CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-50.133884
Energy at 298.15K	-50.147625
Nuclear repulsion energy	147.060560

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	4134	3735	26.10
2	A	3265	2950	61.82
3	A	3249	2936	191.63
4	A	3241	2928	77.79
5	A	3237	2924	39.84
6	A	3229	2917	11.93
7	A	3204	2895	4.67
8	A	3188	2880	45.05
9	A	3178	2871	35.43
10	A	3174	2868	65.02
11	A	3169	2863	35.50
12	A	3152	2848	49.24
13	A	1643	1484	3.38
14	A	1632	1475	1.03
15	A	1630	1473	1.79
16	A	1628	1471	8.13
17	A	1624	1468	1.94
18	A	1616	1460	0.17
19	A	1569	1418	16.69
20	A	1558	1407	21.63
21	A	1548	1398	0.21
22	A	1520	1373	11.24
23	A	1500	1356	8.58
24	A	1437	1298	6.22
25	A	1426	1289	17.57
26	A	1390	1256	12.55
27	A	1345	1215	34.56
28	A	1283	1159	31.34
29	A	1243	1123	41.98
30	A	1191	1076	42.72
31	A	1152	1041	1.45
32	A	1105	998	4.10
33	A	1079	975	2.97
34	A	1044	943	18.91
35	A	972	878	14.24
36	A	936	846	0.32
37	A	888	802	0.30
38	A	792	715	1.03
39	A	522	471	11.32
40	A	477	431	3.20
41	A	436	394	9.40
42	A	337	305	0.55
43	A	314	283	139.31
44	A	270	244	3.84
45	A	253	229	1.97
46	A	196	177	2.07
47	A	114	103	0.04
48	A	78	71	0.65

Unscaled Zero Point Vibrational Energy (zpe) 38585.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34857.8 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
0.23334	0.05717	0.04928

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.557	1.277	0.201
H2	-0.924	2.085	-0.154
H3	-2.571	1.487	-0.140
H4	-1.560	1.286	1.288
O5	-1.975	-1.111	0.089
H6	-2.848	-0.915	-0.223
C7	-1.084	-0.083	-0.325
H8	-1.062	-0.052	-1.416
C9	0.301	-0.497	0.183
H10	0.277	-0.524	1.272
C11	2.828	-0.147	0.129
H12	3.631	0.503	-0.213
H13	2.900	-0.222	1.212
H14	3.003	-1.138	-0.284
C15	1.455	0.397	-0.298
H16	1.425	0.481	-1.385
H17	1.339	1.406	0.093
H18	0.474	-1.519	-0.149

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0863	1.0896	1.0872	2.4266	2.5785	1.5329	2.1505	2.5696	2.7854	4.6109	5.2617	4.8101	5.1831	3.1778	3.4705	2.9012	3.4736
H2	1.0863		1.7528	1.7664	3.3730	3.5645	2.1806	2.4853	2.8777	3.2065	4.3738	4.8215	4.6696	5.0815	2.9201	3.0993	2.3749	3.8653
H3	1.0896	1.7528		1.7609	2.6746	2.4188	2.1700	2.5046	3.5056	3.7615	5.6467	6.2796	5.8888	6.1628	4.1740	4.3051	3.9177	4.2784
H4	1.0872	1.7664	1.7609		2.7119	2.9643	2.1681	3.0575	2.8042	2.5792	4.7584	5.4591	4.7081	5.4003	3.5203	4.0865	3.1373	3.7506
O5	2.4266	3.3730	2.6746	2.7119		0.9471	1.4218	2.0550	2.3595	2.6109	4.8991	5.8414	5.0813	4.9926	3.7674	4.0337	4.1618	2.4943
H6	2.5785	3.5645	2.4188	2.9643	0.9471		1.9525	2.3148	3.2022	3.4862	5.7380	6.6317	5.9646	5.8555	4.4992	4.6429	4.7975	3.3768
C7	1.5329	2.1806	2.1700	2.1681	1.4218	1.9525		1.0923	1.5324	2.1440	3.9386	4.7524	4.2725	4.2215	2.5846	2.7820	2.8748	2.1260
H8	2.1505	2.4853	2.5046	3.0575	2.0550	2.3148	1.0923		2.1479	3.0400	4.1863	4.8759	4.7575	4.3574	2.7907	2.5438	3.1885	2.4735
C9	2.5696	2.8777	3.5056	2.8042	2.3595	3.2022	1.5324	2.1479		1.0893	2.5514	3.4990	2.8088	2.8159	1.5374	2.1628	2.1701	1.0879
H10	2.7854	3.2065	3.7615	2.5792	2.6109	3.4862	2.1440	3.0400	1.0893		2.8199	3.8082	2.6406	3.1976	2.1679	3.0632	2.4986	1.7451
C11	4.6109	4.3738	5.6467	4.7584	4.8991	5.7380	3.9386	4.1863	2.5514	2.8199		1.0877	1.0882	1.0880	1.5368	2.1565	2.1515	2.7391
H12	5.2617	4.8215	6.2796	5.4591	5.8414	6.6317	4.7524	4.8759	3.4990	3.8082	1.0877		1.7577	1.7579	2.1796	2.4972	2.4822	3.7495
H13	4.8101	4.6696	5.8888	4.7081	5.0813	5.9646	4.2725	4.7575	2.8088	2.6406	1.0882	1.7577		1.7571	2.1796	3.0677	2.5179	3.0695
H14	5.1831	5.0815	6.1628	5.4003	4.9926	5.8555	4.2215	4.3574	2.8159	3.1976	1.0880	1.7579	1.7571		2.1801	2.5142	3.0633	2.5616
C15	3.1778	2.9201	4.1740	3.5203	3.7674	4.4992	2.5846	2.7907	1.5374	2.1679	1.5368	2.1796	2.1796	2.1801		1.0903	1.0882	2.1584
H16	3.4705	3.0993	4.3051	4.0865	4.0337	4.6429	2.7820	2.5438	2.1628	3.0632	2.1565	2.4972	3.0677	2.5142	1.0903		1.7456	2.5363
H17	2.9012	2.3749	3.9177	3.1373	4.1618	4.7975	2.8748	3.1885	2.1701	2.4986	2.1515	2.4822	2.5179	3.0633	1.0882	1.7456		3.0603
H18	3.4736	3.8653	4.2784	3.7506	2.4943	3.3768	2.1260	2.4735	1.0879	1.7451	2.7391	3.7495	3.0695	2.5616	2.1584	2.5363	3.0603

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	110.366	C1	C7	H8	108.849
C1	C7	C9	113.920	H2	C1	H3	107.333
H2	C1	H4	108.730	H2	C1	C7	111.586
H3	C1	H4	107.990	H3	C1	C7	110.542
H4	C1	C7	110.531	O5	C7	H8	108.948
O5	C7	C9	105.952	H6	O5	C7	109.379
C7	C9	H10	108.546	C7	C9	C15	114.693
C7	C9	H18	107.240	H8	C7	C9	108.681
C9	C15	C11	112.187	C9	C15	H16	109.612
C9	C15	H17	110.309	H10	C9	C15	110.068
H10	C9	H18	106.550	C11	C15	H16	109.168
C11	C15	H17	108.894	H12	C11	H13	107.760
H12	C11	H14	107.798	H12	C11	C15	111.143
H13	C11	H14	107.689	H13	C11	C15	111.116
H14	C11	C15	111.170	C15	C9	H18	109.401
H16	C15	H17	106.502

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.593
2	H	0.166
3	H	0.154
4	H	0.167
5	O	-0.691
6	H	0.438
7	C	0.269
8	H	0.117
9	C	-0.339
10	H	0.151
11	C	-0.509
12	H	0.170
13	H	0.153
14	H	0.155
15	C	-0.265
16	H	0.140
17	H	0.146
18	H	0.172

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

	x	y	z	Total
	-0.364	1.488	-0.945	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.332	-1.855	2.251
y	-1.855	-43.086	1.061
z	2.251	1.061	-39.940

Traceless
	x	y	z
x	5.181	-1.855	2.251
y	-1.855	-4.950	1.061
z	2.251	1.061	-0.231

Polar
3z²-r²	-0.462
x²-y²	6.754
xy	-1.855
xz	2.251
yz	1.061

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

	x	y	z
x	9.983	-0.105	0.047
y	-0.105	8.378	-0.078
z	0.047	-0.078	8.011

<r²> (average value of r²) Å²

<r²>	198.552
(<r²>)^1/2	14.091

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

using model chemistry: HF/CEP-121G*

States and conformations

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