CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-272.979624
Energy at 298.15K	-272.993057
Nuclear repulsion energy	253.701134

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3590	5.09
2	A	3126	3002	32.35
3	A	3113	2989	43.44
4	A	3110	2986	71.60
5	A	3103	2980	31.86
6	A	3082	2960	32.65
7	A	3055	2934	4.99
8	A	3044	2923	40.95
9	A	3040	2920	21.59
10	A	3037	2917	38.88
11	A	3026	2906	10.25
12	A	2962	2845	57.51
13	A	1542	1481	3.85
14	A	1531	1470	2.85
15	A	1530	1470	3.05
16	A	1528	1468	5.77
17	A	1524	1464	1.71
18	A	1514	1454	0.35
19	A	1447	1390	17.54
20	A	1443	1386	4.40
21	A	1437	1380	12.52
22	A	1413	1357	11.38
23	A	1394	1339	5.36
24	A	1344	1290	1.25
25	A	1331	1278	15.59
26	A	1299	1247	7.92
27	A	1261	1211	20.36
28	A	1199	1152	14.67
29	A	1156	1111	31.39
30	A	1110	1066	44.36
31	A	1090	1047	2.03
32	A	1044	1003	3.14
33	A	1017	976	4.48
34	A	971	932	14.69
35	A	919	883	21.00
36	A	887	852	0.69
37	A	842	809	0.22
38	A	756	726	2.62
39	A	493	474	8.44
40	A	450	432	1.39
41	A	412	395	8.83
42	A	321	308	1.25
43	A	312	299	117.32
44	A	267	256	0.65
45	A	249	239	0.35
46	A	185	177	1.56
47	A	115	110	0.01
48	A	82	79	0.49

Unscaled Zero Point Vibrational Energy (zpe) 36426.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34980.2 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 B3LYP/6-31G*

A	B	C
0.23198	0.05714	0.04931

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	1.293	0.208
H2	-0.881	2.103	-0.116
H3	-2.551	1.531	-0.154
H4	-1.569	1.279	1.304
O5	-1.983	-1.100	0.082
H6	-2.872	-0.849	-0.213
C7	-1.083	-0.065	-0.327
H8	-1.049	-0.019	-1.430
C9	0.297	-0.492	0.179
H10	0.275	-0.507	1.278
C11	2.825	-0.146	0.148
H12	3.641	0.489	-0.214
H13	2.887	-0.178	1.243
H14	3.003	-1.163	-0.221
C15	1.461	0.378	-0.313
H16	1.441	0.426	-1.411
H17	1.334	1.410	0.040
H18	0.455	-1.530	-0.141

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0956	1.0981	1.0961	2.4368	2.5561	1.5303	2.1559	2.5632	2.7725	4.5985	5.2618	4.7806	5.1846	3.1821	3.5039	2.8840	3.4755
H2	1.0956		1.7664	1.7803	3.3940	3.5628	2.1881	2.5016	2.8653	3.1769	4.3429	4.8016	4.6095	5.0761	2.9147	3.1436	2.3261	3.8711
H3	1.0981	1.7664		1.7757	2.7029	2.4030	2.1763	2.5081	3.5098	3.7674	5.6399	6.2793	5.8693	6.1742	4.1774	4.3297	3.8924	4.2907
H4	1.0961	1.7803	1.7757		2.7068	2.9205	2.1687	3.0708	2.8077	2.5672	4.7613	5.4831	4.6885	5.4034	3.5500	4.1426	3.1689	3.7515
O5	2.4368	3.3940	2.7029	2.7068		0.9699	1.4318	2.0809	2.3620	2.6233	4.9018	5.8513	5.0907	4.9958	3.7682	4.0356	4.1605	2.4852
H6	2.5561	3.5628	2.4030	2.9205	0.9699		1.9570	2.3442	3.2134	3.4994	5.7512	6.6487	5.9781	5.8837	4.5041	4.6549	4.7815	3.3965
C7	1.5303	2.1881	2.1763	2.1687	1.4318	1.9570		1.1047	1.5306	2.1484	3.9370	4.7569	4.2704	4.2323	2.5815	2.7906	2.8554	2.1318
H8	2.1559	2.5016	2.5081	3.0708	2.0809	2.3442	1.1047		2.1509	3.0539	4.1848	4.8711	4.7606	4.3808	2.7754	2.5297	3.1439	2.4915
C9	2.5632	2.8653	3.5098	2.8077	2.3620	3.2134	1.5306	2.1509		1.0991	2.5511	3.5064	2.8173	2.8168	1.5337	2.1637	2.1709	1.0978
H10	2.7725	3.1769	3.7674	2.5672	2.6233	3.4994	2.1484	3.0539	1.0991		2.8117	3.8137	2.6327	3.1816	2.1723	3.0762	2.5157	1.7587
C11	4.5985	4.3429	5.6399	4.7613	4.9018	5.7512	3.9370	4.1848	2.5511	2.8117		1.0960	1.0969	1.0968	1.5326	2.1619	2.1578	2.7595
H12	5.2618	4.8016	6.2793	5.4831	5.8513	6.6487	4.7569	4.8711	3.5064	3.8137	1.0960		1.7709	1.7713	2.1851	2.5047	2.4963	3.7726
H13	4.7806	4.6095	5.8693	4.6885	5.0907	5.9781	4.2704	4.7606	2.8173	2.6327	1.0969	1.7709		1.7690	2.1829	3.0822	2.5259	3.1080
H14	5.1846	5.0761	6.1742	5.4034	4.9958	5.8837	4.2323	4.3808	2.8168	3.1816	1.0968	1.7713	1.7690		2.1828	2.5261	3.0786	2.5760
C15	3.1821	2.9147	4.1774	3.5500	3.7682	4.5041	2.5815	2.7754	1.5337	2.1723	1.5326	2.1851	2.1829	2.1828		1.0996	1.0981	2.1638
H16	3.5039	3.1436	4.3297	4.1426	4.0356	4.6549	2.7906	2.5297	2.1637	3.0762	2.1619	2.5047	3.0822	2.5261	1.0996		1.7570	2.5325
H17	2.8840	2.3261	3.8924	3.1689	4.1605	4.7815	2.8554	3.1439	2.1709	2.5157	2.1578	2.4963	2.5259	3.0786	1.0981	1.7570		3.0744
H18	3.4755	3.8711	4.2907	3.7515	2.4852	3.3965	2.1318	2.4915	1.0978	1.7587	2.7595	3.7726	3.1080	2.5760	2.1638	2.5325	3.0744

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	110.660	C1	C7	H8	108.736
C1	C7	C9	113.739	H2	C1	H3	107.263
H2	C1	H4	108.645	H2	C1	C7	111.806
H3	C1	H4	108.051	H3	C1	C7	110.713
H4	C1	C7	110.233	O5	C7	H8	109.575
O5	C7	C9	105.702	H6	O5	C7	107.584
C7	C9	H10	108.449	C7	C9	C15	114.799
C7	C9	H18	107.250	H8	C7	C9	108.334
C9	C15	C11	112.605	C9	C15	H16	109.395
C9	C15	H17	110.049	H10	C9	C15	110.102
H10	C9	H18	106.360	C11	C15	H16	109.329
C11	C15	H17	109.097	H12	C11	H13	107.720
H12	C11	H14	107.764	H12	C11	C15	111.380
H13	C11	H14	107.499	H13	C11	C15	111.151
H14	C11	C15	111.147	C15	C9	H18	109.511
H16	C15	H17	106.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.464	-0.296	-0.381
2	H	0.147	0.058	0.085
3	H	0.131	0.064	0.091
4	H	0.154	0.079	0.111
5	O	-0.630	-0.666	-0.648
6	H	0.384	0.401	0.406
7	C	0.149	0.370	0.306
8	H	0.106	-0.043	-0.006
9	C	-0.250	-0.034	-0.117
10	H	0.136	0.032	0.068
11	C	-0.441	-0.189	-0.258
12	H	0.141	0.048	0.065
13	H	0.144	0.038	0.060
14	H	0.144	0.045	0.064
15	C	-0.259	0.083	0.084
16	H	0.131	-0.016	-0.002
17	H	0.134	-0.006	0.009
18	H	0.144	0.031	0.063

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

	x	y	z	Total
	-0.392	1.292	-0.721	1.530
CHELPG	-0.384	1.294	-0.708	1.525
AIM
ESP	-0.390	1.290	-0.709	1.523

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.595	-1.725	1.786
y	-1.725	-42.077	0.776
z	1.786	0.776	-39.540

Traceless
	x	y	z
x	5.214	-1.725	1.786
y	-1.725	-4.510	0.776
z	1.786	0.776	-0.704

Polar
3z²-r²	-1.408
x²-y²	6.482
xy	-1.725
xz	1.786
yz	0.776

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

	x	y	z
x	10.070	-0.072	0.056
y	-0.072	8.092	-0.072
z	0.056	-0.072	7.617

<r²> (average value of r²) Å²

<r²>	240.892
(<r²>)^1/2	15.521

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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