CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-272.624589
Energy at 298.15K	-272.637862
Nuclear repulsion energy	253.156215

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3650	3.00
2	A	3068	3026	26.44
3	A	3061	3019	30.82
4	A	3056	3014	49.65
5	A	3048	3006	31.04
6	A	3023	2981	34.39
7	A	2996	2955	3.24
8	A	2979	2939	39.08
9	A	2973	2932	17.91
10	A	2971	2930	42.51
11	A	2960	2920	5.51
12	A	2875	2836	60.71
13	A	1475	1455	4.54
14	A	1466	1446	5.57
15	A	1465	1444	1.27
16	A	1462	1442	6.75
17	A	1457	1437	1.17
18	A	1446	1426	0.53
19	A	1388	1369	20.11
20	A	1377	1358	3.26
21	A	1369	1350	18.16
22	A	1349	1331	8.10
23	A	1334	1316	3.24
24	A	1290	1273	0.67
25	A	1272	1255	22.05
26	A	1246	1229	3.83
27	A	1211	1195	13.38
28	A	1152	1136	11.27
29	A	1118	1102	27.06
30	A	1072	1058	18.34
31	A	1067	1053	34.14
32	A	1025	1011	4.94
33	A	978	964	5.26
34	A	939	926	7.82
35	A	894	882	22.58
36	A	854	843	0.72
37	A	821	810	0.25
38	A	731	721	3.71
39	A	477	470	7.50
40	A	437	431	0.92
41	A	401	395	9.21
42	A	313	309	2.57
43	A	302	298	105.93
44	A	263	259	0.54
45	A	245	241	0.36
46	A	179	176	1.41
47	A	114	113	0.00
48	A	81	80	0.44

Unscaled Zero Point Vibrational Energy (zpe) 35389.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34904.9 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 PBEPBE/6-31G**

A	B	C
0.23064	0.05706	0.04923

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.537	1.296	0.209
H2	-0.863	2.108	-0.109
H3	-2.548	1.548	-0.159
H4	-1.570	1.277	1.311
O5	-1.988	-1.103	0.082
H6	-2.878	-0.829	-0.206
C7	-1.085	-0.065	-0.329
H8	-1.043	-0.012	-1.441
C9	0.297	-0.494	0.178
H10	0.273	-0.510	1.285
C11	2.826	-0.146	0.149
H12	3.648	0.491	-0.214
H13	2.888	-0.178	1.250
H14	3.006	-1.170	-0.221
C15	1.461	0.376	-0.313
H16	1.440	0.426	-1.419
H17	1.330	1.416	0.040
H18	0.454	-1.540	-0.143

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1025	1.1044	1.1027	2.4444	2.5466	1.5320	2.1632	2.5629	2.7739	4.5957	5.2647	4.7792	5.1874	3.1791	3.5030	2.8749	3.4826
H2	1.1025		1.7757	1.7909	3.4080	3.5631	2.1956	2.5107	2.8634	3.1761	4.3311	4.7937	4.5986	5.0726	2.9055	3.1386	2.3049	3.8784
H3	1.1044	1.7757		1.7867	2.7205	2.4006	2.1845	2.5181	3.5177	3.7782	5.6425	6.2855	5.8746	6.1834	4.1788	4.3295	3.8850	4.3060
H4	1.1027	1.7909	1.7867		2.7111	2.9066	2.1739	3.0846	2.8111	2.5667	4.7639	5.4927	4.6894	5.4103	3.5543	4.1514	3.1691	3.7605
O5	2.4444	3.4080	2.7205	2.7111		0.9748	1.4361	2.0984	2.3664	2.6283	4.9081	5.8646	5.0982	5.0034	3.7732	4.0419	4.1659	2.4903
H6	2.5466	3.5631	2.4006	2.9066	0.9748		1.9531	2.3575	3.2152	3.5000	5.7551	6.6581	5.9822	5.8937	4.5040	4.6567	4.7755	3.4068
C7	1.5320	2.1956	2.1845	2.1739	1.4361	1.9531		1.1145	1.5326	2.1547	3.9401	4.7666	4.2761	4.2385	2.5832	2.7929	2.8564	2.1387
H8	2.1632	2.5107	2.5181	3.0846	2.0984	2.3575	1.1145		2.1567	3.0676	4.1853	4.8754	4.7672	4.3849	2.7736	2.5213	3.1411	2.5017
C9	2.5629	2.8634	3.5177	2.8111	2.3664	3.2152	1.5326	2.1567		1.1065	2.5528	3.5151	2.8217	2.8207	1.5342	2.1685	2.1756	1.1053
H10	2.7739	3.1761	3.7782	2.5667	2.6283	3.5000	2.1547	3.0676	1.1065		2.8175	3.8263	2.6362	3.1894	2.1794	3.0895	2.5247	1.7696
C11	4.5957	4.3311	5.6425	4.7639	4.9081	5.7551	3.9401	4.1853	2.5528	2.8175		1.1021	1.1033	1.1033	1.5331	2.1695	2.1654	2.7665
H12	5.2647	4.7937	6.2855	5.4927	5.8646	6.6581	4.7666	4.8754	3.5151	3.8263	1.1021		1.7805	1.7810	2.1928	2.5167	2.5086	3.7861
H13	4.7792	4.5986	5.8746	4.6894	5.0982	5.9822	4.2761	4.7672	2.8217	2.6362	1.1033	1.7805		1.7780	2.1885	3.0961	2.5361	3.1177
H14	5.1874	5.0726	6.1834	5.4103	5.0034	5.8937	4.2385	4.3849	2.8207	3.1894	1.1033	1.7810	1.7780		2.1882	2.5367	3.0924	2.5802
C15	3.1791	2.9055	4.1788	3.5543	3.7732	4.5040	2.5832	2.7736	1.5342	2.1794	1.5331	2.1928	2.1885	2.1882		1.1068	1.1056	2.1712
H16	3.5030	3.1386	4.3295	4.1514	4.0419	4.6567	2.7929	2.5213	2.1685	3.0895	2.1695	2.5167	3.0961	2.5367	1.1068		1.7667	2.5419
H17	2.8749	2.3049	3.8850	3.1691	4.1659	4.7755	2.8564	3.1411	2.1756	2.5247	2.1654	2.5086	2.5361	3.0924	1.1056	1.7667		3.0880
H18	3.4826	3.8784	4.3060	3.7605	2.4903	3.4068	2.1387	2.5017	1.1053	1.7696	2.7665	3.7861	3.1177	2.5802	2.1712	2.5419	3.0880

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	110.843	C1	C7	H8	108.616
C1	C7	C9	113.504	H2	C1	H3	107.144
H2	C1	H4	108.611	H2	C1	C7	111.868
H3	C1	H4	108.096	H3	C1	C7	110.862
H4	C1	C7	110.128	O5	C7	H8	110.068
O5	C7	C9	105.662	H6	O5	C7	106.642
C7	C9	H10	108.380	C7	C9	C15	114.769
C7	C9	H18	107.234	H8	C7	C9	108.078
C9	C15	C11	112.666	C9	C15	H16	109.327
C9	C15	H17	109.946	H10	C9	C15	110.186
H10	C9	H18	106.275	C11	C15	H16	109.473
C11	C15	H17	109.221	H12	C11	H13	107.667
H12	C11	H14	107.711	H12	C11	C15	111.584
H13	C11	H14	107.366	H13	C11	C15	111.169
H14	C11	C15	111.147	C15	C9	H18	109.620
H16	C15	H17	105.986

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.375
2	H	0.120
3	H	0.106
4	H	0.130
5	O	-0.514
6	H	0.297
7	C	0.121
8	H	0.084
9	C	-0.195
10	H	0.112
11	C	-0.366
12	H	0.116
13	H	0.121
14	H	0.121
15	C	-0.221
16	H	0.110
17	H	0.112
18	H	0.120

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

	x	y	z	Total
	-0.400	1.218	-0.643	1.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.399	-1.670	1.631
y	-1.670	-41.832	0.684
z	1.631	0.684	-39.540

Traceless
	x	y	z
x	5.287	-1.670	1.631
y	-1.670	-4.362	0.684
z	1.631	0.684	-0.925

Polar
3z²-r²	-1.850
x²-y²	6.433
xy	-1.670
xz	1.631
yz	0.684

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

	x	y	z
x	10.660	-0.107	0.054
y	-0.107	8.483	-0.080
z	0.054	-0.080	7.922

<r²> (average value of r²) Å²

<r²>	241.267
(<r²>)^1/2	15.533

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

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

States and conformations

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