CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.979603
Energy at 298.15K	-272.993009
Nuclear repulsion energy	253.690416

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3581	5.04
2	A	3126	2994	32.34
3	A	3112	2982	41.95
4	A	3109	2979	72.30
5	A	3102	2972	31.92
6	A	3081	2952	33.01
7	A	3055	2927	4.00
8	A	3043	2916	40.11
9	A	3040	2912	23.79
10	A	3037	2909	38.75
11	A	3026	2899	9.33
12	A	2961	2837	57.69
13	A	1542	1477	3.70
14	A	1531	1467	1.53
15	A	1530	1466	4.60
16	A	1528	1463	5.73
17	A	1524	1460	1.64
18	A	1513	1450	0.31
19	A	1448	1387	17.18
20	A	1442	1381	5.62
21	A	1437	1377	11.43
22	A	1414	1354	11.39
23	A	1394	1336	5.57
24	A	1343	1286	1.20
25	A	1331	1275	15.53
26	A	1298	1243	7.98
27	A	1261	1208	20.46
28	A	1199	1149	14.83
29	A	1156	1108	31.80
30	A	1109	1063	44.56
31	A	1090	1044	1.79
32	A	1044	1000	3.13
33	A	1016	973	4.50
34	A	970	929	14.35
35	A	919	880	21.10
36	A	886	849	0.62
37	A	841	806	0.22
38	A	755	724	2.60
39	A	493	472	8.51
40	A	449	430	1.40
41	A	411	394	8.71
42	A	321	308	2.27
43	A	310	297	116.47
44	A	264	253	0.42
45	A	246	235	0.27
46	A	185	178	1.59
47	A	111	106	0.01
48	A	77	74	0.49

Unscaled Zero Point Vibrational Energy (zpe) 36408.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34879.2 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 B3LYPultrafine/6-31G*

A	B	C
0.23199	0.05712	0.04930

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.545	1.292	0.208
H2	-0.882	2.103	-0.114
H3	-2.553	1.531	-0.157
H4	-1.574	1.278	1.304
O5	-1.982	-1.102	0.081
H6	-2.871	-0.851	-0.214
C7	-1.082	-0.065	-0.327
H8	-1.047	-0.019	-1.430
C9	0.298	-0.490	0.181
H10	0.275	-0.503	1.280
C11	2.825	-0.147	0.147
H12	3.641	0.489	-0.215
H13	2.888	-0.179	1.242
H14	3.003	-1.164	-0.223
C15	1.461	0.379	-0.312
H16	1.441	0.427	-1.411
H17	1.337	1.412	0.041
H18	0.456	-1.529	-0.137

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0955	1.0981	1.0961	2.4367	2.5551	1.5302	2.1559	2.5631	2.7715	4.6010	5.2648	4.7839	5.1859	3.1840	3.5042	2.8885	3.4752
H2	1.0955		1.7663	1.7803	3.3938	3.5624	2.1878	2.5023	2.8640	3.1736	4.3445	4.8040	4.6113	5.0769	2.9158	3.1442	2.3292	3.8705
H3	1.0981	1.7663		1.7757	2.7041	2.4033	2.1766	2.5076	3.5100	3.7674	5.6415	6.2812	5.8723	6.1745	4.1784	4.3286	3.8961	4.2908
H4	1.0961	1.7803	1.7757		2.7059	2.9178	2.1687	3.0709	2.8085	2.5670	4.7666	5.4892	4.6948	5.4073	3.5540	4.1449	3.1757	3.7512
O5	2.4367	3.3938	2.7041	2.7059		0.9699	1.4318	2.0808	2.3621	2.6247	4.9013	5.8510	5.0909	4.9940	3.7683	4.0343	4.1629	2.4842
H6	2.5551	3.5624	2.4033	2.9178	0.9699		1.9569	2.3447	3.2134	3.5000	5.7508	6.6485	5.9784	5.8819	4.5043	4.6536	4.7840	3.3961
C7	1.5302	2.1878	2.1766	2.1687	1.4318	1.9569		1.1047	1.5305	2.1484	3.9370	4.7572	4.2709	4.2313	2.5818	2.7897	2.8578	2.1317
H8	2.1559	2.5023	2.5076	3.0709	2.0808	2.3447	1.1047		2.1510	3.0540	4.1834	4.8698	4.7597	4.3782	2.7747	2.5277	3.1452	2.4924
C9	2.5631	2.8640	3.5100	2.8085	2.3621	3.2134	1.5305	2.1510		1.0991	2.5510	3.5064	2.8168	2.8169	1.5338	2.1637	2.1713	1.0979
H10	2.7715	3.1736	3.7674	2.5670	2.6247	3.5000	2.1484	3.0540	1.0991		2.8129	3.8144	2.6336	3.1838	2.1725	3.0762	2.5151	1.7587
C11	4.6010	4.3445	5.6415	4.7666	4.9013	5.7508	3.9370	4.1834	2.5510	2.8129		1.0960	1.0969	1.0968	1.5326	2.1619	2.1576	2.7576
H12	5.2648	4.8040	6.2812	5.4892	5.8510	6.6485	4.7572	4.8698	3.5064	3.8144	1.0960		1.7709	1.7713	2.1851	2.5051	2.4958	3.7712
H13	4.7839	4.6113	5.8723	4.6948	5.0909	5.9784	4.2709	4.7597	2.8168	2.6336	1.0969	1.7709		1.7690	2.1829	3.0822	2.5259	3.1048
H14	5.1859	5.0769	6.1745	5.4073	4.9940	5.8819	4.2313	4.3782	2.8169	3.1838	1.0968	1.7713	1.7690		2.1829	2.5259	3.0784	2.5742
C15	3.1840	2.9158	4.1784	3.5540	3.7683	4.5043	2.5818	2.7747	1.5338	2.1725	1.5326	2.1851	2.1829	2.1829		1.0996	1.0981	2.1637
H16	3.5042	3.1442	4.3286	4.1449	4.0343	4.6536	2.7897	2.5277	2.1637	3.0762	2.1619	2.5051	3.0822	2.5259	1.0996		1.7570	2.5334
H17	2.8885	2.3292	3.8961	3.1757	4.1629	4.7840	2.8578	3.1452	2.1713	2.5151	2.1576	2.4958	2.5259	3.0784	1.0981	1.7570		3.0745
H18	3.4752	3.8705	4.2908	3.7512	2.4842	3.3961	2.1317	2.4924	1.0979	1.7587	2.7576	3.7712	3.1048	2.5742	2.1637	2.5334	3.0745

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	110.655	C1	C7	H8	108.738
C1	C7	C9	113.736	H2	C1	H3	107.257
H2	C1	H4	108.642	H2	C1	C7	111.794
H3	C1	H4	108.047	H3	C1	C7	110.739
H4	C1	C7	110.231	O5	C7	H8	109.568
O5	C7	C9	105.714	H6	O5	C7	107.574
C7	C9	H10	108.455	C7	C9	C15	114.822
C7	C9	H18	107.243	H8	C7	C9	108.336
C9	C15	C11	112.593	C9	C15	H16	109.396
C9	C15	H17	110.073	H10	C9	C15	110.106
H10	C9	H18	106.355	C11	C15	H16	109.332
C11	C15	H17	109.082	H12	C11	H13	107.718
H12	C11	H14	107.767	H12	C11	C15	111.383
H13	C11	H14	107.496	H13	C11	C15	111.147
H14	C11	C15	111.150	C15	C9	H18	109.490
H16	C15	H17	106.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	H	0.147
3	H	0.131
4	H	0.154
5	O	-0.630
6	H	0.384
7	C	0.149
8	H	0.106
9	C	-0.250
10	H	0.136
11	C	-0.441
12	H	0.141
13	H	0.144
14	H	0.144
15	C	-0.259
16	H	0.131
17	H	0.134
18	H	0.144

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

	x	y	z	Total
	-0.392	1.293	-0.719	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.592	-1.723	1.783
y	-1.723	-42.080	0.775
z	1.783	0.775	-39.539

Traceless
	x	y	z
x	5.217	-1.723	1.783
y	-1.723	-4.515	0.775
z	1.783	0.775	-0.703

Polar
3z²-r²	-1.406
x²-y²	6.488
xy	-1.723
xz	1.783
yz	0.775

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

	x	y	z
x	10.066	-0.075	0.054
y	-0.075	8.087	-0.073
z	0.054	-0.073	7.618

<r²> (average value of r²) Å²

<r²>	240.942
(<r²>)^1/2	15.522

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

using model chemistry: B3LYPultrafine/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 (2-Pentanol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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