388	-0.322
H16	1.449	0.430	-1.415
H17	1.351	1.414	0.032
H18	0.463	-1.523	-0.128

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0894	1.0921	1.0897	2.4544	2.6745	1.5400	2.1653	2.5814	2.7785	4.6335	5.2981	4.8070	5.2059	3.2069	3.5278	2.9215	3.4854
H2	1.0894		1.7595	1.7705	3.4060	3.6701	2.1860	2.5086	2.8874	3.1881	4.3932	4.8569	4.6531	5.1102	2.9473	3.1728	2.3796	3.8830
H3	1.0921	1.7595		1.7673	2.7055	2.5225	2.1820	2.5193	3.5209	3.7625	5.6718	6.3167	5.8893	6.1908	4.2010	4.3590	3.9319	4.2944
H4	1.0897	1.7705	1.7673		2.7233	3.0325	2.1720	3.0682	2.8082	2.5624	4.7764	5.4976	4.6987	5.4069	3.5555	4.1453	3.1841	3.7459
O5	2.4544	3.4060	2.7055	2.7233		0.9569	1.4565	2.0792	2.3788	2.6356	4.9263	5.8748	5.1056	5.0065	3.7955	4.0610	4.1942	2.4957
H6	2.6745	3.6701	2.5225	3.0325	0.9569		2.0355	2.3889	3.2540	3.5346	5.8006	6.7064	6.0177	5.8976	4.5713	4.7199	4.8805	3.3953
C7	1.5400	2.1860	2.1820	2.1720	1.4565	2.0355		1.0920	1.5365	2.1488	3.9496	4.7674	4.2755	4.2329	2.5882	2.7942	2.8692	2.1329
H8	2.1653	2.5086	2.5193	3.0682	2.0792	2.3889	1.0920		2.1597	3.0501	4.2091	4.8988	4.7724	4.3905	2.7950	2.5564	3.1732	2.4944
C9	2.5814	2.8874	3.5209	2.8082	2.3788	3.2540	1.5365	2.1597		1.0908	2.5605	3.5130	2.8153	2.8166	1.5463	2.1727	2.1805	1.0894
H10	2.7785	3.1881	3.7625	2.5624	2.6356	3.5346	2.1488	3.0501	1.0908		2.8204	3.8166	2.6364	3.1849	2.1780	3.0748	2.5161	1.7498
C11	4.6335	4.3932	5.6718	4.7764	4.9263	5.8006	3.9496	4.2091	2.5605	2.8204		1.0905	1.0914	1.0914	1.5459	2.1681	2.1626	2.7571
H12	5.2981	4.8569	6.3167	5.4976	5.8748	6.7064	4.7674	4.8988	3.5130	3.8166	1.0905		1.7642	1.7646	2.1913	2.5108	2.4996	3.7673
H13	4.8070	4.6531	5.8893	4.6987	5.1056	6.0177	4.2755	4.7724	2.8153	2.6364	1.0914	1.7642		1.7631	2.1874	3.0790	2.5247	3.0936
H14	5.2059	5.1102	6.1908	5.4069	5.0065	5.8976	4.2329	4.3905	2.8166	3.1849	1.0914	1.7646	1.7631		2.1878	2.5258	3.0745	2.5698
C15	3.2069	2.9473	4.2010	3.5555	3.7955	4.5713	2.5882	2.7950	1.5463	2.1780	1.5459	2.1913	2.1874	2.1878		1.0931	1.0912	2.1681
H16	3.5278	3.1728	4.3590	4.1453	4.0610	4.7199	2.7942	2.5564	2.1727	3.0748	2.1681	2.5108	3.0790	2.5258	1.0931		1.7525	2.5377
H17	2.9215	2.3796	3.9319	3.1841	4.1942	4.8805	2.8692	3.1732	2.1805	2.5161	2.1626	2.4996	2.5247	3.0745	1.0912	1.7525		3.0721
H18	3.4854	3.8830	4.2944	3.7459	2.4957	3.3953	2.1329	2.4944	1.0894	1.7498	2.7571	3.7673	3.0936	2.5698	2.1681	2.5377	3.0721

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	109.954	C1	C7	H8	109.530
C1	C7	C9	114.082	H2	C1	H3	107.519
H2	C1	H4	108.676	H2	C1	C7	111.318
H3	C1	H4	108.193	H3	C1	C7	110.841
H4	C1	C7	110.187	O5	C7	H8	108.500
O5	C7	C9	105.243	H6	O5	C7	113.376
C7	C9	H10	108.558	C7	C9	C15	114.191
C7	C9	H18	107.416	H8	C7	C9	109.337
C9	C15	C11	111.805	C9	C15	H16	109.613
C9	C15	H17	110.335	H10	C9	C15	110.159
H10	C9	H18	106.757	C11	C15	H16	109.283
C11	C15	H17	108.963	H12	C11	H13	107.909
H12	C11	H14	107.943	H12	C11	C15	111.263
H13	C11	H14	107.741	H13	C11	C15	110.904
H14	C11	C15	110.935	C15	C9	H18	109.466
H16	C15	H17	106.703

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.373
2	H	0.109
3	H	0.111
4	H	0.121
5	O	-0.600
6	H	0.364
7	C	0.129
8	H	0.078
9	C	-0.150
10	H	0.086
11	C	-0.314
12	H	0.128
13	H	0.091
14	H	0.090
15	C	-0.122
16	H	0.071
17	H	0.071
18	H	0.110

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

	x	y	z	Total
	-0.312	1.856	-1.148	2.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.030	-2.471	2.614
y	-2.471	-43.553	1.363
z	2.614	1.363	-39.754

Traceless
	x	y	z
x	5.624	-2.471	2.614
y	-2.471	-5.661	1.363
z	2.614	1.363	0.037

Polar
3z²-r²	0.074
x²-y²	7.523
xy	-2.471
xz	2.614
yz	1.363

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

	x	y	z
x	9.326	0.007	0.080
y	0.007	7.495	-0.110
z	0.080	-0.110	6.932

<r²> (average value of r²) Å²

<r²>	200.671
(<r²>)^1/2	14.166

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: HF/CEP-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 (2-Pentanol)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)